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 2h8q_1_B DATA FIRST_RESID 7 DATA SEQUENCE VIKEFMRFKV RMEGTVNGHE FEIEGEGEGR PYEGHNTVKL KVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYVKHP ADIPDYMKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG CFIYKVKFIG VNFPSDGPVM QKKTMGWEAS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKDGGHYLVE FKSIYMAKKP VQLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTIVEQYER TEGRHHLFL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.076 176.094 -0.029 0.000 1.182 7 V CA 0.000 62.311 62.300 0.018 0.000 1.235 7 V CB 0.000 31.860 31.823 0.061 0.000 1.184 8 I N 4.981 125.585 120.570 0.057 0.000 2.241 8 I HA 0.317 4.487 4.170 -0.000 0.000 0.294 8 I C 0.365 176.596 176.117 0.190 0.000 1.145 8 I CA -0.299 61.040 61.300 0.066 0.000 1.261 8 I CB 0.454 38.518 38.000 0.106 0.000 1.475 8 I HN 0.243 nan 8.210 nan 0.000 0.533 9 K N 2.819 123.263 120.400 0.074 0.000 2.276 9 K HA 0.036 4.356 4.320 -0.000 0.000 0.259 9 K C 0.995 177.764 176.600 0.282 0.000 1.001 9 K CA -0.181 56.191 56.287 0.141 0.000 0.927 9 K CB 0.312 32.861 32.500 0.082 0.000 0.969 9 K HN 0.206 nan 8.250 nan 0.000 0.490 10 E N 0.148 120.518 120.200 0.283 0.000 2.401 10 E HA -0.079 4.271 4.350 -0.000 0.000 0.199 10 E C -0.413 176.395 176.600 0.347 0.000 1.023 10 E CA 0.677 57.288 56.400 0.352 0.000 0.859 10 E CB -0.326 29.490 29.700 0.194 0.000 0.780 10 E HN 0.447 nan 8.360 nan 0.000 0.523 11 F N -0.083 119.972 119.950 0.175 0.000 2.585 11 F HA 0.559 5.086 4.527 -0.000 0.000 0.319 11 F C -0.861 175.024 175.800 0.141 0.000 1.165 11 F CA -0.906 57.199 58.000 0.175 0.000 0.949 11 F CB 1.182 40.261 39.000 0.132 0.000 1.218 11 F HN -0.167 nan 8.300 nan 0.000 0.453 12 M N 5.232 124.390 119.600 -0.737 0.000 2.622 12 M HA 0.562 5.042 4.480 -0.000 0.000 0.276 12 M C -1.243 174.750 176.300 -0.513 0.000 1.265 12 M CA -0.764 54.241 55.300 -0.492 0.000 0.850 12 M CB 3.052 35.514 32.600 -0.229 0.000 1.720 12 M HN 0.647 nan 8.290 nan 0.000 0.465 13 R N 0.488 120.885 120.500 -0.171 0.000 2.837 13 R HA 0.907 5.247 4.340 -0.000 0.000 0.271 13 R C -1.470 174.934 176.300 0.173 0.000 0.993 13 R CA -0.599 55.488 56.100 -0.020 0.000 0.931 13 R CB 2.718 33.000 30.300 -0.030 0.000 1.206 13 R HN 0.695 nan 8.270 nan 0.000 0.474 14 F N -1.626 118.328 119.950 0.007 0.000 2.664 14 F HA 0.684 5.211 4.527 -0.000 0.000 0.317 14 F C -1.268 174.466 175.800 -0.109 0.000 1.108 14 F CA -1.299 56.649 58.000 -0.087 0.000 0.957 14 F CB 1.562 40.352 39.000 -0.350 0.000 1.365 14 F HN 0.106 nan 8.300 nan 0.000 0.475 15 K N 1.294 121.725 120.400 0.052 0.000 2.371 15 K HA 0.763 5.082 4.320 -0.000 0.000 0.251 15 K C -1.821 174.898 176.600 0.200 0.000 0.934 15 K CA -1.108 55.201 56.287 0.037 0.000 0.798 15 K CB 2.754 35.273 32.500 0.031 0.000 1.204 15 K HN 0.648 nan 8.250 nan 0.000 0.427 16 V N 2.466 122.525 119.914 0.242 0.000 2.925 16 V HA 0.615 4.735 4.120 -0.000 0.000 0.311 16 V C -1.619 174.634 176.094 0.264 0.000 1.104 16 V CA -0.698 61.821 62.300 0.365 0.000 0.954 16 V CB 1.989 34.185 31.823 0.620 0.000 1.022 16 V HN 0.801 nan 8.190 nan 0.000 0.427 17 R N 6.278 126.942 120.500 0.274 0.000 2.574 17 R HA 0.693 5.033 4.340 -0.000 0.000 0.288 17 R C -1.693 174.745 176.300 0.229 0.000 1.004 17 R CA -0.686 55.542 56.100 0.213 0.000 0.895 17 R CB 1.990 32.373 30.300 0.138 0.000 1.191 17 R HN 0.851 nan 8.270 nan 0.000 0.444 18 M N 3.598 123.340 119.600 0.237 0.000 2.327 18 M HA 0.389 4.869 4.480 -0.000 0.000 0.298 18 M C -1.527 174.799 176.300 0.043 0.000 1.065 18 M CA -0.430 54.979 55.300 0.182 0.000 0.916 18 M CB 2.325 35.135 32.600 0.349 0.000 1.630 18 M HN 0.655 nan 8.290 nan 0.000 0.442 19 E N 3.085 123.248 120.200 -0.061 0.000 2.129 19 E HA 0.611 4.961 4.350 -0.000 0.000 0.268 19 E C -0.570 175.823 176.600 -0.346 0.000 0.900 19 E CA -0.622 55.667 56.400 -0.186 0.000 0.755 19 E CB 2.108 31.739 29.700 -0.115 0.000 1.117 19 E HN 0.870 nan 8.360 nan 0.000 0.410 20 G N 1.372 109.647 108.800 -0.875 0.000 2.658 20 G HA2 0.638 4.598 3.960 -0.000 0.000 0.292 20 G HA3 0.638 4.598 3.960 -0.000 0.000 0.292 20 G C -0.874 173.532 174.900 -0.824 0.000 1.320 20 G CA -0.428 44.059 45.100 -1.022 0.000 0.933 20 G HN 0.301 nan 8.290 nan 0.000 0.476 21 T N -0.119 114.401 114.554 -0.057 0.000 2.991 21 T HA 0.505 4.855 4.350 -0.000 0.000 0.303 21 T C -1.060 173.861 174.700 0.369 0.000 1.015 21 T CA -0.308 61.918 62.100 0.210 0.000 1.007 21 T CB 1.762 70.686 68.868 0.093 0.000 1.034 21 T HN 0.461 nan 8.240 nan 0.000 0.446 22 V N 3.990 124.122 119.914 0.363 0.000 2.447 22 V HA 0.400 4.520 4.120 -0.000 0.000 0.292 22 V C -0.117 176.065 176.094 0.146 0.000 1.021 22 V CA -1.088 61.263 62.300 0.086 0.000 0.850 22 V CB 1.222 32.658 31.823 -0.643 0.000 1.005 22 V HN 0.988 nan 8.190 nan 0.000 0.426 23 N N 4.160 122.958 118.700 0.163 0.000 2.688 23 N HA -0.203 4.537 4.740 -0.000 0.000 0.258 23 N C 1.216 176.823 175.510 0.162 0.000 1.016 23 N CA 1.753 54.895 53.050 0.153 0.000 0.747 23 N CB -0.919 37.655 38.487 0.144 0.000 0.895 23 N HN 1.505 nan 8.380 nan 0.000 0.543 24 G N -1.100 107.791 108.800 0.153 0.000 2.184 24 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.264 24 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.264 24 G C -0.193 174.825 174.900 0.197 0.000 0.975 24 G CA 0.665 45.850 45.100 0.142 0.000 0.642 24 G HN 0.826 nan 8.290 nan 0.000 0.536 25 H N 1.477 120.658 119.070 0.185 0.000 2.541 25 H HA 0.450 5.006 4.556 -0.000 0.000 0.316 25 H C -0.060 175.497 175.328 0.380 0.000 1.043 25 H CA -0.347 55.851 56.048 0.249 0.000 1.232 25 H CB 0.692 30.616 29.762 0.271 0.000 1.406 25 H HN 0.496 nan 8.280 nan 0.000 0.469 26 E N 5.081 125.203 120.200 -0.130 0.000 2.349 26 E HA 0.277 4.627 4.350 -0.000 0.000 0.265 26 E C -0.608 176.076 176.600 0.140 0.000 1.064 26 E CA -0.333 56.059 56.400 -0.013 0.000 0.886 26 E CB 1.441 31.087 29.700 -0.091 0.000 1.036 26 E HN 0.467 nan 8.360 nan 0.000 0.413 27 F N -1.696 118.270 119.950 0.027 0.000 2.773 27 F HA 0.517 5.044 4.527 -0.000 0.000 0.314 27 F C -1.257 174.602 175.800 0.098 0.000 1.160 27 F CA -1.129 56.929 58.000 0.097 0.000 0.920 27 F CB 1.390 40.529 39.000 0.232 0.000 1.323 27 F HN 0.213 nan 8.300 nan 0.000 0.457 28 E N 1.715 122.059 120.200 0.239 0.000 2.331 28 E HA 0.707 5.057 4.350 -0.000 0.000 0.275 28 E C -1.548 175.213 176.600 0.270 0.000 0.895 28 E CA -0.824 55.659 56.400 0.139 0.000 0.753 28 E CB 3.465 33.207 29.700 0.070 0.000 1.216 28 E HN 0.607 nan 8.360 nan 0.000 0.434 29 I N 1.158 121.888 120.570 0.267 0.000 2.785 29 I HA 0.394 4.564 4.170 -0.000 0.000 0.302 29 I C -0.625 175.607 176.117 0.193 0.000 1.069 29 I CA -0.705 60.764 61.300 0.282 0.000 1.045 29 I CB 2.366 40.616 38.000 0.418 0.000 1.236 29 I HN 0.427 nan 8.210 nan 0.000 0.429 30 E N 1.600 121.877 120.200 0.127 0.000 2.293 30 E HA 0.773 5.123 4.350 -0.000 0.000 0.270 30 E C -0.803 175.818 176.600 0.034 0.000 0.879 30 E CA -0.573 55.880 56.400 0.089 0.000 0.756 30 E CB 2.647 32.390 29.700 0.071 0.000 1.208 30 E HN 0.796 nan 8.360 nan 0.000 0.428 31 G N 1.505 110.323 108.800 0.029 0.000 2.682 31 G HA2 0.590 4.550 3.960 -0.000 0.000 0.290 31 G HA3 0.590 4.550 3.960 -0.000 0.000 0.290 31 G C -1.404 173.463 174.900 -0.055 0.000 1.425 31 G CA -0.604 44.477 45.100 -0.031 0.000 0.807 31 G HN 0.382 nan 8.290 nan 0.000 0.482 32 E N -1.028 119.081 120.200 -0.151 0.000 2.321 32 E HA 0.589 4.939 4.350 -0.000 0.000 0.278 32 E C -0.529 175.783 176.600 -0.480 0.000 0.902 32 E CA -0.894 55.331 56.400 -0.292 0.000 0.758 32 E CB 2.653 