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_C 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 4.980 125.584 120.570 0.057 0.000 2.241 8 I HA 0.317 4.487 4.170 0.000 0.000 0.294 8 I C 0.364 176.595 176.117 0.190 0.000 1.145 8 I CA -0.299 61.041 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 2.821 123.266 120.400 0.074 0.000 2.276 9 K HA 0.037 4.357 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 56.190 56.287 0.141 0.000 0.927 9 K CB 0.313 32.862 32.500 0.082 0.000 0.969 9 K HN 0.206 nan 8.250 nan 0.000 0.490 10 E N 0.149 120.519 120.200 0.282 0.000 2.401 10 E HA -0.079 4.271 4.350 0.000 0.000 0.199 10 E C -0.412 176.396 176.600 0.347 0.000 1.023 10 E CA 0.679 57.290 56.400 0.351 0.000 0.859 10 E CB -0.325 29.491 29.700 0.194 0.000 0.780 10 E HN 0.448 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 -0.859 175.025 175.800 0.141 0.000 1.165 11 F CA -0.906 57.199 58.000 0.175 0.000 0.949 11 F CB 1.183 40.262 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 -1.242 174.750 176.300 -0.512 0.000 1.265 12 M CA -0.764 54.241 55.300 -0.491 0.000 0.850 12 M CB 3.052 35.515 32.600 -0.228 0.000 1.720 12 M HN 0.647 nan 8.290 nan 0.000 0.465 13 R N 0.487 120.885 120.500 -0.171 0.000 2.837 13 R HA 0.907 5.247 4.340 0.000 0.000 0.271 13 R C -1.471 174.933 176.300 0.173 0.000 0.993 13 R CA -0.600 55.488 56.100 -0.020 0.000 0.931 13 R CB 2.719 33.001 30.300 -0.030 0.000 1.206 13 R HN 0.695 nan 8.270 nan 0.000 0.474 14 F N -1.627 118.327 119.950 0.007 0.000 2.664 14 F HA 0.684 5.211 4.527 0.000 0.000 0.317 14 F C -1.270 174.465 175.800 -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 40.353 39.000 -0.349 0.000 1.365 14 F HN 0.106 nan 8.300 nan 0.000 0.475 15 K N 1.295 121.726 120.400 0.051 0.000 2.371 15 K HA 0.763 5.083 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 -1.109 55.200 56.287 0.037 0.000 0.798 15 K CB 2.755 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 2.464 122.523 119.914 0.241 0.000 2.925 16 V HA 0.615 4.735 4.120 0.000 0.000 0.311 16 V C -1.619 174.633 176.094 0.264 0.000 1.104 16 V CA -0.698 61.821 62.300 0.365 0.000 0.954 16 V CB 1.990 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 6.280 126.944 120.500 0.273 0.000 2.574 17 R HA 0.694 5.034 4.340 0.000 0.000 0.288 17 R C -1.692 174.746 176.300 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 0.236 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 -0.431 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 -0.569 175.823 176.600 -0.346 0.000 0.900 19 E CA -0.621 55.667 56.400 -0.186 0.000 0.755 19 E CB 2.107 31.738 29.700 -0.115 0.000 1.117 19 E HN 0.870 nan 8.360 nan 0.000 0.410 20 G N 1.371 109.646 108.800 -0.875 0.000 2.658 20 G HA2 0.639 4.599 3.960 0.000 0.000 0.292 20 G HA3 0.639 4.599 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 -0.429 44.058 45.100 -1.022 0.000 0.933 20 G HN 0.301 nan 8.290 nan 0.000 0.476 21 T N -0.120 114.400 114.554 -0.056 0.000 2.991 21 T HA 0.505 4.855 4.350 0.000 0.000 0.303 21 T C -1.061 173.861 174.700 0.370 0.000 1.015 21 T CA -0.308 61.918 62.100 0.210 0.000 1.007 21 T CB 1.761 70.685 68.868 0.093 0.000 1.034 21 T HN 0.462 nan 8.240 nan 0.000 0.446 22 V N 3.988 124.120 119.914 0.363 0.000 2.447 22 V HA 0.400 4.520 4.120 0.000 0.000 0.292 22 V C -0.116 176.066 176.094 0.146 0.000 1.021 22 V CA -1.088 61.263 62.300 0.086 0.000 0.850 22 V CB 1.220 32.657 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 1.504 nan 8.380 nan 0.000 0.543 24 G N -1.097 107.795 108.800 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 -0.193 174.826 174.900 0.197 0.000 0.975 24 G CA 0.666 45.851 45.100 0.142 0.000 0.642 24 G HN 0.826 nan 8.290 nan 0.000 0.536 25 H N 1.478 120.658 119.070 0.185 0.000 2.541 25 H HA 0.450 5.006 4.556 0.000 0.000 0.316 25 H C -0.059 175.497 175.328 0.381 0.000 1.043 25 H CA -0.346 55.851 56.048 0.249 0.000 1.232 25 H CB 0.690 30.614 29.762 0.271 0.000 1.406 25 H HN 0.496 nan 8.280 nan 0.000 0.469 26 E N 5.083 125.205 120.200 -0.131 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 -0.334 56.059 56.400 -0.013 0.000 0.886 26 E CB 1.442 31.088 29.700 -0.091 0.000 1.036 26 E HN 0.467 nan 8.360 nan 0.000 0.413 27 F N -1.695 118.271 119.950 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 0.098 0.000 0.920 27 F CB 1.391 40.531 39.000 0.232 0.000 1.323 27 F HN 0.213 nan 8.300 nan 0.000 0.457 28 E N 1.716 122.059 120.200 0.239 0.000 2.331 28 E HA 0.707 5.057 4.350 0.000 0.000 0.275 28 E C -1.549 175.213 176.600 0.270 0.000 0.895 28 E CA -0.823 55.660 56.400 0.139 0.000 0.753 28 E CB 3.464 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 1.159 121.889 120.570 0.267 0.000 2.785 29 I HA 0.394 4.564 4.170 0.000 0.000 0.302 29 I C -0.625 175.608 176.117 0.193 0.000 1.069 29 I CA -0.705 60.764 61.300 0.282 0.000 1.045 29 I CB 2.365 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 1.595 121.871 120.200 0.127 0.000 2.293 30 E HA 0.773 5.123 4.350 0.000 0.000 0.270 30 E C -0.803 175.817 176.600 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 32.389 29.700 0.071 0.000 1.208 30 E HN 0.796 nan 8.360 nan 0.000 0.428 31 G N 1.504 110.321 108.800 0.029 0.000 2.682 31 G HA2 0.591 4.551 3.960 0.000 0.000 0.290 31 G HA3 0.591 4.551 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 -0.530 175.783 176.600 -0.480 0.000 0.902 32 E CA -0.893 55.331 56.400 -0.292 0.000 0.758 32 E CB 2.651 32.248 29.700 -0.172 0.000 1.213 32 E HN 0.859 nan 8.360 nan 0.000 0.426 33 G N 1.292 109.469 108.800 -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 -1.324 173.040 174.900 -0.893 0.000 1.418 33 G CA -0.561 43.894 45.100 -1.074 0.000 0.818 33 G HN 0.575 nan 8.290 nan 0.000 0.486 34 E N -1.877 118.111 120.200 -0.353 0.000 2.422 34 E HA 0.658 5.008 4.350 0.000 0.000 0.280 34 E C -0.510 176.082 176.600 -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 0.315 109.114 108.800 -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 -1.531 173.575 174.900 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 1.116 121.901 120.500 0.477 0.000 2.505 36 R HA 0.296 4.636 4.340 0.000 0.000 0.284 36 R C -1.911 174.576 176.300 0.311 0.000 1.324 36 R CA -1.589 54.746 56.100 0.391 0.000 1.432 36 R CB 2.039 32.584 30.300 0.409 0.000 1.107 36 R HN 0.195 nan 8.270 nan 0.000 0.587 37 P HA -0.235 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 1.712 64.614 63.100 -0.331 0.000 0.880 37 P CB 0.079 31.367 31.700 -0.687 0.000 0.790 38 Y N -1.186 119.160 120.300 0.076 0.000 2.544 38 Y HA 0.056 4.606 4.550 0.000 0.000 0.286 38 Y C 2.078 178.031 175.900 0.087 0.000 1.141 38 Y CA 0.532 58.677 58.100 0.076 0.000 1.299 38 Y CB -0.917 37.584 38.460 0.068 0.000 1.030 38 Y HN 0.095 nan 8.280 nan 0.000 0.543 39 E N -0.601 119.734 120.200 0.226 0.000 2.364 39 E HA 0.218 4.568 4.350 0.000 0.000 0.196 39 E C 1.148 177.743 176.600 -0.007 0.000 0.990 39 E CA 0.419 56.938 56.400 0.199 0.000 0.886 39 E CB 0.358 30.275 29.700 0.361 0.000 0.866 39 E HN 0.356 nan 8.360 nan 0.000 0.493 40 G N 2.162 110.940 108.800 -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 -0.692 173.933 174.900 -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 0.196 119.338 119.070 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 55.903 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 0.565 119.277 118.700 0.020 0.000 2.745 42 N HA 0.242 4.982 4.740 0.000 0.000 0.256 42 N C -1.279 174.257 175.510 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 40.796 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 -1.013 173.763 174.700 0.126 0.000 1.093 43 T CA -0.744 61.466 62.100 0.183 0.000 1.002 43 T CB 1.540 70.545 68.868 0.229 0.000 1.127 43 T HN 0.780 nan 8.240 nan 0.000 0.488 44 V N 0.598 120.596 119.914 0.141 0.000 3.087 44 V HA 0.869 4.989 4.120 0.000 0.000 0.306 44 V C -1.856 174.259 176.094 0.035 0.000 1.187 44 V CA -0.978 61.355 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 5.650 126.026 120.400 -0.041 0.000 2.463 45 K HA 0.725 5.045 4.320 0.000 0.000 0.255 45 K C -1.916 174.641 176.600 -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 -0.604 176.242 176.870 -0.040 0.000 1.011 46 L CA -0.848 53.945 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 0.289 120.703 120.400 0.022 0.000 2.525 47 K HA 0.578 4.898 4.320 0.000 0.000 0.254 47 K C -1.363 175.310 176.600 0.121 0.000 0.934 47 K CA -0.684 55.625 56.287 0.037 0.000 0.802 47 K CB 1.359 33.863 32.500 0.006 0.000 1.295 47 K HN 0.296 nan 8.250 nan 0.000 0.433 48 V N 4.035 124.038 119.914 0.148 0.000 2.415 48 V HA 0.197 4.317 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 0.674 63.098 62.300 0.206 0.000 1.000 48 V CB 0.236 32.200 31.823 0.235 0.000 1.015 48 V HN 1.125 nan 8.190 nan 0.000 0.478 49 T N 1.147 115.792 114.554 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 0.166 69.088 68.868 0.089 0.000 0.982 49 T HN 0.602 nan 8.240 nan 0.000 0.508 50 K N -0.604 119.887 120.400 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 1.113 33.671 32.500 0.097 0.000 1.390 50 K HN 0.187 nan 8.250 nan 0.000 0.428 51 G N 1.115 110.019 108.800 0.174 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 0.066 108.992 108.800 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 -1.309 173.642 174.900 0.086 0.000 1.189 52 G CA -0.358 44.819 45.100 0.128 0.000 0.881 52 G HN 0.335 nan 8.290 nan 0.000 0.535 53 P HA 0.282 nan 4.420 nan 0.000 0.278 53 P C -0.154 177.073 177.300 -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 4.008 125.082 121.223 -0.249 0.000 2.453 54 L HA 0.135 4.475 4.340 0.000 0.000 0.272 54 L C -1.261 175.237 176.870 -0.621 0.000 1.182 54 L CA -1.353 53.114 54.840 -0.622 0.000 0.858 54 L CB 0.033 41.408 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 63.130 63.100 -0.366 0.000 0.908 55 P CB -0.234 31.294 31.700 -0.288 0.000 1.470 56 F N -2.722 117.064 119.950 -0.273 0.000 2.715 56 F HA 0.797 5.324 4.527 0.000 0.000 0.318 56 F C -0.788 174.842 175.800 -0.282 0.000 1.141 56 F CA -2.582 55.244 58.000 -0.290 0.000 0.950 56 F CB 0.342 39.130 39.000 -0.354 0.000 1.374 56 F HN -0.222 nan 8.300 nan 0.000 0.477 57 A N 2.563 125.352 122.820 -0.052 0.000 2.545 57 A HA 0.031 4.351 4.320 0.000 0.000 0.253 57 A C 0.772 178.343 177.584 -0.022 0.000 1.074 57 A CA -0.054 51.912 52.037 -0.118 0.000 0.760 57 A CB -0.485 18.451 19.000 -0.108 0.000 1.005 57 A HN 1.053 nan 8.150 nan 0.000 0.506 58 W N 2.953 124.061 121.300 -0.320 0.000 2.363 58 W HA -0.170 4.490 4.660 0.000 0.000 0.296 58 W C 0.485 177.049 176.519 0.076 0.000 1.212 58 W CA 1.960 59.212 57.345 -0.155 0.000 1.260 58 W CB -0.145 29.156 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 2.393 56.464 54.000 0.118 0.000 0.875 59 D CB -0.730 39.955 40.800 -0.191 0.000 0.921 59 D HN 0.521 nan 8.370 nan 0.000 0.454 60 I N -2.441 118.277 120.570 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 0.948 122.155 121.223 -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 -0.459 41.171 42.059 -0.715 0.000 0.973 61 L HN 0.417 nan 8.230 nan 0.000 0.461 62 S N 1.523 117.255 115.700 