32.249 29.700 -0.172 0.000 1.213 32 E HN 0.859 nan 8.360 nan 0.000 0.426 33 G N 1.290 109.467 108.800 -1.038 0.000 2.727 33 G HA2 0.694 4.654 3.960 -0.000 0.000 0.289 33 G HA3 0.694 4.654 3.960 -0.000 0.000 0.289 33 G C -1.325 173.039 174.900 -0.894 0.000 1.418 33 G CA -0.562 43.894 45.100 -1.075 0.000 0.818 33 G HN 0.575 nan 8.290 nan 0.000 0.486 34 E N -1.876 118.112 120.200 -0.353 0.000 2.422 34 E HA 0.658 5.008 4.350 -0.000 0.000 0.280 34 E C -0.509 176.083 176.600 -0.013 0.000 1.091 34 E CA -0.607 55.720 56.400 -0.122 0.000 0.849 34 E CB 1.378 31.061 29.700 -0.029 0.000 1.353 34 E HN 1.680 nan 8.360 nan 0.000 0.449 35 G N 0.314 109.113 108.800 -0.002 0.000 2.427 35 G HA2 0.394 4.354 3.960 -0.000 0.000 0.306 35 G HA3 0.394 4.354 3.960 -0.000 0.000 0.306 35 G C -1.531 173.576 174.900 0.344 0.000 1.280 35 G CA -1.026 44.208 45.100 0.223 0.000 0.837 35 G HN 0.353 nan 8.290 nan 0.000 0.482 36 R N 1.115 121.901 120.500 0.476 0.000 2.505 36 R HA 0.296 4.636 4.340 -0.000 0.000 0.284 36 R C -1.912 174.575 176.300 0.311 0.000 1.324 36 R CA -1.588 54.746 56.100 0.391 0.000 1.432 36 R CB 2.038 32.584 30.300 0.409 0.000 1.107 36 R HN 0.194 nan 8.270 nan 0.000 0.587 37 P HA -0.234 nan 4.420 nan 0.000 0.220 37 P C 0.366 177.481 177.300 -0.308 0.000 1.155 37 P CA 1.711 64.613 63.100 -0.330 0.000 0.880 37 P CB 0.079 31.367 31.700 -0.687 0.000 0.790 38 Y N -1.185 119.161 120.300 0.076 0.000 2.544 38 Y HA 0.056 4.606 4.550 -0.000 0.000 0.286 38 Y C 2.078 178.030 175.900 0.087 0.000 1.141 38 Y CA 0.532 58.678 58.100 0.076 0.000 1.299 38 Y CB -0.918 37.583 38.460 0.068 0.000 1.030 38 Y HN 0.095 nan 8.280 nan 0.000 0.543 39 E N -0.604 119.731 120.200 0.226 0.000 2.415 39 E HA 0.218 4.568 4.350 -0.000 0.000 0.197 39 E C 1.148 177.743 176.600 -0.007 0.000 1.007 39 E CA 0.418 56.938 56.400 0.199 0.000 0.890 39 E CB 0.359 30.276 29.700 0.361 0.000 0.891 39 E HN 0.356 nan 8.360 nan 0.000 0.496 40 G N 2.160 110.939 108.800 -0.036 0.000 2.341 40 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.278 40 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.278 40 G C -0.691 173.934 174.900 -0.458 0.000 1.111 40 G CA -0.104 44.883 45.100 -0.188 0.000 0.982 40 G HN 0.242 nan 8.290 nan 0.000 0.502 41 H N 0.194 119.336 119.070 0.120 0.000 2.865 41 H HA 0.620 5.176 4.556 -0.000 0.000 0.362 41 H C -0.075 175.274 175.328 0.035 0.000 1.114 41 H CA -0.191 55.904 56.048 0.077 0.000 1.208 41 H CB 2.245 32.149 29.762 0.236 0.000 1.727 41 H HN 0.655 nan 8.280 nan 0.000 0.534 42 N N 0.564 119.276 118.700 0.020 0.000 2.745 42 N HA 0.242 4.982 4.740 -0.000 0.000 0.256 42 N C -1.279 174.256 175.510 0.042 0.000 1.268 42 N CA -0.549 52.452 53.050 -0.081 0.000 0.887 42 N CB 2.672 40.795 38.487 -0.605 0.000 1.575 42 N HN 0.562 nan 8.380 nan 0.000 0.496 43 T N -2.473 112.157 114.554 0.126 0.000 2.903 43 T HA 0.749 5.099 4.350 -0.000 0.000 0.299 43 T C -1.012 173.764 174.700 0.126 0.000 1.093 43 T CA -0.744 61.466 62.100 0.183 0.000 1.002 43 T CB 1.539 70.545 68.868 0.229 0.000 1.127 43 T HN 0.781 nan 8.240 nan 0.000 0.488 44 V N 0.596 120.595 119.914 0.141 0.000 3.087 44 V HA 0.869 4.989 4.120 -0.000 0.000 0.306 44 V C -1.857 174.258 176.094 0.035 0.000 1.187 44 V CA -0.978 61.354 62.300 0.055 0.000 0.999 44 V CB 2.234 34.218 31.823 0.269 0.000 1.049 44 V HN 1.325 nan 8.190 nan 0.000 0.431 45 K N 5.649 126.024 120.400 -0.041 0.000 2.463 45 K HA 0.724 5.044 4.320 -0.000 0.000 0.255 45 K C -1.917 174.640 176.600 -0.071 0.000 0.942 45 K CA -0.678 55.582 56.287 -0.044 0.000 0.814 45 K CB 1.549 34.022 32.500 -0.046 0.000 1.122 45 K HN 0.620 nan 8.250 nan 0.000 0.425 46 L N 2.211 123.387 121.223 -0.078 0.000 2.319 46 L HA 0.629 4.969 4.340 -0.000 0.000 0.267 46 L C -0.605 176.241 176.870 -0.040 0.000 1.011 46 L CA -0.847 53.946 54.840 -0.079 0.000 0.818 46 L CB 1.315 43.336 42.059 -0.063 0.000 1.316 46 L HN 0.734 nan 8.230 nan 0.000 0.432 47 K N 0.290 120.704 120.400 0.022 0.000 2.525 47 K HA 0.577 4.897 4.320 -0.000 0.000 0.254 47 K C -1.362 175.311 176.600 0.121 0.000 0.934 47 K CA -0.684 55.625 56.287 0.037 0.000 0.802 47 K CB 1.357 33.861 32.500 0.007 0.000 1.295 47 K HN 0.296 nan 8.250 nan 0.000 0.433 48 V N 4.038 124.040 119.914 0.148 0.000 2.415 48 V HA 0.196 4.316 4.120 -0.000 0.000 0.267 48 V C 1.816 177.997 176.094 0.146 0.000 1.042 48 V CA 0.676 63.099 62.300 0.206 0.000 1.000 48 V CB 0.233 32.197 31.823 0.235 0.000 1.015 48 V HN 1.125 nan 8.190 nan 0.000 0.478 49 T N 1.146 115.792 114.554 0.153 0.000 3.022 49 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 49 T C 0.374 175.140 174.700 0.111 0.000 1.060 49 T CA 0.030 62.196 62.100 0.108 0.000 1.013 49 T CB 0.167 69.088 68.868 0.089 0.000 0.982 49 T HN 0.603 nan 8.240 nan 0.000 0.508 50 K N -0.605 119.886 120.400 0.151 0.000 2.562 50 K HA 0.479 4.799 4.320 -0.000 0.000 0.267 50 K C 0.502 177.224 176.600 0.204 0.000 0.938 50 K CA -0.123 56.246 56.287 0.137 0.000 0.840 50 K CB 1.114 33.672 32.500 0.097 0.000 1.390 50 K HN 0.187 nan 8.250 nan 0.000 0.428 51 G N 1.112 110.016 108.800 0.173 0.000 2.166 51 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 51 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 51 G C 0.335 175.442 174.900 0.344 0.000 0.986 51 G CA 0.323 45.566 45.100 0.238 0.000 0.683 51 G HN 0.910 nan 8.290 nan 0.000 0.527 52 G N 0.067 108.993 108.800 0.210 0.000 2.537 52 G HA2 0.674 4.634 3.960 -0.000 0.000 0.273 52 G HA3 0.674 4.634 3.960 -0.000 0.000 0.273 52 G C -1.309 173.643 174.900 0.086 0.000 1.189 52 G CA -0.358 44.819 45.100 0.129 0.000 0.881 52 G HN 0.335 nan 8.290 nan 0.000 0.535 53 P HA 0.283 nan 4.420 nan 0.000 0.278 53 P C -0.156 177.071 177.300 -0.122 0.000 1.238 53 P CA -0.500 62.589 63.100 -0.019 0.000 0.794 53 P CB 1.069 32.755 31.700 -0.022 0.000 0.955 54 L N 4.002 125.076 121.223 -0.249 0.000 2.453 54 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 54 L C -1.261 175.236 176.870 -0.621 0.000 1.182 54 L CA -1.355 53.112 54.840 -0.621 0.000 0.858 54 L CB 0.038 41.412 42.059 -1.141 0.000 1.120 54 L HN 0.315 nan 8.230 nan 0.000 0.474 55 P HA 0.086 nan 4.420 nan 0.000 0.253 55 P C -0.777 176.369 177.300 -0.257 0.000 1.459 55 P CA 0.250 63.131 63.100 -0.366 0.000 0.908 55 P CB -0.234 31.293 31.700 -0.288 0.000 1.470 56 F N -2.722 117.065 119.950 -0.273 0.000 2.715 56 F HA 0.798 5.325 4.527 -0.000 0.000 0.318 56 F C -0.787 174.844 175.800 -0.282 0.000 1.141 56 F CA -2.581 55.244 58.000 -0.290 0.000 0.950 56 F CB 0.342 39.129 39.000 -0.354 0.000 1.374 56 F HN -0.222 nan 8.300 nan 0.000 0.477 57 A N 2.559 125.347 122.820 -0.053 0.000 2.545 57 A HA 0.032 4.352 4.320 -0.000 0.000 0.253 57 A C 0.771 178.342 177.584 -0.022 0.000 1.074 57 A CA -0.056 51.910 52.037 -0.119 0.000 0.760 57 A CB -0.483 18.452 19.000 -0.108 0.000 1.005 57 A HN 1.053 nan 8.150 nan 0.000 0.506 58 W N 2.951 124.058 121.300 -0.320 0.000 2.363 58 W HA -0.170 4.490 4.660 -0.000 0.000 0.296 58 W C 0.483 177.048 176.519 0.077 0.000 1.212 58 W CA 1.959 59.211 57.345 -0.155 0.000 1.260 58 W CB -0.145 29.157 29.460 -0.264 0.000 1.131 58 W HN 0.852 nan 8.180 nan 0.000 0.530 59 D N 1.324 121.761 120.400 0.061 0.000 2.220 59 D HA -0.268 4.372 4.640 -0.000 0.000 0.198 59 D C 1.953 178.451 176.300 0.329 0.000 1.001 59 D CA 2.392 56.462 54.000 0.118 0.000 0.875 59 D CB -0.729 39.956 40.800 -0.191 0.000 0.921 59 D HN 0.521 nan 8.370 nan 0.000 0.454 60 I N -2.443 118.275 120.570 0.247 0.000 2.830 60 I HA -0.088 4.082 4.170 -0.000 0.000 0.263 60 I C 1.868 178.208 176.117 0.371 0.000 1.230 60 I CA 0.793 62.381 61.300 0.481 0.000 1.480 60 I CB -0.186 38.022 38.000 0.346 0.000 1.095 60 I HN -0.093 nan 8.210 nan 0.000 0.455 61 L N 0.949 122.156 121.223 -0.026 0.000 2.354 61 L HA 0.027 4.367 4.340 -0.000 0.000 0.212 61 L C 2.895 179.632 176.870 -0.222 0.000 1.091 61 L CA 0.859 55.504 54.840 -0.326 0.000 0.828 61 L CB -0.460 41.170 42.059 -0.715 0.000 0.973 61 L HN 0.417 nan 8.230 nan 0.000 0.461 62 S N 1.523 117.254 115.700 0.053 0.000 2.368 62 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 62 S C -0.548 174.211 174.600 0.266 0.000 1.044 62 S CA 1.481 59.907 58.200 0.375 0.000 1.062 62 S CB -1.845 61.730 63.200 0.625 0.000 0.931 62 S HN 0.227 nan 8.310 nan 0.000 0.440 63 P HA 0.117 nan 4.420 nan 0.000 0.242 63 P C 0.654 177.978 177.300 0.040 0.000 1.197 63 P CA 0.574 63.702 63.100 0.047 0.000 0.765 63 P CB -0.106 31.572 31.700 -0.037 0.000 0.936 64 Q N -1.327 118.455 119.800 -0.029 0.000 2.360 64 Q HA 0.198 4.538 4.340 -0.000 0.000 0.202 64 Q C 0.435 176.386 176.000 -0.082 0.000 0.915 64 Q CA 0.203 56.020 55.803 0.022 0.000 0.943 64 Q CB -0.340 28.364 28.738 -0.057 0.000 1.064 64 Q HN 0.338 nan 8.270 nan 0.000 0.511 70 K N 0.419 120.796 120.400 -0.038 0.000 2.160 70 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 70 K C 1.793 178.378 176.600 -0.026 0.000 1.047 70 K CA 1.587 57.836 56.287 -0.064 0.000 0.930 70 K CB -0.199 32.134 32.500 -0.278 0.000 0.720 70 K HN 0.466 nan 8.250 nan 0.000 0.450 71 V N 0.594 120.535 119.914 0.045 0.000 2.867 71 V HA -0.203 3.917 4.120 -0.000 0.000 0.260 71 V C 0.762 176.689 176.094 -0.278 0.000 1.099 71 V CA 1.480 63.689 62.300 -0.151 0.000 1.122 71 V CB -0.332 31.232 31.823 -0.431 0.000 0.708 71 V HN 0.282 nan 8.190 nan 0.000 0.490 72 Y N -0.925 119.293 120.300 -0.137 0.000 2.470 72 Y HA 0.298 4.848 4.550 -0.000 0.000 0.284 72 Y C 0.772 176.590 175.900 -0.137 0.000 1.188 72 Y CA -0.477 57.554 58.100 -0.114 0.000 1.269 72 Y CB -0.276 38.149 38.460 -0.058 0.000 1.094 72 Y HN -0.011 nan 8.280 nan 0.000 0.518 73 V N 2.084 121.980 119.914 -0.031 0.000 2.488 73 V HA 0.053 4.173 4.120 -0.000 0.000 0.277 73 V C 0.261 176.250 176.094 -0.175 0.000 1.046 73 V CA -1.127 61.081 62.300 -0.153 0.000 0.986 73 V CB 0.846 32.515 31.823 -0.257 0.000 0.989 73 V HN 0.223 nan 8.190 nan 0.000 0.475 74 K N 4.678 124.958 120.400 -0.200 0.000 2.297 74 K HA 0.310 4.630 4.320 -0.000 0.000 0.286 74 K C -0.643 175.842 176.600 -0.193 0.000 1.053 74 K CA 0.006 56.228 56.287 -0.109 0.000 0.940 74 K CB 0.375 32.847 32.500 -0.047 0.000 1.019 74 K HN 0.797 nan 8.250 nan 0.000 0.475 75 H N 2.769 121.829 119.070 -0.018 0.000 2.529 75 H HA 0.380 4.936 4.556 -0.000 0.000 0.348 75 H C -2.144 173.176 175.328 -0.012 0.000 1.152 75 H CA -1.759 54.270 56.048 -0.032 0.000 1.202 75 H CB 1.334 31.050 29.762 -0.076 0.000 1.562 75 H HN 0.647 nan 8.280 nan 0.000 0.515 76 P HA 0.054 nan 4.420 nan 0.000 0.270 76 P C 0.305 177.646 177.300 0.068 0.000 1.223 76 P CA -0.145 62.995 63.100 0.067 0.000 0.785 76 P CB 0.703 32.432 31.700 0.049 0.000 0.923 77 A N 2.167 125.029 122.820 0.069 0.000 1.892 77 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 77 A C 1.419 179.028 177.584 0.043 0.000 1.188 77 A CA 2.159 54.230 52.037 0.057 0.000 0.631 77 A CB -1.288 17.746 19.000 0.057 0.000 0.822 77 A HN 0.700 nan 8.150 nan 0.000 0.447 78 D N -0.821 119.618 120.400 0.065 0.000 2.325 78 D HA 0.140 4.780 4.640 -0.000 0.000 0.234 78 D C 0.111 176.438 176.300 0.044 0.000 1.122 78 D CA 0.052 54.093 54.000 0.068 0.000 0.850 78 D CB -0.372 40.503 40.800 0.125 0.000 0.921 78 D HN 0.451 nan 8.370 nan 0.000 0.513 79 I N 1.366 121.913 120.570 -0.038 0.000 2.411 79 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 79 I C -2.359 173.615 176.117 -0.238 0.000 1.012 79 I CA -2.468 58.720 61.300 -0.187 0.000 1.119 79 I CB 1.914 39.681 38.000 -0.388 0.000 1.261 79 I HN -0.381 nan 8.210 nan 0.000 0.448 80 P HA -0.099 nan 4.420 nan 0.000 0.261 80 P C -0.368 176.704 177.300 -0.380 0.000 1.173 80 P CA 0.167 63.139 63.100 -0.213 0.000 0.760 80 P CB 0.478 32.098 31.700 -0.133 0.000 0.783 81 D N 2.424 122.623 120.400 -0.335 0.000 3.057 81 D HA -0.010 4.630 4.640 -0.000 0.000 0.246 81 D C 1.130 177.244 176.300 -0.310 0.000 1.238 81 D CA -0.577 53.138 54.000 -0.475 0.000 0.949 81 D CB -0.917 39.511 40.800 -0.620 0.000 1.086 81 D HN 0.266 nan 8.370 nan 0.000 0.487 82 Y N 1.558 121.603 120.300 -0.426 0.000 2.038 82 Y HA -0.418 4.132 4.550 -0.000 0.000 0.266 82 Y C 1.779 177.465 175.900 -0.355 0.000 1.220 82 Y CA 2.205 60.107 58.100 -0.330 0.000 1.107 82 Y CB -0.249 38.030 38.460 -0.302 0.000 0.932 82 Y HN 0.254 nan 8.280 nan 0.000 0.500 83 M N 0.128 119.463 119.600 -0.442 0.000 2.086 83 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 83 M C 2.189 178.327 176.300 -0.271 0.000 1.067 83 M CA 1.803 56.680 55.300 -0.705 0.000 1.116 83 M CB -0.450 31.692 32.600 -0.763 0.000 1.348 83 M HN 0.109 nan 8.290 nan 0.000 0.407 84 K N -0.187 120.153 120.400 -0.100 0.000 1.991 84 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 84 K C 1.748 178.414 176.600 0.111 0.000 1.049 84 K CA 1.647 57.999 56.287 0.108 0.000 0.932 84 K CB -0.551 31.936 32.500 -0.021 0.000 0.717 84 K HN 0.287 nan 8.250 nan 0.000 0.441 85 L N 1.049 122.234 121.223 -0.064 0.000 2.137 85 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 85 L C 2.451 179.246 176.870 -0.124 0.000 1.085 85 L CA 1.540 56.332 54.840 -0.079 0.000 0.760 85 L CB -0.994 40.994 42.059 -0.117 0.000 0.893 85 L HN 0.283 nan 8.230 nan 0.000 0.434 86 S N -0.721 114.814 115.700 -0.275 0.000 2.500 86 S HA -0.073 4.397 4.470 -0.000 0.000 0.239 86 S C 0.648 175.076 174.600 -0.287 0.000 0.989 86 S CA 0.081 58.067 58.200 -0.357 0.000 0.951 86 S CB -0.699 62.177 63.200 -0.540 0.000 0.759 86 S HN 0.214 nan 8.310 nan 0.000 0.523 87 F N 2.677 122.648 119.950 0.036 0.000 2.418 87 F HA 0.370 4.897 4.527 -0.000 0.000 0.341 87 F C -1.187 174.650 175.800 0.063 0.000 1.120 87 F CA -2.038 56.025 58.000 0.105 0.000 1.232 87 F CB 1.184 40.298 39.000 0.191 0.000 1.175 87 F HN 0.022 nan 8.300 nan 0.000 0.569 88 P HA 0.008 nan 4.420 nan 0.000 0.267 88 P C 0.394 177.862 177.300 0.279 0.000 1.289 88 P CA 0.339 63.690 63.100 0.418 0.000 0.866 88 P CB 0.299 32.148 31.700 0.248 0.000 1.309 89 E N 0.649 120.890 120.200 0.069 0.000 2.204 89 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 89 E C 1.355 177.900 176.600 -0.092 0.000 0.989 89 E CA 1.113 57.517 56.400 0.007 0.000 0.824 89 E CB -1.234 28.456 29.700 -0.017 0.000 0.756 89 E HN 0.247 nan 8.360 nan 0.000 0.477 90 G N 1.331 109.875 108.800 -0.426 0.000 2.632 90 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.224 90 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.224 90 G C -0.244 174.472 174.900 -0.307 0.000 1.341 90 G CA -0.050 44.501 45.100 -0.915 0.000 0.880 90 G HN 0.471 nan 8.290 nan 0.000 0.566 91 F N -2.420 117.284 119.950 -0.409 0.000 2.715 91 F HA 0.891 5.418 4.527 -0.000 0.000 0.318 91 F C -0.305 175.469 175.800 -0.045 0.000 1.141 91 F CA -1.472 56.414 58.000 -0.190 0.000 0.950 91 F CB 1.252 40.158 39.000 -0.157 0.000 1.374 91 F HN 0.583 nan 8.300 nan 0.000 0.477 92 K N 1.324 121.845 120.400 0.201 0.000 2.166 92 K HA 0.417 4.737 4.320 -0.000 0.000 0.245 92 K C -1.599 175.225 176.600 0.373 0.000 0.967 92 K CA -0.756 55.581 56.287 0.082 0.000 0.863 92 K CB 2.364 34.864 32.500 -0.001 0.000 1.107 92 K HN 0.842 nan 8.250 nan 0.000 0.436 93 W N 1.424 122.767 121.300 0.072 0.000 3.022 93 W HA 0.522 5.182 4.660 -0.000 0.000 