0.053 0.000 2.368 62 S HA -0.136 4.334 4.470 0.000 0.000 0.226 62 S C -0.549 174.210 174.600 0.266 0.000 1.044 62 S CA 1.481 59.906 58.200 0.376 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 0.118 nan 4.420 nan 0.000 0.242 63 P C 0.652 177.976 177.300 0.040 0.000 1.197 63 P CA 0.572 63.700 63.100 0.047 0.000 0.765 63 P CB -0.105 31.573 31.700 -0.037 0.000 0.936 64 Q N -1.327 118.456 119.800 -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 56.019 55.803 0.022 0.000 0.943 64 Q CB -0.339 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 0.419 120.797 120.400 -0.038 0.000 2.160 70 K HA -0.041 4.279 4.320 0.000 0.000 0.206 70 K C 1.793 178.377 176.600 -0.026 0.000 1.047 70 K CA 1.586 57.835 56.287 -0.064 0.000 0.930 70 K CB -0.198 32.135 32.500 -0.279 0.000 0.720 70 K HN 0.466 nan 8.250 nan 0.000 0.450 71 V N 0.593 120.534 119.914 0.045 0.000 2.867 71 V HA -0.202 3.918 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 1.479 63.688 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 -0.924 119.294 120.300 -0.137 0.000 2.470 72 Y HA 0.297 4.847 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 57.555 58.100 -0.114 0.000 1.269 72 Y CB -0.277 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 0.054 4.174 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 -1.129 61.079 62.300 -0.153 0.000 0.986 73 V CB 0.848 32.516 31.823 -0.257 0.000 0.989 73 V HN 0.223 nan 8.190 nan 0.000 0.475 74 K N 4.678 124.957 120.400 -0.200 0.000 2.297 74 K HA 0.310 4.630 4.320 0.000 0.000 0.286 74 K C -0.643 175.841 176.600 -0.193 0.000 1.053 74 K CA 0.007 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 2.771 121.831 119.070 -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 0.053 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 62.996 63.100 0.067 0.000 0.785 76 P CB 0.702 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 1.419 179.029 177.584 0.043 0.000 1.188 77 A CA 2.158 54.229 52.037 0.057 0.000 0.631 77 A CB -1.288 17.745 19.000 0.057 0.000 0.822 77 A HN 0.700 nan 8.150 nan 0.000 0.447 78 D N -0.818 119.621 120.400 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 1.365 121.912 120.570 -0.038 0.000 2.411 79 I HA 0.223 4.393 4.170 0.000 0.000 0.284 79 I C -2.359 173.616 176.117 -0.238 0.000 1.012 79 I CA -2.468 58.719 61.300 -0.187 0.000 1.119 79 I CB 1.913 39.680 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 1.131 177.245 176.300 -0.310 0.000 1.238 81 D CA -0.576 53.139 54.000 -0.475 0.000 0.949 81 D CB -0.917 39.511 40.800 -0.619 0.000 1.086 81 D HN 0.267 nan 8.370 nan 0.000 0.487 82 Y N 1.558 121.602 120.300 -0.426 0.000 2.038 82 Y HA -0.418 4.132 4.550 0.000 0.000 0.266 82 Y C 1.779 177.466 175.900 -0.355 0.000 1.220 82 Y CA 2.205 60.106 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 0.130 119.465 119.600 -0.441 0.000 2.086 83 M HA -0.178 4.302 4.480 0.000 0.000 0.261 83 M C 2.190 178.328 176.300 -0.270 0.000 1.067 83 M CA 1.806 56.683 55.300 -0.704 0.000 1.116 83 M CB -0.451 31.691 32.600 -0.763 0.000 1.348 83 M HN 0.109 nan 8.290 nan 0.000 0.407 84 K N -0.188 120.151 120.400 -0.100 0.000 1.991 84 K HA -0.152 4.168 4.320 0.000 0.000 0.212 84 K C 1.748 178.415 176.600 0.111 0.000 1.049 84 K CA 1.646 57.998 56.287 0.108 0.000 0.932 84 K CB -0.550 31.937 32.500 -0.021 0.000 0.717 84 K HN 0.287 nan 8.250 nan 0.000 0.441 85 L N 1.048 122.233 121.223 -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 1.541 56.334 54.840 -0.079 0.000 0.760 85 L CB -0.996 40.993 42.059 -0.117 0.000 0.893 85 L HN 0.283 nan 8.230 nan 0.000 0.434 86 S N -0.720 114.815 115.700 -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 -0.700 62.176 63.200 -0.540 0.000 0.759 86 S HN 0.214 nan 8.310 nan 0.000 0.523 87 F N 2.678 122.650 119.950 0.036 0.000 2.418 87 F HA 0.370 4.897 4.527 0.000 0.000 0.341 87 F C -1.186 174.652 175.800 0.063 0.000 1.120 87 F CA -2.037 56.026 58.000 0.105 0.000 1.232 87 F CB 1.182 40.296 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 0.394 177.861 177.300 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 0.647 120.888 120.200 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 1.112 57.516 56.400 0.007 0.000 0.824 89 E CB -1.233 28.457 29.700 -0.016 0.000 0.756 89 E HN 0.247 nan 8.360 nan 0.000 0.477 90 G N 1.330 109.875 108.800 -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 -0.051 44.500 45.100 -0.915 0.000 0.880 90 G HN 0.471 nan 8.290 nan 0.000 0.566 91 F N -2.422 117.283 119.950 -0.409 0.000 2.715 91 F HA 0.891 5.418 4.527 0.000 0.000 0.318 91 F C -0.305 175.468 175.800 -0.045 0.000 1.141 91 F CA -1.472 56.414 58.000 -0.190 0.000 0.950 91 F CB 1.250 40.156 39.000 -0.157 0.000 1.374 91 F HN 0.583 nan 8.300 nan 0.000 0.477 92 K N 1.325 121.845 120.400 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 0.374 0.000 0.967 92 K CA -0.755 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 1.423 122.766 121.300 0.072 0.000 3.022 93 W HA 0.522 5.182 4.660 0.000 0.000 0.335 93 W C -1.321 175.143 176.519 -0.092 0.000 1.133 93 W CA -0.594 56.781 57.345 0.050 0.000 1.219 93 W CB 1.117 30.711 29.460 0.224 0.000 1.409 93 W HN 0.556 nan 8.180 nan 0.000 0.507 94 E N 2.602 122.927 120.200 0.209 0.000 2.343 94 E HA 0.607 4.957 4.350 0.000 0.000 0.270 94 E C -1.282 175.384 176.600 0.111 0.000 0.895 94 E CA -1.106 55.316 56.400 0.037 0.000 0.767 94 E CB 3.646 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 1.320 121.841 120.500 0.035 0.000 2.643 95 R HA 0.507 4.847 4.340 0.000 0.000 0.269 95 R C -1.974 174.231 