0.335 93 W C -1.320 175.144 176.519 -0.092 0.000 1.133 93 W CA -0.593 56.782 57.345 0.050 0.000 1.219 93 W CB 1.117 30.711 29.460 0.223 0.000 1.409 93 W HN 0.556 nan 8.180 nan 0.000 0.507 94 E N 2.597 122.923 120.200 0.209 0.000 2.343 94 E HA 0.608 4.958 4.350 -0.000 0.000 0.270 94 E C -1.283 175.384 176.600 0.111 0.000 0.895 94 E CA -1.107 55.315 56.400 0.037 0.000 0.767 94 E CB 3.647 33.300 29.700 -0.077 0.000 1.248 94 E HN 0.442 nan 8.360 nan 0.000 0.440 95 R N 1.312 121.833 120.500 0.035 0.000 2.643 95 R HA 0.507 4.847 4.340 -0.000 0.000 0.269 95 R C -1.976 174.229 176.300 -0.158 0.000 1.037 95 R CA -0.552 55.526 56.100 -0.037 0.000 0.894 95 R CB 1.808 32.170 30.300 0.103 0.000 1.238 95 R HN 0.327 nan 8.270 nan 0.000 0.459 96 V N 4.636 124.423 119.914 -0.210 0.000 2.495 96 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 96 V C -0.206 175.685 176.094 -0.337 0.000 1.031 96 V CA -0.631 61.531 62.300 -0.230 0.000 0.871 96 V CB 1.829 33.551 31.823 -0.168 0.000 0.988 96 V HN 0.717 nan 8.190 nan 0.000 0.432 97 M N 4.824 124.212 119.600 -0.352 0.000 2.125 97 M HA 0.489 4.969 4.480 -0.000 0.000 0.321 97 M C -0.737 175.395 176.300 -0.279 0.000 0.983 97 M CA -0.374 54.641 55.300 -0.475 0.000 0.934 97 M CB 1.351 33.588 32.600 -0.605 0.000 1.542 97 M HN 0.498 nan 8.290 nan 0.000 0.424 98 N N 3.717 122.246 118.700 -0.285 0.000 2.546 98 N HA 0.387 5.127 4.740 -0.000 0.000 0.238 98 N C -1.369 174.031 175.510 -0.183 0.000 0.984 98 N CA -0.065 52.901 53.050 -0.140 0.000 0.935 98 N CB 0.765 39.200 38.487 -0.087 0.000 1.122 98 N HN 0.398 nan 8.380 nan 0.000 0.510 99 F N 0.921 120.835 119.950 -0.060 0.000 2.384 99 F HA 0.115 4.642 4.527 -0.000 0.000 0.338 99 F C 2.114 177.895 175.800 -0.031 0.000 1.103 99 F CA -0.773 57.189 58.000 -0.063 0.000 1.157 99 F CB 1.027 40.057 39.000 0.049 0.000 1.167 99 F HN 0.475 nan 8.300 nan 0.000 0.529 100 E N 0.307 120.574 120.200 0.112 0.000 2.219 100 E HA -0.269 4.081 4.350 -0.000 0.000 0.198 100 E C 0.669 177.387 176.600 0.196 0.000 0.998 100 E CA 1.851 58.333 56.400 0.136 0.000 0.818 100 E CB -0.383 29.383 29.700 0.111 0.000 0.741 100 E HN 0.700 nan 8.360 nan 0.000 0.477 101 D N -0.850 119.738 120.400 0.313 0.000 2.328 101 D HA 0.133 4.773 4.640 -0.000 0.000 0.221 101 D C 1.292 177.668 176.300 0.126 0.000 1.072 101 D CA 0.481 54.620 54.000 0.232 0.000 0.850 101 D CB 0.667 41.626 40.800 0.265 0.000 0.922 101 D HN 0.400 nan 8.370 nan 0.000 0.516 102 G N -0.730 108.127 108.800 0.094 0.000 2.231 102 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.206 102 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.206 102 G C 0.697 175.513 174.900 -0.140 0.000 0.996 102 G CA -0.199 44.895 45.100 -0.010 0.000 0.645 102 G HN 0.724 nan 8.290 nan 0.000 0.498 103 G N -0.137 108.514 108.800 -0.249 0.000 2.380 103 G HA2 0.550 4.510 3.960 -0.000 0.000 0.242 103 G HA3 0.550 4.510 3.960 -0.000 0.000 0.242 103 G C -0.205 174.471 174.900 -0.375 0.000 1.298 103 G CA 0.733 45.269 45.100 -0.940 0.000 0.878 103 G HN 1.134 nan 8.290 nan 0.000 0.542 104 V N 2.577 122.206 119.914 -0.475 0.000 2.638 104 V HA 0.501 4.621 4.120 -0.000 0.000 0.306 104 V C -0.322 175.699 176.094 -0.121 0.000 1.052 104 V CA -0.704 61.510 62.300 -0.144 0.000 0.885 104 V CB 1.949 33.695 31.823 -0.128 0.000 0.999 104 V HN 0.589 nan 8.190 nan 0.000 0.424 105 V N 3.218 123.110 119.914 -0.037 0.000 2.588 105 V HA 0.710 4.830 4.120 -0.000 0.000 0.304 105 V C 0.021 175.946 176.094 -0.281 0.000 1.042 105 V CA -0.450 61.734 62.300 -0.193 0.000 0.877 105 V CB 2.463 34.133 31.823 -0.255 0.000 0.996 105 V HN 1.028 nan 8.190 nan 0.000 0.425 106 T N 1.665 116.020 114.554 -0.332 0.000 2.807 106 T HA 0.849 5.199 4.350 -0.000 0.000 0.279 106 T C -0.858 173.635 174.700 -0.344 0.000 0.993 106 T CA -0.649 61.285 62.100 -0.278 0.000 0.970 106 T CB 1.581 70.338 68.868 -0.186 0.000 0.950 106 T HN 0.411 nan 8.240 nan 0.000 0.441 107 V N 2.053 121.802 119.914 -0.275 0.000 2.789 107 V HA 0.784 4.904 4.120 -0.000 0.000 0.311 107 V C 0.048 175.967 176.094 -0.290 0.000 1.073 107 V CA -0.817 61.329 62.300 -0.256 0.000 0.921 107 V CB 1.979 33.707 31.823 -0.158 0.000 1.009 107 V HN 1.088 nan 8.190 nan 0.000 0.426 108 T N 3.602 117.943 114.554 -0.355 0.000 2.881 108 T HA 0.477 4.827 4.350 -0.000 0.000 0.291 108 T C -1.125 173.246 174.700 -0.547 0.000 0.990 108 T CA -0.347 61.513 62.100 -0.401 0.000 0.976 108 T CB 1.283 70.005 68.868 -0.242 0.000 0.970 108 T HN 0.767 nan 8.240 nan 0.000 0.438 109 Q N 3.516 122.840 119.800 -0.793 0.000 2.372 109 Q HA 0.345 4.685 4.340 -0.000 0.000 0.273 109 Q C -1.828 173.837 176.000 -0.559 0.000 1.078 109 Q CA -0.584 54.715 55.803 -0.840 0.000 0.806 109 Q CB 2.365 30.044 28.738 -1.765 0.000 1.332 109 Q HN 0.761 nan 8.270 nan 0.000 0.435 110 D N 1.598 121.787 120.400 -0.352 0.000 2.391 110 D HA 0.381 5.021 4.640 -0.000 0.000 0.245 110 D C -1.260 174.927 176.300 -0.187 0.000 1.069 110 D CA -0.142 53.717 54.000 -0.235 0.000 0.831 110 D CB 1.458 42.184 40.800 -0.124 0.000 1.204 110 D HN 0.345 nan 8.370 nan 0.000 0.503 111 S N 1.660 117.182 115.700 -0.296 0.000 2.456 111 S HA 0.534 5.004 4.470 -0.000 0.000 0.316 111 S C -0.606 174.014 174.600 0.034 0.000 1.089 111 S CA -0.621 57.470 58.200 -0.182 0.000 1.101 111 S CB 1.563 64.274 63.200 -0.816 0.000 0.995 111 S HN 0.441 nan 8.310 nan 0.000 0.468 112 S N 2.407 118.289 115.700 0.302 0.000 2.704 112 S HA 0.661 5.131 4.470 -0.000 0.000 0.296 112 S C -1.103 173.847 174.600 0.582 0.000 1.138 112 S CA -0.849 57.586 58.200 0.391 0.000 0.875 112 S CB 1.033 64.368 63.200 0.225 0.000 1.151 112 S HN 0.581 nan 8.310 nan 0.000 0.500 113 L N 1.866 123.373 121.223 0.474 0.000 2.313 113 L HA 0.585 4.925 4.340 -0.000 0.000 0.283 113 L C -1.104 175.842 176.870 0.127 0.000 1.013 113 L CA -0.203 54.793 54.840 0.259 0.000 0.816 113 L CB 1.598 43.753 42.059 0.159 0.000 1.236 113 L HN 0.665 nan 8.230 nan 0.000 0.419 114 Q N 1.014 120.838 119.800 0.039 0.000 2.285 114 Q HA 0.311 4.651 4.340 -0.000 0.000 0.269 114 Q C 0.175 176.164 176.000 -0.018 0.000 1.030 114 Q CA -0.368 55.451 55.803 0.027 0.000 0.788 114 Q CB 1.489 30.255 28.738 0.046 0.000 1.266 114 Q HN 0.914 nan 8.270 nan 0.000 0.438 115 D N 0.040 120.435 120.400 -0.008 0.000 2.713 115 D HA -0.090 4.550 4.640 -0.000 0.000 0.231 115 D C 1.205 177.475 176.300 -0.050 0.000 1.173 115 D CA 1.694 55.683 54.000 -0.018 0.000 0.628 115 D CB -1.829 38.969 40.800 -0.005 0.000 1.033 115 D HN 2.309 nan 8.370 nan 0.000 0.419 116 G N -2.666 106.081 108.800 -0.090 0.000 2.179 116 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.260 116 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.260 116 G C 0.825 175.576 174.900 -0.249 0.000 0.977 116 G CA 1.103 46.111 45.100 -0.154 0.000 0.641 116 G HN 2.034 nan 8.290 nan 0.000 0.533 117 C N 0.880 120.059 119.300 -0.201 0.000 2.408 117 C HA 0.766 5.226 4.460 -0.000 0.000 0.321 117 C C 0.760 175.663 174.990 -0.146 0.000 1.245 117 C CA -1.567 57.334 59.018 -0.194 0.000 1.523 117 C CB -0.384 27.321 27.740 -0.058 0.000 2.178 117 C HN 0.308 nan 8.230 nan 0.000 0.488 118 F N 5.771 125.706 119.950 -0.024 0.000 2.518 118 F HA 0.400 4.927 4.527 -0.000 0.000 0.359 118 F C 0.764 176.534 175.800 -0.049 0.000 1.118 118 F CA -0.155 57.821 58.000 -0.040 0.000 1.287 118 F CB 0.517 39.466 39.000 -0.086 0.000 1.132 118 F HN 0.278 nan 8.300 nan 0.000 0.587 119 I N 4.398 125.134 120.570 0.277 0.000 2.448 119 I HA 0.176 4.346 4.170 -0.000 0.000 0.281 119 I C -0.944 175.380 176.117 0.344 0.000 1.027 119 I CA -1.063 60.358 61.300 0.202 0.000 1.111 119 I CB 0.540 38.641 38.000 0.168 0.000 1.236 119 I HN 0.350 nan 8.210 nan 0.000 0.452 120 Y N 3.844 124.263 120.300 0.198 0.000 2.326 120 Y HA 0.405 4.955 4.550 -0.000 0.000 0.337 120 Y C 0.600 176.559 175.900 0.098 0.000 1.023 120 Y CA -1.360 56.812 58.100 0.119 0.000 1.143 120 Y CB 1.130 39.704 38.460 0.190 0.000 1.183 120 Y HN 0.296 nan 8.280 nan 0.000 0.485 121 K N 2.269 122.763 120.400 0.156 0.000 2.358 121 K HA 0.804 5.124 4.320 -0.000 0.000 0.260 121 K C -0.929 175.641 176.600 -0.050 0.000 0.956 121 K CA -0.893 55.434 56.287 0.065 0.000 0.834 121 K CB 1.836 34.353 32.500 0.029 0.000 1.102 121 K HN 0.385 nan 8.250 nan 0.000 0.431 122 V N 2.029 121.933 119.914 -0.017 0.000 2.656 122 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 122 V C -0.449 175.606 176.094 -0.065 0.000 1.051 122 V CA -1.100 61.139 62.300 -0.101 0.000 0.893 122 V CB 1.768 33.570 31.823 -0.035 0.000 0.999 122 V HN 0.775 nan 8.190 nan 0.000 0.426 123 K N 3.631 123.964 120.400 -0.111 0.000 2.270 123 K HA 0.722 5.042 4.320 -0.000 0.000 0.255 123 K C -1.507 175.097 176.600 0.006 0.000 0.936 123 K CA -0.454 55.793 56.287 -0.066 0.000 0.809 123 K CB 2.580 35.028 32.500 -0.087 0.000 1.131 123 K HN 0.651 nan 8.250 nan 0.000 0.427 124 F N 3.901 123.758 119.950 -0.155 0.000 2.588 124 F HA 0.488 5.015 4.527 -0.000 0.000 0.318 124 F C -1.508 174.240 175.800 -0.087 0.000 1.155 124 F CA -0.829 57.104 58.000 -0.112 0.000 0.967 124 F CB 1.082 40.039 39.000 -0.071 0.000 1.236 124 F HN 0.346 nan 8.300 nan 0.000 0.455 125 I N 5.641 126.170 120.570 -0.068 0.000 2.439 125 I HA 0.454 4.624 4.170 -0.000 0.000 0.283 125 I C -0.100 175.941 176.117 -0.127 0.000 1.023 125 I CA -0.810 60.477 61.300 -0.021 0.000 1.100 125 I CB 1.819 39.793 38.000 -0.043 0.000 1.238 125 I HN 0.749 nan 8.210 nan 0.000 0.445 126 G N 6.077 114.936 108.800 0.098 0.000 2.422 126 G HA2 0.651 4.611 3.960 -0.000 0.000 0.317 126 G HA3 0.651 4.611 3.960 -0.000 0.000 0.317 126 G C -0.618 174.392 174.900 0.183 0.000 1.210 126 G CA -0.455 44.768 45.100 0.204 0.000 0.930 126 G HN 0.493 nan 8.290 nan 0.000 0.468 127 V N 0.531 120.447 119.914 0.003 0.000 3.130 127 V HA 0.770 4.890 4.120 -0.000 0.000 0.310 127 V C 0.419 176.347 176.094 -0.278 0.000 1.158 127 V CA -1.121 61.150 62.300 -0.049 0.000 1.029 127 V CB 1.831 33.621 31.823 -0.054 0.000 1.057 127 V HN 0.771 nan 8.190 nan 0.000 0.436 128 N N -0.163 118.447 118.700 -0.150 0.000 2.776 128 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 128 N C -0.922 174.441 175.510 -0.246 0.000 1.111 128 N CA 0.980 53.922 53.050 -0.180 0.000 0.711 128 N CB -1.579 36.788 38.487 -0.201 0.000 1.065 128 N HN 0.760 nan 8.380 nan 0.000 0.556 129 F N 0.924 120.835 119.950 -0.065 0.000 2.424 129 F HA 0.369 4.896 4.527 -0.000 0.000 0.356 129 F C -1.365 174.404 175.800 -0.052 0.000 1.110 129 F CA -1.773 56.175 58.000 -0.088 0.000 1.161 129 F CB 0.884 39.795 39.000 -0.150 0.000 1.115 129 F HN -0.066 nan 8.300 nan 0.000 0.507 130 P HA -0.034 nan 4.420 nan 0.000 0.265 130 P C 0.571 177.903 177.300 0.054 0.000 1.193 130 P CA 0.192 63.331 63.100 0.064 0.000 0.765 130 P CB 0.807 32.534 31.700 0.045 0.000 0.823 131 S N 1.518 117.239 115.700 0.036 0.000 2.419 131 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 131 S C 1.161 175.761 174.600 -0.001 0.000 1.016 131 S CA 1.442 59.655 58.200 0.021 0.000 0.974 131 S CB -0.693 62.518 63.200 0.019 0.000 0.786 131 S HN 0.594 nan 8.310 nan 0.000 0.492 132 D N 1.207 121.604 120.400 -0.006 0.000 2.349 132 D HA 0.218 4.858 4.640 -0.000 0.000 0.214 132 D C 0.923 177.194 176.300 -0.049 0.000 1.063 132 D CA 0.134 54.120 54.000 -0.024 0.000 0.847 132 D CB -0.542 40.248 40.800 -0.017 0.000 0.933 132 D HN 0.437 nan 8.370 nan 0.000 0.513 133 G N 1.749 110.519 108.800 -0.051 0.000 2.616 133 G HA2 0.257 4.217 3.960 -0.000 0.000 0.268 133 G HA3 0.257 4.217 3.960 -0.000 0.000 0.268 133 G C -1.408 173.377 174.900 -0.192 0.000 1.213 133 G CA -0.882 44.149 45.100 -0.115 0.000 0.926 133 G HN -0.096 nan 8.290 nan 0.000 0.523 134 P HA -0.097 nan 4.420 nan 0.000 0.218 134 P C 1.879 179.012 177.300 -0.278 0.000 1.148 134 P CA 0.634 63.517 63.100 -0.360 0.000 0.822 134 P CB 0.065 31.431 31.700 -0.557 0.000 0.784 135 V N -0.270 119.472 119.914 -0.286 0.000 2.255 135 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 135 V C 2.544 178.520 176.094 -0.196 0.000 1.038 135 V CA 1.718 63.849 62.300 -0.282 0.000 1.008 135 V CB -1.155 30.308 31.823 -0.601 0.000 0.645 135 V HN 0.013 nan 8.190 nan 0.000 0.449 136 M N -0.316 119.188 119.600 -0.161 0.000 2.279 136 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 136 M C 1.823 178.074 176.300 -0.081 0.000 1.062 136 M CA 1.338 56.590 55.300 -0.081 0.000 1.099 136 M CB -1.021 31.559 32.600 -0.033 0.000 1.394 136 M HN 0.358 nan 8.290 nan 0.000 0.426 137 Q N 0.509 120.249 119.800 -0.101 0.000 2.282 137 Q HA 0.133 4.473 4.340 -0.000 0.000 0.206 137 Q C -0.161 175.776 176.000 -0.105 0.000 0.878 137 Q CA -0.006 55.743 55.803 -0.091 0.000 0.944 137 Q CB 0.327 29.015 28.738 -0.084 0.000 1.100 137 Q HN 0.487 nan 8.270 nan 0.000 0.509 138 K N 0.960 121.281 120.400 -0.131 0.000 3.419 138 K HA -0.200 4.120 4.320 -0.000 0.000 0.272 138 K C -0.082 176.441 176.600 -0.129 0.000 0.973 138 K CA 0.549 56.747 56.287 -0.148 0.000 0.749 138 K CB -1.234 31.172 32.500 -0.157 0.000 1.403 138 K HN 0.212 nan 8.250 nan 0.000 0.456 139 K N 0.248 120.568 120.400 -0.132 0.000 2.399 139 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 139 K C 0.673 177.211 176.600 -0.103 0.000 1.023 139 K CA 0.262 56.484 56.287 -0.108 0.000 1.127 139 K CB 0.756 33.189 32.500 -0.112 0.000 0.856 139 K HN 0.479 nan 8.250 nan 0.000 0.514 140 T N -1.661 112.821 114.554 -0.120 0.000 2.918 140 T HA 0.444 4.794 4.350 -0.000 0.000 0.283 140 T C 0.358 174.998 174.700 -0.101 0.000 1.001 140 T CA -0.684 61.350 62.100 -0.110 0.000 1.041 140 T CB 1.166 69.957 68.868 -0.130 0.000 1.028 140 T HN -0.004 nan 8.240 nan 0.000 0.511 141 M N 2.237 121.788 119.600 -0.081 0.000 3.287 141 M HA 0.390 4.870 4.480 -0.000 0.000 0.336 141 M C 0.518 176.809 176.300 -0.015 0.000 1.573 141 M CA -0.237 55.043 55.300 -0.034 0.000 0.609 141 M CB 0.585 33.177 32.600 -0.013 0.000 1.421 141 M HN 1.337 nan 8.290 nan 0.000 0.476 142 G N 0.480 109.243 108.800 -0.060 0.000 2.787 142 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.685 142 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.685 142 G C -1.259 173.604 174.900 -0.061 0.000 1.437 142 G CA -0.926 44.166 45.100 -0.013 0.000 0.872 142 G HN 0.589 nan 8.290 nan 0.000 0.566 143 W N 0.707 122.091 121.300 0.140 0.000 2.381 143 W HA 0.589 5.249 4.660 -0.000 0.000 0.329 143 W C 0.911 177.484 176.519 0.090 0.000 1.157 143 W CA -0.687 56.724 57.345 0.109 0.000 1.240 143 W CB 0.768 30.267 29.460 0.065 0.000 1.199 143 W HN 0.540 nan 8.180 nan 0.000 0.579 144 E N 0.986 121.395 120.200 0.348 0.000 2.391 144 E HA 0.322 4.672 4.350 -0.000 0.000 0.255 144 E C 0.038 176.733 176.600 0.159 0.000 1.187 144 E CA -0.150 56.382 56.400 0.220 0.000 0.941 144 E CB 0.571 30.363 29.700 0.154 0.000 1.010 144 E HN 0.476 nan 8.360 nan 0.000 0.458 145 A N 1.166 124.039 122.820 0.088 0.000 2.407 145 A HA 0.365 4.685 4.320 -0.000 0.000 0.248 145 A C 0.221 177.783 177.584 -0.036 0.000 1.082 145 A CA -0.045 52.006 52.037 0.022 0.000 0.785 145 A CB 0.203 19.215 19.000 0.021 0.000 1.020 145 A HN 0.556 nan 8.150 nan 0.000 0.489 146 S N 0.100 115.739 115.700 -0.103 0.000 2.667 146 S HA 0.824 5.294 4.470 -0.000 0.000 0.292 146 S C -0.597 173.914 174.600 -0.149 0.000 1.126 146 S CA -0.590 57.522 58.200 -0.148 0.000 0.881 146 S CB 1.765 64.807 63.200 -0.264 0.000 1.132 146 S HN 0.710 nan 8.310 nan 0.000 0.492 147 T N 1.300 115.772 114.554 -0.136 0.000 2.864 147 T HA 0.435 4.785 4.350 -0.000 0.000 0.299 147 T C -0.894 173.764 174.700 -0.070 0.000 1.011 147 T CA -0.456 61.586 62.100 -0.097 0.000 0.975 147 T CB 1.096 69.904 68.868 -0.099 0.000 0.962 147 T HN 0.736 nan 8.240 nan 0.000 0.448 148 E N 2.548 122.683 120.200 -0.108 0.000 2.283 148 E HA 0.297 4.647 4.350 -0.000 0.000 0.278 148 E C -0.066 176.436 176.600 -0.164 0.000 1.027 148 E CA -0.915 55.390 56.400 -0.158 0.000 0.843 148 E CB 0.693 30.250 29.700 -0.238 0.000 1.062 148 E HN 0.248 nan 8.360 nan 0.000 0.401 149 R N 5.440 125.808 120.500 -0.221 0.000 2.215 149 R HA 0.260 4.600 4.340 -0.000 0.000 0.336 149 R C -1.580 174.428 176.300 -0.486 0.000 0.996 149 R CA -0.526 55.270 56.100 -0.506 0.000 0.847 149 R CB -0.341 29.802 30.300 -0.260 0.000 1.127 149 R HN 0.454 nan 8.270 nan 0.000 0.465 150 L N 6.254 127.034 121.223 -0.738 0.000 2.331 150 L HA 0.613 4.952 4.340 -0.000 0.000 0.275 150 L C -0.579 176.037 176.870 -0.424 0.000 1.022 150 L CA -0.850 53.637 54.840 -0.588 0.000 0.812 150 L CB 1.286 42.901 42.059 -0.739 0.000 1.257 150 L HN 0.607 nan 8.230 nan 0.000 0.435 151 Y N 0.281 120.401 120.300 -0.300 0.000 2.604 151 Y HA 0.716 5.266 4.550 -0.000 0.000 0.331 151 Y C -3.164 172.680 175.900 -0.092 0.000 1.158 151 Y CA -2.532 55.477 58.100 -0.151 0.000 1.056 151 Y CB 1.078 39.488 38.460 -0.084 0.000 1.330 151 Y HN 0.324 nan 8.280 nan 0.000 0.457 152 P HA 0.498 nan 4.420 nan 0.000 0.284 152 P C -1.196 176.120 177.300 0.026 0.000 1.253 152 P CA -0.200 62.839 63.100 -0.101 0.000 0.800 152 P CB 2.008 33.678 31.700 -0.051 0.000 0.961 153 R N 2.091 122.560 120.500 -0.052 0.000 2.579 153 R HA 0.292 4.632 4.340 -0.000 0.000 0.260 153 R C -0.798 175.495 176.300 -0.012 0.000 1.103 153 R CA -0.147 55.975 56.100 0.036 0.000 0.942 153 R CB 0.057 30.468 30.300 0.185 0.000 1.251 153 R HN 0.417 nan 8.270 nan 0.000 0.450 154 D N 2.937 123.342 120.400 0.009 0.000 2.911 154 D HA -0.152 4.488 4.640 -0.000 0.000 0.227 154 D C 0.743 177.039 176.300 -0.008 0.000 1.164 154 D CA 2.910 56.909 54.000 -0.001 0.000 0.782 154 D CB -0.949 39.848 40.800 -0.005 0.000 1.094 154 D HN 1.271 nan 8.370 nan 0.000 0.425 155 G N -2.267 106.526 108.800 -0.012 0.000 2.155 155 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.257 155 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.257 155 G C 0.529 175.420 174.900 -0.015 0.000 0.983 155 G CA 1.129 46.225 45.100 -0.007 0.000 0.676 155 G HN 1.452 nan 8.290 nan 0.000 0.528 156 V N -3.508 116.366 119.914 -0.066 0.000 3.119 156 V HA 0.921 5.041 4.120 -0.000 0.000 0.311 156 V C -0.083 175.843 176.094 -0.279 0.000 1.259 156 V CA -1.548 60.684 62.300 -0.114 0.000 1.067 156 V CB 1.940 33.748 31.823 -0.025 0.000 1.123 156 V HN 0.703 nan 8.190 nan 0.000 0.463 157 L N 1.925 122.930 121.223 -0.362 0.000 2.282 157 L HA 0.660 5.000 4.340 -0.000 0.000 0.288 157 L C -0.189 176.538 176.870 -0.238 0.000 1.033 157 L CA -0.059 54.545 54.840 -0.393 0.000 0.807 157 L CB 0.735 42.467 42.059 -0.545 0.000 1.209 157 L HN 0.779 nan 8.230 nan 0.000 0.423 158 K N 3.488 123.585 120.400 -0.505 0.000 2.328 158 K HA 0.889 5.209 4.320 -0.000 0.000 0.246 158 K C -0.619 175.623 176.600 -0.598 0.000 0.955 158 K CA -0.906 55.043 56.287 -0.563 0.000 0.817 158 K CB 2.298 34.406 32.500 -0.653 0.000 1.208 158 K HN 0.779 nan 8.250 nan 0.000 0.432 159 G N 1.188 109.811 108.800 -0.296 0.000 2.718 159 G HA2 0.523 4.483 3.960 -0.000 0.000 0.295 159 G HA3 0.523 4.483 3.960 -0.000 0.000 0.295 159 G C -1.579 173.260 174.900 -0.103 0.000 1.421 159 G CA -0.467 44.526 45.100 -0.178 0.000 0.902 159 G HN 0.383 nan 8.290 nan 0.000 0.501 160 E N -0.405 119.741 120.200 -0.089 0.000 2.317 160 E HA 0.710 5.060 4.350 -0.000 0.000 0.270 160 E C -0.597 175.901 176.600 -0.169 0.000 0.885 160 E CA -0.546 55.787 56.400 -0.112 0.000 0.760 160 E CB 2.765 32.392 29.700 -0.122 0.000 1.227 160 E HN 0.544 nan 8.360 nan 0.000 0.434 161 I N 0.553 121.001 120.570 -0.204 0.000 2.686 161 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 161 I C -0.830 175.099 176.117 -0.313 0.000 1.114 161 I CA -0.927 60.216 61.300 -0.261 0.000 1.038 161 I CB 2.000 39.782 38.000 -0.362 0.000 1.238 161 I HN 0.467 nan 8.210 nan 0.000 0.420 162 H N 4.623 123.620 119.070 -0.121 0.000 2.724 162 H HA 0.394 4.950 4.556 -0.000 0.000 0.278 162 H C -0.669 174.573 175.328 -0.143 0.000 1.159 162 H CA -0.351 55.637 56.048 -0.100 0.000 1.254 162 H CB 0.818 30.539 29.762 -0.069 0.000 1.412 162 H HN 0.356 nan 8.280 nan 0.000 0.488 163 K N 1.588 121.950 120.400 -0.064 0.000 2.168 163 K HA 0.854 5.174 4.320 -0.000 0.000 0.239 163 K C -0.795 175.876 176.600 0.117 0.000 0.999 163 K CA -1.095 55.143 56.287 -0.083 0.000 0.900 163 K CB 1.873 34.092 32.500 -0.470 0.000 1.111 163 K HN 0.517 nan 8.250 nan 0.000 0.452 164 A N 1.637 124.612 122.820 0.258 0.000 2.488 164 A HA 0.470 4.790 4.320 -0.000 0.000 0.295 164 A C -1.409 176.352 177.584 0.294 0.000 1.045 164 A CA -0.724 51.454 52.037 0.235 0.000 0.703 164 A CB 0.746 19.780 19.000 0.057 0.000 1.271 164 A HN 0.568 nan 8.150 nan 0.000 0.400 165 L N 2.192 123.478 121.223 0.105 0.000 2.312 165 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 165 L C 0.355 177.294 176.870 0.114 0.000 1.070 165 L CA -0.508 54.270 54.840 -0.103 0.000 0.805 165 L CB 1.485 43.397 42.059 -0.245 0.000 1.174 165 L HN 0.682 nan 8.230 nan 0.000 0.434 166 K N 3.884 124.313 120.400 0.049 0.000 2.322 166 K HA 0.369 4.689 4.320 -0.000 0.000 0.283 166 K C -0.818 175.750 176.600 -0.054 0.000 1.042 166 K CA -0.256 56.017 56.287 -0.023 0.000 0.958 166 K CB 0.797 33.290 32.500 -0.013 0.000 0.984 166 K HN 0.420 nan 8.250 nan 0.000 0.473 167 L N 3.859 125.029 121.223 -0.089 0.000 2.289 167 L HA 0.164 4.504 4.340 -0.000 0.000 0.285 167 L C 1.432 178.263 176.870 -0.065 0.000 1.049 167 L CA -0.327 54.475 54.840 -0.062 0.000 0.804 167 L CB 1.134 43.165 42.059 -0.046 0.000 1.195 167 L HN 0.621 nan 8.230 nan 0.000 0.428 168 K N 1.096 121.464 120.400 -0.053 0.000 2.107 168 K HA -0.187 4.133 4.320 -0.000 0.000 0.211 168 K C 0.297 176.876 176.600 -0.035 0.000 1.049 168 K CA 1.681 57.945 56.287 -0.038 0.000 0.927 168 K CB 0.059 32.538 32.500 -0.036 0.000 0.714 168 K HN 0.647 nan 8.250 nan 0.000 0.452 169 D N -0.198 120.178 120.400 -0.039 0.000 2.491 169 D HA 0.164 4.804 4.640 -0.000 0.000 0.228 169 D C 0.268 176.546 176.300 -0.038 0.000 1.183 169 D CA 0.263 54.244 54.000 -0.033 0.000 0.827 169 D CB 0.577 41.362 40.800 -0.026 0.000 0.989 169 D HN 0.324 nan 8.370 nan 0.000 0.494 170 G N -0.026 108.740 108.800 -0.056 0.000 2.697 170 G HA2 0.388 4.348 3.960 -0.000 0.000 0.686 170 G HA3 0.388 4.348 3.960 -0.000 0.000 0.686 170 G C 0.191 175.035 174.900 -0.093 0.000 1.179 170 G CA -0.372 44.686 45.100 -0.070 0.000 0.765 170 G HN 0.703 nan 8.290 nan 0.000 0.649 171 G N 1.320 110.028 108.800 -0.153 0.000 2.796 171 G HA2 0.328 4.288 3.960 -0.000 0.000 0.571 171 G HA3 0.328 4.288 3.960 -0.000 0.000 0.571 171 G C -0.507 174.224 174.900 -0.283 0.000 1.370 171 G CA 0.239 45.253 45.100 -0.144 0.000 0.856 171 G HN 1.826 nan 8.290 nan 0.000 0.538 172 H N -1.319 117.799 119.070 0.080 0.000 2.747 172 H HA 0.547 5.103 4.556 -0.000 0.000 0.371 172 H C -1.274 174.170 175.328 0.193 0.000 1.161 172 H CA -0.412 55.703 56.048 0.112 0.000 1.167 172 H