176.300 -0.159 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 4.640 124.428 119.914 -0.210 0.000 2.495 96 V HA 0.501 4.621 4.120 0.000 0.000 0.298 96 V C -0.206 175.686 176.094 -0.337 0.000 1.031 96 V CA -0.632 61.530 62.300 -0.230 0.000 0.871 96 V CB 1.830 33.552 31.823 -0.168 0.000 0.988 96 V HN 0.717 nan 8.190 nan 0.000 0.432 97 M N 4.822 124.211 119.600 -0.353 0.000 2.125 97 M HA 0.488 4.968 4.480 0.000 0.000 0.321 97 M C -0.738 175.395 176.300 -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 33.587 32.600 -0.606 0.000 1.542 97 M HN 0.498 nan 8.290 nan 0.000 0.424 98 N N 3.718 122.247 118.700 -0.284 0.000 2.546 98 N HA 0.387 5.127 4.740 0.000 0.000 0.238 98 N C -1.370 174.031 175.510 -0.182 0.000 0.984 98 N CA -0.064 52.902 53.050 -0.139 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 0.116 4.643 4.527 0.000 0.000 0.338 99 F C 2.113 177.895 175.800 -0.030 0.000 1.103 99 F CA -0.775 57.188 58.000 -0.063 0.000 1.157 99 F CB 1.029 40.059 39.000 0.050 0.000 1.167 99 F HN 0.475 nan 8.300 nan 0.000 0.529 100 E N 0.309 120.576 120.200 0.112 0.000 2.219 100 E HA -0.269 4.081 4.350 0.000 0.000 0.198 100 E C 0.670 177.388 176.600 0.196 0.000 0.998 100 E CA 1.853 58.334 56.400 0.136 0.000 0.818 100 E CB -0.384 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 -0.848 119.739 120.400 0.313 0.000 2.328 101 D HA 0.133 4.773 4.640 0.000 0.000 0.221 101 D C 1.293 177.668 176.300 0.126 0.000 1.072 101 D CA 0.482 54.621 54.000 0.232 0.000 0.850 101 D CB 0.665 41.624 40.800 0.265 0.000 0.922 101 D HN 0.401 nan 8.370 nan 0.000 0.516 102 G N -0.731 108.126 108.800 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 -0.139 108.512 108.800 -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 -0.206 174.470 174.900 -0.375 0.000 1.298 103 G CA 0.732 45.268 45.100 -0.940 0.000 0.878 103 G HN 1.133 nan 8.290 nan 0.000 0.542 104 V N 2.575 122.204 119.914 -0.475 0.000 2.638 104 V HA 0.501 4.621 4.120 0.000 0.000 0.306 104 V C -0.323 175.698 176.094 -0.121 0.000 1.052 104 V CA -0.703 61.510 62.300 -0.144 0.000 0.885 104 V CB 1.950 33.697 31.823 -0.128 0.000 0.999 104 V HN 0.589 nan 8.190 nan 0.000 0.424 105 V N 3.217 123.109 119.914 -0.037 0.000 2.588 105 V HA 0.710 4.830 4.120 0.000 0.000 0.304 105 V C 0.020 175.945 176.094 -0.281 0.000 1.042 105 V CA -0.451 61.733 62.300 -0.193 0.000 0.877 105 V CB 2.464 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 1.665 116.019 114.554 -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 61.284 62.100 -0.278 0.000 0.970 106 T CB 1.582 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 2.050 121.799 119.914 -0.275 0.000 2.789 107 V HA 0.784 4.904 4.120 0.000 0.000 0.311 107 V C 0.047 175.967 176.094 -0.290 0.000 1.073 107 V CA -0.817 61.329 62.300 -0.256 0.000 0.921 107 V CB 1.980 33.708 31.823 -0.157 0.000 1.009 107 V HN 1.087 nan 8.190 nan 0.000 0.426 108 T N 3.605 117.946 114.554 -0.355 0.000 2.881 108 T HA 0.477 4.827 4.350 0.000 0.000 0.291 108 T C -1.123 173.249 174.700 -0.547 0.000 0.990 108 T CA -0.346 61.513 62.100 -0.400 0.000 0.976 108 T CB 1.279 70.001 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 0.346 4.686 4.340 0.000 0.000 0.273 109 Q C -1.827 173.838 176.000 -0.559 0.000 1.078 109 Q CA -0.584 54.715 55.803 -0.839 0.000 0.806 109 Q CB 2.366 30.046 28.738 -1.764 0.000 1.332 109 Q HN 0.761 nan 8.270 nan 0.000 0.435 110 D N 1.594 121.783 120.400 -0.352 0.000 2.391 110 D HA 0.381 5.021 4.640 0.000 0.000 0.245 110 D C -1.261 174.927 176.300 -0.187 0.000 1.069 110 D CA -0.142 53.718 54.000 -0.235 0.000 0.831 110 D CB 1.459 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 -0.607 174.014 174.600 0.035 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 -0.815 0.000 0.995 111 S HN 0.441 nan 8.310 nan 0.000 0.468 112 S N 2.408 118.290 115.700 0.302 0.000 2.704 112 S HA 0.661 5.131 4.470 0.000 0.000 0.296 112 S C -1.102 173.847 174.600 0.582 0.000 1.138 112 S CA -0.849 57.586 58.200 0.391 0.000 0.875 112 S CB 1.034 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 1.868 123.375 121.223 0.474 0.000 2.313 113 L HA 0.585 4.925 4.340 0.000 0.000 0.283 113 L C -1.102 175.843 176.870 0.126 0.000 1.013 113 L CA -0.203 54.792 54.840 0.259 0.000 0.816 113 L CB 1.597 43.752 42.059 0.159 0.000 1.236 113 L HN 0.665 nan 8.230 nan 0.000 0.419 114 Q N 1.013 120.837 119.800 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 1.487 30.253 28.738 0.046 0.000 1.266 114 Q HN 0.914 nan 8.270 nan 0.000 0.438 115 D N 0.041 120.436 120.400 -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 1.692 55.682 54.000 -0.018 0.000 0.628 115 D CB -1.829 38.968 40.800 -0.005 0.000 1.033 115 D HN 2.310 nan 8.370 nan 0.000 0.419 116 G N -2.666 106.080 108.800 -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 0.824 175.575 174.900 -0.248 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 0.877 120.056 119.300 -0.201 0.000 2.408 117 C HA 0.766 5.226 4.460 0.000 0.000 0.321 117 C C 0.760 175.662 174.990 -0.146 0.000 1.245 117 C CA -1.568 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 -0.025 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 -0.156 57.820 58.000 -0.040 0.000 1.287 118 F CB 0.518 39.467 39.000 -0.086 0.000 1.132 118 F HN 0.278 nan 8.300 nan 0.000 0.587 119 I N 4.397 125.133 120.570 0.276 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 -1.064 60.358 61.300 0.202 0.000 1.111 119 I CB 0.538 38.638 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 0.601 176.560 175.900 0.098 0.000 1.023 120 Y CA -1.359 56.812 58.100 0.119 0.000 1.143 120 Y CB 1.126 39.700 38.460 0.190 0.000 1.183 120 Y HN 0.296 nan 8.280 nan 0.000 0.485 121 K N 2.269 122.762 120.400 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 -0.049 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 2.028 121.932 119.914 -0.017 0.000 2.656 122 V HA 0.538 4.658 4.120 0.000 0.000 0.307 122 V C -0.450 175.605 176.094 -0.065 0.000 1.051 122 V CA -1.101 61.139 62.300 -0.101 0.000 0.893 122 V CB 1.770 33.572 31.823 -0.035 0.000 0.999 122 V HN 0.775 nan 8.190 nan 0.000 0.426 123 K N 3.627 123.960 120.400 -0.111 0.000 2.270 123 K HA 0.722 5.042 4.320 0.000 0.000 0.255 123 K C -1.508 175.096 176.600 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 3.903 123.759 119.950 -0.155 0.000 2.588 124 F HA 0.488 5.015 4.527 0.000 0.000 0.318 124 F C -1.507 174.241 175.800 -0.087 0.000 1.155 124 F CA -0.829 57.104 58.000 -0.112 0.000 0.967 124 F CB 1.081 40.038 39.000 -0.072 0.000 1.236 124 F HN 0.346 nan 8.300 nan 0.000 0.455 125 I N 5.642 126.171 120.570 -0.068 0.000 2.439 125 I HA 0.455 4.625 4.170 0.000 0.000 0.283 125 I C -0.099 175.941 176.117 -0.127 0.000 1.023 125 I CA -0.810 60.477 61.300 -0.021 0.000 1.100 125 I CB 1.818 39.792 38.000 -0.043 0.000 1.238 125 I HN 0.748 nan 8.210 nan 0.000 0.445 126 G N 6.076 114.934 108.800 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 -0.619 174.392 174.900 0.183 0.000 1.210 126 G CA -0.455 44.767 45.100 0.203 0.000 0.930 126 G HN 0.493 nan 8.290 nan 0.000 0.468 127 V N 0.530 120.446 119.914 0.003 0.000 3.130 127 V HA 0.770 4.890 4.120 0.000 0.000 0.310 127 V C 0.420 176.347 176.094 -0.278 0.000 1.158 127 V CA -1.120 61.150 62.300 -0.050 0.000 1.029 127 V CB 1.830 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 -0.164 118.446 118.700 -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 0.923 120.834 119.950 -0.065 0.000 2.424 129 F HA 0.369 4.896 4.527 0.000 0.000 0.356 129 F C -1.365 174.403 175.800 -0.052 0.000 1.110 129 F CA -1.773 56.174 58.000 -0.088 0.000 1.161 129 F CB 0.885 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 0.571 177.904 177.300 0.054 0.000 1.193 130 P CA 0.192 63.330 63.100 0.064 0.000 0.765 130 P CB 0.808 32.535 31.700 0.045 0.000 0.823 131 S N 1.520 117.242 115.700 0.036 0.000 2.419 131 S HA -0.184 4.286 4.470 0.000 0.000 0.233 131 S C 1.162 175.761 174.600 -0.001 0.000 1.016 131 S CA 1.443 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 1.210 121.607 120.400 -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 0.135 54.121 54.000 -0.024 0.000 0.847 132 D CB -0.543 40.247 40.800 -0.017 0.000 0.933 132 D HN 0.437 nan 8.370 nan 0.000 0.513 133 G N 1.748 110.517 108.800 -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 -0.095 nan 8.290 nan 0.000 0.523 134 P HA -0.097 nan 4.420 nan 0.000 0.218 134 P C 1.878 179.011 177.300 -0.278 0.000 1.148 134 P CA 0.632 63.516 63.100 -0.360 0.000 0.822 134 P CB 0.066 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 -0.178 3.942 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 1.717 63.848 62.300 -0.282 0.000 1.008 135 V CB -1.154 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 -0.315 119.188 119.600 -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 1.339 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 0.359 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 0.328 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 0.959 121.280 120.400 -0.131 0.000 3.419 138 K HA -0.200 4.120 4.320 0.000 0.000 0.272 138 K C -0.080 176.442 176.600 -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 0.247 120.567 120.400 -0.132 0.000 2.399 139 K HA 0.015 4.335 4.320 0.000 0.000 0.204 139 K C 0.674 177.212 176.600 -0.103 0.000 1.023 139 K CA 0.263 56.486 56.287 -0.108 0.000 1.127 139 K CB 0.755 33.188 32.500 -0.112 0.000 0.856 139 K HN 0.479 nan 8.250 nan 0.000 0.514 140 T N -1.656 112.826 114.554 -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 -0.682 61.352 62.100 -0.110 0.000 1.041 140 T CB 1.164 69.954 68.868 -0.130 0.000 1.028 140 T HN -0.004 nan 8.240 nan 0.000 0.511 141 M N 2.241 121.792 119.600 -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 33.178 32.600 -0.013 0.000 1.421 141 M HN 1.337 nan 8.290 nan 0.000 0.476 142 G N 0.481 109.244 108.800 -0.061 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 -0.927 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 0.710 122.094 121.300 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 0.988 121.397 120.200 0.348 0.000 2.391 144 E HA 0.321 4.671 4.350 0.000 0.000 0.255 144 E C 0.039 176.734 176.600 0.159 0.000 1.187 144 E CA -0.149 56.382 56.400 0.220 0.000 0.941 144 E CB 0.569 30.361 29.700 0.154 0.000 1.010 144 E HN 0.477 nan 8.360 nan 0.000 0.458 145 A N 1.165 124.038 122.820 0.088 0.000 2.407 145 A HA 0.366 4.686 4.320 0.000 0.000 0.248 145 A C 0.220 177.783 177.584 -0.036 0.000 1.082 145 A CA -0.044 52.006 52.037 0.022 0.000 0.785 145 A CB 0.204 19.217 19.000 0.021 0.000 1.020 145 A HN 0.556 nan 8.150 nan 0.000 0.489 146 S N 0.094 115.732 115.700 -0.103 0.000 2.667 146 S HA 0.824 5.294 4.470 0.000 0.000 0.292 146 S C -0.598 173.912 174.600 -0.149 0.000 1.126 146 S CA -0.589 57.522 58.200 -0.148 0.000 0.881 146 S CB 1.766 64.807 63.200 -0.264 0.000 1.132 146 S HN 0.711 nan 8.310 nan 0.000 0.492 147 T N 1.300 115.773 114.554 -0.136 0.000 2.864 147 T HA 0.435 4.785 4.350 0.000 0.000 0.299 147 T C -0.895 173.763 174.700 -0.070 0.000 1.011 147 T CA -0.456 61.586 62.100 -0.097 0.000 0.975 147 T