CB 2.145 31.960 29.762 0.089 0.000 1.732 172 H HN 0.597 nan 8.280 nan 0.000 0.544 173 Y N 2.673 123.083 120.300 0.183 0.000 2.345 173 Y HA 0.321 4.871 4.550 -0.000 0.000 0.331 173 Y C -1.117 174.902 175.900 0.197 0.000 0.959 173 Y CA -0.955 57.243 58.100 0.164 0.000 1.204 173 Y CB 0.250 38.787 38.460 0.128 0.000 1.135 173 Y HN 0.404 nan 8.280 nan 0.000 0.477 174 L N 6.720 127.919 121.223 -0.039 0.000 2.350 174 L HA 0.719 5.059 4.340 -0.000 0.000 0.275 174 L C -0.750 175.994 176.870 -0.211 0.000 1.099 174 L CA -1.035 53.760 54.840 -0.075 0.000 0.808 174 L CB 1.098 43.161 42.059 0.007 0.000 1.149 174 L HN 0.356 nan 8.230 nan 0.000 0.442 175 V N 1.278 121.135 119.914 -0.095 0.000 2.733 175 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 175 V C -0.573 175.527 176.094 0.009 0.000 1.084 175 V CA -0.714 61.478 62.300 -0.181 0.000 0.905 175 V CB 1.955 33.664 31.823 -0.190 0.000 1.010 175 V HN 0.759 nan 8.190 nan 0.000 0.424 176 E N 3.034 123.216 120.200 -0.030 0.000 2.156 176 E HA 0.537 4.887 4.350 -0.000 0.000 0.279 176 E C -1.750 174.898 176.600 0.079 0.000 0.965 176 E CA -0.548 55.859 56.400 0.012 0.000 0.789 176 E CB 1.077 30.757 29.700 -0.034 0.000 1.098 176 E HN 0.483 nan 8.360 nan 0.000 0.397 177 F N 3.084 122.875 119.950 -0.266 0.000 2.421 177 F HA 0.392 4.919 4.527 -0.000 0.000 0.337 177 F C 0.173 175.836 175.800 -0.228 0.000 1.105 177 F CA -0.766 57.083 58.000 -0.253 0.000 1.049 177 F CB 1.418 40.253 39.000 -0.275 0.000 1.139 177 F HN 0.234 nan 8.300 nan 0.000 0.479 178 K N 2.561 122.908 120.400 -0.088 0.000 2.502 178 K HA 0.619 4.939 4.320 -0.000 0.000 0.254 178 K C -1.137 175.366 176.600 -0.162 0.000 0.947 178 K CA -0.608 55.613 56.287 -0.110 0.000 0.834 178 K CB 1.973 34.410 32.500 -0.105 0.000 1.112 178 K HN 0.532 nan 8.250 nan 0.000 0.427 179 S N 2.362 117.935 115.700 -0.213 0.000 2.568 179 S HA 0.634 5.104 4.470 -0.000 0.000 0.293 179 S C -0.608 173.654 174.600 -0.563 0.000 1.089 179 S CA -0.891 57.077 58.200 -0.387 0.000 0.945 179 S CB 1.202 64.091 63.200 -0.517 0.000 1.077 179 S HN 0.392 nan 8.310 nan 0.000 0.485 180 I N 1.748 121.947 120.570 -0.618 0.000 2.447 180 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 180 I C -1.533 174.270 176.117 -0.524 0.000 1.023 180 I CA -0.461 60.546 61.300 -0.488 0.000 1.083 180 I CB 0.934 38.810 38.000 -0.208 0.000 1.245 180 I HN 0.574 nan 8.210 nan 0.000 0.434 181 Y N 6.252 126.564 120.300 0.020 0.000 2.342 181 Y HA 0.695 5.245 4.550 -0.000 0.000 0.338 181 Y C -0.215 175.805 175.900 0.200 0.000 0.965 181 Y CA -0.808 57.372 58.100 0.134 0.000 1.159 181 Y CB 1.358 39.826 38.460 0.014 0.000 1.157 181 Y HN 0.409 nan 8.280 nan 0.000 0.486 182 M N 3.493 123.324 119.600 0.386 0.000 2.046 182 M HA 0.550 5.030 4.480 -0.000 0.000 0.309 182 M C -0.181 176.257 176.300 0.230 0.000 0.935 182 M CA -0.571 54.900 55.300 0.285 0.000 0.915 182 M CB 1.547 34.241 32.600 0.157 0.000 1.474 182 M HN 0.713 nan 8.290 nan 0.000 0.415 183 A N 2.660 125.546 122.820 0.110 0.000 2.540 183 A HA 0.118 4.438 4.320 -0.000 0.000 0.239 183 A C 0.905 178.461 177.584 -0.046 0.000 1.061 183 A CA 0.137 52.075 52.037 -0.165 0.000 0.758 183 A CB 0.263 18.918 19.000 -0.577 0.000 0.991 183 A HN 0.940 nan 8.150 nan 0.000 0.502 184 K N 0.399 120.759 120.400 -0.066 0.000 2.365 184 K HA -0.052 4.268 4.320 -0.000 0.000 0.199 184 K C 0.664 177.237 176.600 -0.044 0.000 1.045 184 K CA 1.441 57.703 56.287 -0.042 0.000 0.962 184 K CB 0.008 32.477 32.500 -0.051 0.000 0.759 184 K HN 0.787 nan 8.250 nan 0.000 0.469 185 K N 0.283 120.640 120.400 -0.071 0.000 2.426 185 K HA 0.366 4.686 4.320 -0.000 0.000 0.251 185 K C -3.080 173.486 176.600 -0.057 0.000 0.941 185 K CA -2.338 53.918 56.287 -0.051 0.000 0.808 185 K CB 1.757 34.227 32.500 -0.051 0.000 1.265 185 K HN -0.343 nan 8.250 nan 0.000 0.432 186 P HA -0.009 nan 4.420 nan 0.000 0.264 186 P C -0.625 176.662 177.300 -0.022 0.000 1.193 186 P CA -0.390 62.708 63.100 -0.003 0.000 0.763 186 P CB 0.861 32.567 31.700 0.010 0.000 0.810 187 V N 0.526 120.436 119.914 -0.008 0.000 3.188 187 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 187 V C -0.734 175.407 176.094 0.079 0.000 1.232 187 V CA -1.406 60.878 62.300 -0.026 0.000 1.043 187 V CB 1.942 33.665 31.823 -0.167 0.000 1.068 187 V HN 0.369 nan 8.190 nan 0.000 0.439 188 Q N 1.817 121.649 119.800 0.053 0.000 2.289 188 Q HA 0.442 4.782 4.340 -0.000 0.000 0.273 188 Q C -0.917 175.169 176.000 0.144 0.000 1.029 188 Q CA 0.405 56.250 55.803 0.069 0.000 0.896 188 Q CB 0.533 29.282 28.738 0.018 0.000 1.182 188 Q HN 0.790 nan 8.270 nan 0.000 0.385 189 L N 7.114 128.380 121.223 0.072 0.000 2.399 189 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 189 L C -1.800 175.016 176.870 -0.091 0.000 1.114 189 L CA -2.030 52.772 54.840 -0.065 0.000 0.804 189 L CB 1.036 43.015 42.059 -0.134 0.000 1.146 189 L HN 0.764 nan 8.230 nan 0.000 0.451 190 P HA 0.340 nan 4.420 nan 0.000 0.304 190 P C -0.480 176.788 177.300 -0.053 0.000 1.310 190 P CA -0.406 62.603 63.100 -0.151 0.000 0.796 190 P CB 1.046 32.548 31.700 -0.330 0.000 1.297 191 G N -1.458 107.346 108.800 0.007 0.000 2.695 191 G HA2 0.233 4.193 3.960 -0.000 0.000 0.213 191 G HA3 0.233 4.193 3.960 -0.000 0.000 0.213 191 G C -1.133 173.909 174.900 0.237 0.000 1.406 191 G CA -0.507 44.666 45.100 0.122 0.000 1.049 191 G HN 0.421 nan 8.290 nan 0.000 0.573 192 Y N 1.420 121.807 120.300 0.145 0.000 2.537 192 Y HA 0.425 4.975 4.550 -0.000 0.000 0.339 192 Y C 0.043 176.047 175.900 0.175 0.000 1.066 192 Y CA 0.019 58.196 58.100 0.129 0.000 1.357 192 Y CB -0.320 38.186 38.460 0.077 0.000 1.175 192 Y HN 0.476 nan 8.280 nan 0.000 0.525 193 Y N 2.845 122.936 120.300 -0.347 0.000 2.829 193 Y HA 0.716 5.266 4.550 -0.000 0.000 0.322 193 Y C -2.176 173.311 175.900 -0.689 0.000 1.357 193 Y CA -1.888 56.039 58.100 -0.289 0.000 1.081 193 Y CB 1.314 39.686 38.460 -0.146 0.000 1.339 193 Y HN 0.310 nan 8.280 nan 0.000 0.469 194 Y N 0.056 120.181 120.300 -0.291 0.000 2.545 194 Y HA 0.680 5.230 4.550 -0.000 0.000 0.348 194 Y C -1.071 174.593 175.900 -0.393 0.000 1.002 194 Y CA -1.287 56.593 58.100 -0.367 0.000 1.039 194 Y CB 2.619 40.987 38.460 -0.153 0.000 1.271 194 Y HN 0.498 nan 8.280 nan 0.000 0.467 195 V N 2.937 122.722 119.914 -0.215 0.000 2.443 195 V HA 0.279 4.399 4.120 -0.000 0.000 0.293 195 V C -1.114 174.883 176.094 -0.162 0.000 1.021 195 V CA -0.957 61.208 62.300 -0.225 0.000 0.848 195 V CB 1.480 33.108 31.823 -0.324 0.000 0.998 195 V HN 0.676 nan 8.190 nan 0.000 0.424 196 D N 3.113 123.432 120.400 -0.135 0.000 2.264 196 D HA 0.598 5.238 4.640 -0.000 0.000 0.250 196 D C -0.112 176.100 176.300 -0.146 0.000 1.113 196 D CA 0.199 54.122 54.000 -0.127 0.000 0.871 196 D CB 1.824 42.563 40.800 -0.102 0.000 1.167 196 D HN 0.556 nan 8.370 nan 0.000 0.447 197 S N 1.690 117.300 115.700 -0.150 0.000 2.599 197 S HA 0.634 5.104 4.470 -0.000 0.000 0.287 197 S C -0.385 174.152 174.600 -0.106 0.000 1.105 197 S CA -1.019 57.088 58.200 -0.155 0.000 0.899 197 S CB 2.631 65.709 63.200 -0.203 0.000 1.100 197 S HN 0.354 nan 8.310 nan 0.000 0.482 198 K N 1.798 122.151 120.400 -0.077 0.000 2.731 198 K HA 0.415 4.735 4.320 -0.000 0.000 0.257 198 K C -1.976 174.637 176.600 0.022 0.000 1.032 198 K CA -0.304 55.985 56.287 0.003 0.000 0.983 198 K CB 0.945 33.480 32.500 0.058 0.000 1.248 198 K HN 0.702 nan 8.250 nan 0.000 0.484 199 L N 3.508 124.768 121.223 0.061 0.000 2.307 199 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 199 L C -1.320 175.698 176.870 0.247 0.000 1.023 199 L CA -0.386 54.526 54.840 0.119 0.000 0.810 199 L CB 1.160 43.273 42.059 0.090 0.000 1.231 199 L HN 0.602 nan 8.230 nan 0.000 0.423 200 D N 5.384 125.955 120.400 0.285 0.000 2.649 200 D HA 0.359 4.999 4.640 -0.000 0.000 0.249 200 D C -0.414 176.074 176.300 0.313 0.000 1.112 200 D CA -0.227 53.956 54.000 0.304 0.000 0.850 200 D CB 2.611 43.604 40.800 0.321 0.000 1.399 200 D HN 0.239 nan 8.370 nan 0.000 0.503 201 I N 2.481 123.231 120.570 0.299 0.000 2.421 201 I HA 0.014 4.184 4.170 -0.000 0.000 0.291 201 I C 1.998 178.247 176.117 0.221 0.000 1.089 201 I CA 0.183 61.653 61.300 0.284 0.000 1.354 201 I CB 0.202 38.377 38.000 0.292 0.000 1.413 201 I HN 0.406 nan 8.210 nan 0.000 0.513 202 T N 1.455 116.121 114.554 0.186 0.000 3.014 202 T HA 0.091 4.441 4.350 -0.000 0.000 0.263 202 T C 0.679 175.421 174.700 0.071 0.000 1.078 202 T CA 0.528 62.704 62.100 0.126 0.000 1.135 202 T CB 0.141 69.079 68.868 0.115 0.000 0.895 202 T HN 0.634 nan 8.240 nan 0.000 0.480 203 S N 0.323 116.059 115.700 0.060 0.000 2.611 203 S HA 0.563 5.033 4.470 -0.000 0.000 0.270 203 S C -1.538 173.027 174.600 -0.059 0.000 1.131 203 S CA -0.933 57.247 58.200 -0.034 0.000 0.826 203 S CB 1.384 64.539 63.200 -0.075 0.000 1.095 203 S HN 1.019 nan 8.310 nan 0.000 0.461 204 H N -0.633 118.280 119.070 -0.262 0.000 3.037 204 H HA 0.677 5.233 4.556 -0.000 0.000 0.336 204 H C -0.563 174.512 175.328 -0.421 0.000 1.323 204 H CA -0.846 54.945 56.048 -0.428 0.000 1.159 204 H CB 0.090 29.395 29.762 -0.761 0.000 1.882 204 H HN 0.770 nan 8.280 nan 0.000 0.535 205 N N 0.427 118.907 118.700 -0.367 0.000 2.285 205 N HA -0.030 4.710 4.740 -0.000 0.000 0.262 205 N C 0.860 176.191 175.510 -0.300 0.000 1.299 205 N CA -0.158 52.703 53.050 -0.316 0.000 0.930 205 N CB 0.383 38.749 38.487 -0.201 0.000 1.157 205 N HN 0.858 nan 8.380 nan 0.000 0.532 206 E N -0.706 119.375 120.200 -0.199 0.000 2.051 206 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 206 E C -0.099 176.478 176.600 -0.038 0.000 0.991 206 E CA 1.557 57.892 56.400 -0.109 0.000 0.799 206 E CB -0.260 29.399 29.700 -0.069 0.000 0.748 206 E HN 0.805 nan 8.360 nan 0.000 0.449 207 D N -1.586 118.791 120.400 -0.038 0.000 2.460 207 D HA -0.077 4.562 4.640 -0.000 0.000 0.229 207 D C -0.377 175.975 176.300 0.086 0.000 1.170 207 D CA -0.594 53.429 54.000 0.039 0.000 0.827 207 D CB -0.997 39.810 40.800 0.013 0.000 0.973 207 D HN 0.087 nan 8.370 nan 0.000 0.496 208 Y N 0.197 120.465 120.300 -0.054 0.000 3.225 208 Y HA -0.288 4.262 4.550 -0.000 0.000 0.211 208 Y C 1.349 177.133 175.900 -0.194 0.000 1.223 208 Y CA 1.064 59.052 58.100 -0.187 0.000 1.284 208 Y CB -2.558 35.776 38.460 -0.210 0.000 1.367 208 Y HN 0.318 nan 8.280 nan 0.000 0.566 209 T N -3.445 111.056 114.554 -0.088 0.000 3.040 209 T HA 0.469 4.819 4.350 -0.000 0.000 0.250 209 T C 0.385 175.032 174.700 -0.089 0.000 1.058 209 T CA 0.129 62.205 62.100 -0.039 0.000 0.988 209 T CB 0.779 69.642 68.868 -0.009 0.000 0.993 209 T HN 0.297 nan 8.240 nan 0.000 0.519 210 I N 1.716 122.174 120.570 -0.186 0.000 2.571 210 I HA 0.509 4.679 4.170 -0.000 0.000 0.286 210 I C -1.430 174.512 176.117 -0.291 0.000 1.134 210 I CA -1.089 60.097 61.300 -0.190 0.000 1.052 210 I CB 2.538 40.458 38.000 -0.133 0.000 1.237 210 I HN -0.092 nan 8.210 nan 0.000 0.435 211 V N 4.697 124.408 119.914 -0.339 0.000 3.049 211 V HA 0.517 4.637 4.120 -0.000 0.000 0.309 211 V C -0.749 175.246 176.094 -0.166 0.000 1.148 211 V CA -0.731 61.345 62.300 -0.373 0.000 0.990 211 V CB 2.699 33.958 31.823 -0.941 0.000 1.039 211 V HN 0.640 nan 8.190 nan 0.000 0.430 212 E N 1.726 121.884 120.200 -0.069 0.000 2.256 212 E HA 0.616 4.966 4.350 -0.000 0.000 0.268 212 E C -1.422 175.256 176.600 0.130 0.000 0.877 212 E CA -0.660 55.759 56.400 0.031 0.000 0.757 212 E CB 2.540 32.250 29.700 0.017 0.000 1.183 212 E HN 0.711 nan 8.360 nan 0.000 0.418 213 Q N 1.714 121.636 119.800 0.204 0.000 2.413 213 Q HA 0.475 4.815 4.340 -0.000 0.000 0.276 213 Q C -1.470 174.710 176.000 0.300 0.000 1.099 213 Q CA -1.089 54.884 55.803 0.283 0.000 0.814 213 Q CB 2.682 31.638 28.738 0.364 0.000 1.379 213 Q HN 0.552 nan 8.270 nan 0.000 0.436 214 Y N 0.468 120.873 120.300 0.176 0.000 2.361 214 Y HA 0.398 4.948 4.550 -0.000 0.000 0.337 214 Y C -1.335 174.661 175.900 0.161 0.000 0.965 214 Y CA -0.535 57.658 58.100 0.155 0.000 1.091 214 Y CB 1.767 40.304 38.460 0.128 0.000 1.182 214 Y HN 0.700 nan 8.280 nan 0.000 0.450 215 E N 6.815 126.583 120.200 -0.721 0.000 2.234 215 E HA 0.362 4.711 4.350 -0.000 0.000 0.266 215 E C -1.553 174.593 176.600 -0.757 0.000 0.877 215 E CA -1.126 54.932 56.400 -0.570 0.000 0.758 215 E CB 1.417 30.990 29.700 -0.213 0.000 1.170 215 E HN 0.838 nan 8.360 nan 0.000 0.415 216 R N 3.042 123.263 120.500 -0.463 0.000 2.310 216 R HA 0.351 4.691 4.340 -0.000 0.000 0.324 216 R C -1.452 174.726 176.300 -0.204 0.000 0.955 216 R CA -0.191 55.753 56.100 -0.260 0.000 0.830 216 R CB 1.712 32.030 30.300 0.029 0.000 1.154 216 R HN 0.445 nan 8.270 nan 0.000 0.458 217 T N 3.227 117.642 114.554 -0.232 0.000 2.921 217 T HA 0.358 4.708 4.350 -0.000 0.000 0.297 217 T C -1.575 172.995 174.700 -0.216 0.000 1.013 217 T CA -0.575 61.402 62.100 -0.205 0.000 0.990 217 T CB 1.153 69.900 68.868 -0.203 0.000 1.023 217 T HN 0.745 nan 8.240 nan 0.000 0.447 218 E N 2.138 122.218 120.200 -0.201 0.000 2.292 218 E HA 0.544 4.894 4.350 -0.000 0.000 0.272 218 E C -0.178 176.292 176.600 -0.216 0.000 0.881 218 E CA -1.230 55.043 56.400 -0.212 0.000 0.754 218 E CB 1.953 31.571 29.700 -0.137 0.000 1.201 218 E HN 0.731 nan 8.360 nan 0.000 0.425 219 G N 2.103 110.714 108.800 -0.315 0.000 2.467 219 G HA2 0.541 4.501 3.960 -0.000 0.000 0.257 219 G HA3 0.541 4.501 3.960 -0.000 0.000 0.257 219 G C -0.197 174.699 174.900 -0.007 0.000 1.227 219 G CA -0.092 44.920 45.100 -0.147 0.000 0.835 219 G HN 0.605 nan 8.290 nan 0.000 0.556 220 R N 0.052 120.623 120.500 0.119 0.000 2.789 220 R HA 0.296 4.636 4.340 -0.000 0.000 0.279 220 R C -1.383 174.958 176.300 0.069 0.000 1.010 220 R CA -0.995 55.125 56.100 0.033 0.000 0.855 220 R CB 0.688 31.012 30.300 0.039 0.000 1.312 220 R HN 0.504 nan 8.270 nan 0.000 0.479 221 H N 0.106 119.337 119.070 0.267 0.000 2.495 221 H HA 0.201 4.757 4.556 -0.000 0.000 0.350 221 H C -0.319 175.209 175.328 0.333 0.000 1.202 221 H CA -0.334 55.914 56.048 0.333 0.000 1.322 221 H CB 0.726 30.634 29.762 0.242 0.000 1.544 221 H HN 0.431 nan 8.280 nan 0.000 0.565 222 H N 1.842 121.179 119.070 0.446 0.000 2.928 222 H HA -0.095 4.461 4.556 -0.000 0.000 0.338 222 H C 0.753 176.165 175.328 0.141 0.000 1.047 222 H CA -0.360 55.796 56.048 0.180 0.000 1.435 222 H CB 0.847 30.743 29.762 0.223 0.000 1.428 222 H HN 0.322 nan 8.280 nan 0.000 0.590 223 L N 5.038 126.135 121.223 -0.211 0.000 2.021 223 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 223 L C 2.043 179.143 176.870 0.384 0.000 1.074 223 L CA 1.534 56.378 54.840 0.007 0.000 0.760 223 L CB -1.067 40.887 42.059 -0.175 0.000 0.889 223 L HN 0.602 nan 8.230 nan 0.000 0.433 224 F N -0.806 119.353 119.950 0.347 0.000 2.805 224 F HA 0.060 4.587 4.527 -0.000 0.000 0.301 224 F C 1.296 177.212 175.800 0.193 0.000 1.196 224 F CA -0.391 57.776 58.000 0.278 0.000 1.439 224 F CB -1.354 37.811 39.000 0.275 0.000 1.117 224 F HN -0.033 nan 8.300 nan 0.000 0.581 225 L N 0.000 121.453 121.223 0.383 0.000 2.949 225 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 225 L CA 0.000 54.965 54.840 0.209 0.000 0.813 225 L CB 0.000 42.175 42.059 0.194 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502