CB 1.097 69.906 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 5.441 125.808 120.500 -0.221 0.000 2.215 149 R HA 0.259 4.599 4.340 0.000 0.000 0.336 149 R C -1.580 174.429 176.300 -0.486 0.000 0.996 149 R CA -0.526 55.270 56.100 -0.506 0.000 0.847 149 R CB -0.342 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 6.255 127.035 121.223 -0.738 0.000 2.331 150 L HA 0.612 4.952 4.340 0.000 0.000 0.275 150 L C -0.579 176.036 176.870 -0.424 0.000 1.022 150 L CA -0.850 53.638 54.840 -0.588 0.000 0.812 150 L CB 1.285 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 0.284 120.404 120.300 -0.300 0.000 2.604 151 Y HA 0.716 5.266 4.550 0.000 0.000 0.331 151 Y C -3.165 172.680 175.900 -0.092 0.000 1.158 151 Y CA -2.531 55.478 58.100 -0.152 0.000 1.056 151 Y CB 1.079 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 0.027 0.000 1.253 152 P CA -0.200 62.839 63.100 -0.102 0.000 0.800 152 P CB 2.009 33.678 31.700 -0.051 0.000 0.961 153 R N 2.094 122.563 120.500 -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 0.059 30.470 30.300 0.185 0.000 1.251 153 R HN 0.417 nan 8.270 nan 0.000 0.450 154 D N 2.936 123.342 120.400 0.009 0.000 2.911 154 D HA -0.152 4.488 4.640 0.000 0.000 0.227 154 D C 0.742 177.038 176.300 -0.008 0.000 1.164 154 D CA 2.908 56.908 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 1.272 nan 8.370 nan 0.000 0.425 155 G N -2.264 106.529 108.800 -0.012 0.000 2.155 155 G HA2 -0.157 3.803 3.960 0.000 0.000 0.257 155 G HA3 -0.157 3.803 3.960 0.000 0.000 0.257 155 G C 0.528 175.419 174.900 -0.015 0.000 0.983 155 G CA 1.128 46.224 45.100 -0.007 0.000 0.676 155 G HN 1.452 nan 8.290 nan 0.000 0.528 156 V N -3.514 116.360 119.914 -0.066 0.000 3.119 156 V HA 0.920 5.040 4.120 0.000 0.000 0.311 156 V C -0.086 175.841 176.094 -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 0.704 nan 8.190 nan 0.000 0.463 157 L N 1.926 122.931 121.223 -0.362 0.000 2.282 157 L HA 0.660 5.000 4.340 0.000 0.000 0.288 157 L C -0.188 176.539 176.870 -0.238 0.000 1.033 157 L CA -0.058 54.546 54.840 -0.393 0.000 0.807 157 L CB 0.734 42.465 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 -0.618 175.624 176.600 -0.598 0.000 0.955 158 K CA -0.906 55.043 56.287 -0.563 0.000 0.817 158 K CB 2.297 34.405 32.500 -0.653 0.000 1.208 158 K HN 0.779 nan 8.250 nan 0.000 0.432 159 G N 1.186 109.808 108.800 -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 -1.579 173.259 174.900 -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 -0.409 119.737 120.200 -0.089 0.000 2.317 160 E HA 0.710 5.060 4.350 0.000 0.000 0.270 160 E C -0.598 175.901 176.600 -0.169 0.000 0.885 160 E CA -0.546 55.786 56.400 -0.112 0.000 0.760 160 E CB 2.766 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 0.552 120.999 120.570 -0.204 0.000 2.686 161 I HA 0.380 4.550 4.170 0.000 0.000 0.295 161 I C -0.832 175.098 176.117 -0.312 0.000 1.114 161 I CA -0.927 60.217 61.300 -0.260 0.000 1.038 161 I CB 2.000 39.783 38.000 -0.362 0.000 1.238 161 I HN 0.467 nan 8.210 nan 0.000 0.420 162 H N 4.624 123.621 119.070 -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 -0.352 55.636 56.048 -0.100 0.000 1.254 162 H CB 0.820 30.540 29.762 -0.069 0.000 1.412 162 H HN 0.356 nan 8.280 nan 0.000 0.488 163 K N 1.589 121.950 120.400 -0.064 0.000 2.168 163 K HA 0.854 5.174 4.320 0.000 0.000 0.239 163 K C -0.795 175.875 176.600 0.117 0.000 0.999 163 K CA -1.095 55.142 56.287 -0.083 0.000 0.900 163 K CB 1.873 34.091 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 0.469 4.789 4.320 0.000 0.000 0.295 164 A C -1.408 176.353 177.584 0.294 0.000 1.045 164 A CA -0.724 51.454 52.037 0.235 0.000 0.703 164 A CB 0.745 19.779 19.000 0.056 0.000 1.271 164 A HN 0.568 nan 8.150 nan 0.000 0.400 165 L N 2.193 123.480 121.223 0.105 0.000 2.312 165 L HA 0.380 4.720 4.340 0.000 0.000 0.281 165 L C 0.357 177.295 176.870 0.114 0.000 1.070 165 L CA -0.507 54.271 54.840 -0.103 0.000 0.805 165 L CB 1.483 43.395 42.059 -0.245 0.000 1.174 165 L HN 0.682 nan 8.230 nan 0.000 0.434 166 K N 3.883 124.312 120.400 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 33.289 32.500 -0.013 0.000 0.984 166 K HN 0.420 nan 8.250 nan 0.000 0.473 167 L N 3.861 125.030 121.223 -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 1.133 43.164 42.059 -0.046 0.000 1.195 167 L HN 0.621 nan 8.230 nan 0.000 0.428 168 K N 1.097 121.465 120.400 -0.053 0.000 2.107 168 K HA -0.187 4.133 4.320 0.000 0.000 0.211 168 K C 0.296 176.875 176.600 -0.035 0.000 1.049 168 K CA 1.680 57.944 56.287 -0.038 0.000 0.927 168 K CB 0.060 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 0.267 176.545 176.300 -0.038 0.000 1.183 169 D CA 0.263 54.243 54.000 -0.032 0.000 0.827 169 D CB 0.578 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 -0.026 108.741 108.800 -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 44.685 45.100 -0.070 0.000 0.765 170 G HN 0.703 nan 8.290 nan 0.000 0.649 171 G N 1.322 110.030 108.800 -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 -0.507 174.223 174.900 -0.283 0.000 1.370 171 G CA 0.239 45.252 45.100 -0.144 0.000 0.856 171 G HN 1.826 nan 8.290 nan 0.000 0.538 172 H N -1.318 117.800 119.070 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 2.144 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 2.674 123.084 120.300 0.183 0.000 2.328 173 Y HA 0.321 4.871 4.550 0.000 0.000 0.333 173 Y C -1.116 174.902 175.900 0.197 0.000 0.958 173 Y CA -0.956 57.242 58.100 0.164 0.000 1.167 173 Y CB 0.252 38.789 38.460 0.128 0.000 1.151 173 Y HN 0.404 nan 8.280 nan 0.000 0.470 174 L N 6.721 127.920 121.223 -0.039 0.000 2.350 174 L HA 0.719 5.059 4.340 0.000 0.000 0.275 174 L C -0.750 175.993 176.870 -0.211 0.000 1.099 174 L CA -1.035 53.761 54.840 -0.075 0.000 0.808 174 L CB 1.099 43.162 42.059 0.007 0.000 1.149 174 L HN 0.356 nan 8.230 nan 0.000 0.442 175 V N 1.280 121.138 119.914 -0.095 0.000 2.733 175 V HA 0.317 4.437 4.120 0.000 0.000 0.306 175 V C -0.572 175.528 176.094 0.010 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 0.760 nan 8.190 nan 0.000 0.424 176 E N 3.035 123.217 120.200 -0.030 0.000 2.156 176 E HA 0.537 4.887 4.350 0.000 0.000 0.279 176 E C -1.749 174.899 176.600 0.080 0.000 0.965 176 E CA -0.548 55.859 56.400 0.013 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 -0.764 57.084 58.000 -0.252 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 55.612 56.287 -0.110 0.000 0.834 178 K CB 1.972 34.409 32.500 -0.105 0.000 1.112 178 K HN 0.532 nan 8.250 nan 0.000 0.427 179 S N 2.363 117.936 115.700 -0.213 0.000 2.568 179 S HA 0.633 5.103 4.470 0.000 0.000 0.293 179 S C -0.608 173.654 174.600 -0.564 0.000 1.089 179 S CA -0.891 57.077 58.200 -0.387 0.000 0.945 179 S CB 1.202 64.092 63.200 -0.517 0.000 1.077 179 S HN 0.392 nan 8.310 nan 0.000 0.485 180 I N 1.752 121.951 120.570 -0.618 0.000 2.447 180 I HA 0.372 4.542 4.170 0.000 0.000 0.287 180 I C -1.532 174.271 176.117 -0.524 0.000 1.023 180 I CA -0.461 60.546 61.300 -0.489 0.000 1.083 180 I CB 0.931 38.806 38.000 -0.208 0.000 1.245 180 I HN 0.574 nan 8.210 nan 0.000 0.434 181 Y N 6.255 126.567 120.300 0.020 0.000 2.342 181 Y HA 0.694 5.244 4.550 0.000 0.000 0.338 181 Y C -0.213 175.807 175.900 0.201 0.000 0.965 181 Y CA -0.808 57.372 58.100 0.134 0.000 1.159 181 Y CB 1.353 39.821 38.460 0.014 0.000 1.157 181 Y HN 0.409 nan 8.280 nan 0.000 0.486 182 M N 3.494 123.326 119.600 0.387 0.000 2.046 182 M HA 0.550 5.030 4.480 0.000 0.000 0.309 182 M C -0.181 176.256 176.300 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 0.135 52.073 52.037 -0.165 0.000 0.758 183 A CB 0.264 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 0.399 120.760 120.400 -0.066 0.000 2.365 184 K HA -0.052 4.268 4.320 0.000 0.000 0.199 184 K C 0.665 177.239 176.600 -0.044 0.000 1.045 184 K CA 1.445 57.707 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 0.284 120.641 120.400 -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 1.758 34.228 32.500 -0.051 0.000 1.265 185 K HN -0.343 nan 8.250 nan 0.000 0.432 186 P HA -0.008 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 -0.391 62.707 63.100 -0.003 0.000 0.763 186 P CB 0.863 32.569 31.700 0.010 0.000 0.810 187 V N 0.530 120.440 119.914 -0.008 0.000 3.188 187 V HA 0.548 4.668 4.120 0.000 0.000 0.305 187 V C -0.734 175.408 176.094 0.079 0.000 1.232 187 V CA -1.406 60.879 62.300 -0.026 0.000 1.043 187 V CB 1.943 33.666 31.823 -0.167 0.000 1.068 187 V HN 0.369 nan 8.190 nan 0.000 0.439 188 Q N 1.815 121.647 119.800 0.053 0.000 2.289 188 Q HA 0.443 4.783 4.340 0.000 0.000 0.273 188 Q C -0.919 175.167 176.000 0.144 0.000 1.029 188 Q CA 0.403 56.248 55.803 0.070 0.000 0.896 188 Q CB 0.538 29.287 28.738 0.018 0.000 1.182 188 Q HN 0.791 nan 8.270 nan 0.000 0.385 189 L N 7.109 128.375 121.223 0.072 0.000 2.399 189 L HA 0.568 4.908 4.340 0.000 0.000 0.266 189 L C -1.800 175.015 176.870 -0.091 0.000 1.114 189 L CA -2.031 52.770 54.840 -0.064 0.000 0.804 189 L CB 1.040 43.019 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 -0.331 0.000 1.297 191 G N -1.458 107.347 108.800 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 -0.506 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 0.426 4.976 4.550 0.000 0.000 0.339 192 Y C 0.043 176.048 175.900 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 2.841 122.933 120.300 -0.347 0.000 2.829 193 Y HA 0.716 5.266 4.550 0.000 0.000 0.322 193 Y C -2.175 173.312 175.900 -0.689 0.000 1.357 193 Y CA -1.887 56.040 58.100 -0.289 0.000 1.081 193 Y CB 1.315 39.687 38.460 -0.146 0.000 1.339 193 Y HN 0.310 nan 8.280 nan 0.000 0.469 194 Y N 0.055 120.180 120.300 -0.292 0.000 2.545 194 Y HA 0.680 5.230 4.550 0.000 0.000 0.348 194 Y C -1.072 174.592 175.900 -0.394 0.000 1.002 194 Y CA -1.286 56.594 58.100 -0.367 0.000 1.039 194 Y CB 2.620 40.988 38.460 -0.153 0.000 1.271 194 Y HN 0.498 nan 8.280 nan 0.000 0.467 195 V N 2.936 122.721 119.914 -0.215 0.000 2.482 195 V HA 0.279 4.399 4.120 0.000 0.000 0.295 195 V C -1.115 174.882 176.094 -0.162 0.000 1.026 195 V CA -0.957 61.208 62.300 -0.225 0.000 0.856 195 V CB 1.482 33.111 31.823 -0.324 0.000 1.001 195 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 -0.113 176.099 176.300 -0.146 0.000 1.113 196 D CA 0.198 54.121 54.000 -0.128 0.000 0.871 196 D CB 1.825 42.564 40.800 -0.102 0.000 1.167 196 D HN 0.556 nan 8.370 nan 0.000 0.447 197 S N 1.690 117.299 115.700 -0.150 0.000 2.599 197 S HA 0.634 5.104 4.470 0.000 0.000 0.287 197 S C -0.383 174.153 174.600 -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 1.799 122.153 120.400 -0.077 0.000 2.731 198 K HA 0.414 4.734 4.320 0.000 0.000 0.257 198 K C -1.975 174.638 176.600 0.022 0.000 1.032 198 K CA -0.304 55.985 56.287 0.003 0.000 0.983 198 K CB 0.944 33.479 32.500 0.058 0.000 1.248 198 K HN 0.703 nan 8.250 nan 0.000 0.484 199 L N 3.506 124.766 121.223 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 1.159 43.272 42.059 0.090 0.000 1.231 199 L HN 0.602 nan 8.230 nan 0.000 0.423 200 D N 5.382 125.953 120.400 0.285 0.000 2.649 200 D HA 0.360 5.000 4.640 0.000 0.000 0.249 200 D C -0.414 176.073 176.300 0.313 0.000 1.112 200 D CA -0.226 53.956 54.000 0.304 0.000 0.850 200 D CB 2.611 43.603 40.800 0.321 0.000 1.399 200 D HN 0.239 nan 8.370 nan 0.000 0.503 201 I N 2.478 123.228 120.570 0.299 0.000 2.421 201 I HA 0.015 4.185 4.170 0.000 0.000 0.291 201 I C 1.997 178.247 176.117 0.221 0.000 1.089 201 I CA 0.181 61.651 61.300 0.284 0.000 1.354 201 I CB 0.208 38.383 38.000 0.292 0.000 1.413 201 I HN 0.407 nan 8.210 nan 0.000 0.513 202 T N 1.454 116.120 114.554 0.186 0.000 3.014 202 T HA 0.091 4.441 4.350 0.000 0.000 0.263 202 T C 0.678 175.420 174.700 0.071 0.000 1.078 202 T CA 0.528 62.703 62.100 0.126 0.000 1.135 202 T CB 0.142 69.079 68.868 0.115 0.000 0.895 202 T HN 0.635 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 -0.058 0.000 1.131 203 S CA -0.933 57.246 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 -0.634 118.279 119.070 -0.262 0.000 3.037 204 H HA 0.678 5.234 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 0.426 118.906 118.700 -0.367 0.000 2.285 205 N HA -0.030 4.710 4.740 0.000 0.000 0.262 205 N C 0.860 176.190 175.510 -0.300 0.000 1.299 205 N CA -0.159 52.702 53.050 -0.316 0.000 0.930 205 N CB 0.383 38.750 38.487 -0.201 0.000 1.157 205 N HN 0.858 nan 8.380 nan 0.000 0.532 206 E N -0.706 119.374 120.200 -0.199 0.000 2.051 206 E HA -0.204 4.146 4.350 0.000 0.000 0.192 206 E C -0.100 176.477 176.600 -0.038 0.000 0.991 206 E CA 1.556 57.891 56.400 -0.109 0.000 0.799 206 E CB -0.259 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 -1.584 118.794 120.400 -0.038 0.000 2.460 207 D HA -0.077 4.563 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 -0.595 53.429 54.000 0.039 0.000 0.827 207 D CB -0.998 39.809 40.800 0.013 0.000 0.973 207 D HN 0.087 nan 8.370 nan 0.000 0.496 208 Y N 0.201 120.469 120.300 -0.054 0.000 3.225 208 Y HA -0.288 4.262 4.550 0.000 0.000 0.211 208 Y C 1.349 177.132 175.900 -0.194 0.000 1.223 208 Y CA 1.064 59.052 58.100 -0.187 0.000 1.284 208 Y CB -2.556 35.778 38.460 -0.210 0.000 1.367 208 Y HN 0.318 nan 8.280 nan 0.000 0.566 209 T N -3.446 111.055 114.554 -0.088 0.000 3.040 209 T HA 0.469 4.819 4.350 0.000 0.000 0.250 209 T C 0.385 175.031 174.700 -0.089 0.000 1.058 209 T CA 0.128 62.204 62.100 -0.039 0.000 0.988 209 T CB 0.780 69.643 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 -0.292 0.000 1.134 210 I CA -1.088 60.098 61.300 -0.190 0.000 1.052 210 I CB 2.537 40.457 38.000 -0.133 0.000 1.237 210 I HN -0.092 nan 8.210 nan 0.000 0.435 211 V N 4.700 124.411 119.914 -0.339 0.000 3.049 211 V HA 0.518 4.638 4.120 0.000 0.000 0.309 211 V C -0.748 175.246 176.094 -0.166 0.000 1.148 211 V CA -0.731 61.345 62.300 -0.373 0.000 0.990 211 V CB 2.701 33.960 31.823 -0.941 0.000 1.039 211 V HN 0.640 nan 8.190 nan 0.000 0.430 212 E N 1.721 121.879 120.200 -0.069 0.000 2.256 212 E HA 0.616 4.966 4.350 0.000 0.000 0.268 212 E C -1.423 175.255 176.600 0.130 0.000 0.877 212 E CA -0.660 55.759 56.400 0.031 0.000 0.757 212 E CB 2.541 32.251 29.700 0.017 0.000 1.183 212 E HN 0.711 nan 8.360 nan 0.000 0.418 213 Q N 1.713 121.635 119.800 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 -1.088 54.884 55.803 0.283 0.000 0.814 213 Q CB 2.682 31.639 28.738 0.364 0.000 1.379 213 Q HN 0.552 nan 8.270 nan 0.000 0.436 214 Y N 0.468 120.874 120.300 0.176 0.000 2.361 214 Y HA 0.398 4.948 4.550 0.000 0.000 0.337 214 Y C -1.336 174.661 175.900 0.161 0.000 0.965 214 Y CA -0.535 57.658 58.100 0.155 0.000 1.091 214 Y CB 1.766 40.303 38.460 0.128 0.000 1.182 214 Y HN 0.700 nan 8.280 nan 0.000 0.450 215 E N 6.818 126.586 120.200 -0.720 0.000 2.234 215 E HA 0.361 4.711 4.350 0.000 0.000 0.266 215 E C -1.553 174.594 176.600 -0.756 0.000 0.877 215 E CA -1.125 54.933 56.400 -0.570 0.000 0.758 215 E CB 1.415 30.988 29.700 -0.213 0.000 1.170 215 E HN 0.838 nan 8.360 nan 0.000 0.415 216 R N 3.044 123.266 120.500 -0.464 0.000 2.310 216 R HA 0.350 4.690 4.340 0.000 0.000 0.324 216 R C -1.450 174.727 176.300 -0.204 0.000 0.955 216 R CA -0.190 55.754 56.100 -0.260 0.000 0.830 216 R CB 1.711 32.028 30.300 0.029 0.000 1.154 216 R HN 0.445 nan 8.270 nan 0.000 0.458 217 T N 3.227 117.641 114.554 -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 -0.179 176.292 176.600 -0.216 0.000 0.881 218 E CA -1.231 55.042 56.400 -0.212 0.000 0.754 218 E CB 1.953 31.570 29.700 -0.137 0.000 1.201 218 E HN 0.731 nan 8.360 nan 0.000 0.425 219 G N 2.104 110.715 108.800 -0.315 0.000 2.467 219 G HA2 0.540 4.500 3.960 0.000 0.000 0.257 219 G HA3 0.540 4.500 3.960 0.000 0.000 0.257 219 G C -0.196 174.700 174.900 -0.007 0.000 1.227 219 G CA -0.090 44.922 45.100 -0.147 0.000 0.835 219 G HN 0.605 nan 8.290 nan 0.000 0.556 220 R N 0.056 120.628 120.500 0.119 0.000 2.789 220 R HA 0.297 4.637 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 0.689 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 0.106 119.336 119.070 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 55.913 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 1.840 121.178 119.070 0.446 0.000 2.928 222 H HA -0.095 4.461 4.556 0.000 0.000 0.338 222 H C 0.752 176.165 175.328 0.142 0.000 1.047 222 H CA -0.359 55.797 56.048 0.181 0.000 1.435 222 H CB 0.847 30.743 29.762 0.224 0.000 1.428 222 H HN 0.322 nan 8.280 nan 0.000 0.590 223 L N 5.040 126.136 121.223 -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 1.533 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 0.348 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 0.279 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