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 2e9u_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRAVDCPEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.534 177.584 -0.084 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 2 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 3 V N 1.886 121.749 119.914 -0.084 0.000 2.583 3 V HA 0.393 4.549 4.120 0.061 0.000 0.287 3 V C -2.027 173.974 176.094 -0.155 0.000 1.051 3 V CA -0.851 61.389 62.300 -0.101 0.000 1.010 3 V CB 0.814 32.595 31.823 -0.070 0.000 0.988 3 V HN 0.745 nan 8.190 nan 0.000 0.478 4 P HA 0.347 nan 4.420 nan 0.000 0.272 4 P C -0.011 177.034 177.300 -0.424 0.000 1.223 4 P CA -0.084 62.705 63.100 -0.517 0.000 0.784 4 P CB 0.141 31.331 31.700 -0.850 0.000 0.923 5 F N -1.443 118.461 119.950 -0.077 0.000 2.778 5 F HA -0.238 4.325 4.527 0.061 0.000 0.399 5 F C 1.408 177.113 175.800 -0.157 0.000 0.604 5 F CA 1.048 58.988 58.000 -0.100 0.000 1.106 5 F CB -2.863 36.080 39.000 -0.095 0.000 1.643 5 F HN 0.180 nan 8.300 nan 0.000 0.290 6 V N -1.835 118.056 119.914 -0.038 0.000 3.440 6 V HA -0.017 4.139 4.120 0.061 0.000 0.274 6 V C 1.502 177.480 176.094 -0.193 0.000 1.207 6 V CA 2.003 64.216 62.300 -0.146 0.000 1.183 6 V CB -0.228 31.522 31.823 -0.121 0.000 0.837 6 V HN 0.460 nan 8.190 nan 0.000 0.532 7 E N 0.163 120.297 120.200 -0.111 0.000 2.526 7 E HA 0.202 4.589 4.350 0.061 0.000 0.208 7 E C -0.333 176.274 176.600 0.012 0.000 0.997 7 E CA 0.009 56.396 56.400 -0.022 0.000 0.961 7 E CB 0.443 30.153 29.700 0.018 0.000 1.030 7 E HN 0.730 nan 8.360 nan 0.000 0.483 8 D N 0.461 120.791 120.400 -0.116 0.000 2.233 8 D HA 0.212 4.888 4.640 0.061 0.000 0.240 8 D C -0.470 175.715 176.300 -0.192 0.000 1.074 8 D CA -0.180 53.804 54.000 -0.027 0.000 0.838 8 D CB 0.722 41.527 40.800 0.008 0.000 1.124 8 D HN -0.101 nan 8.370 nan 0.000 0.475 9 W N 1.202 122.536 121.300 0.057 0.000 2.632 9 W HA 0.274 4.971 4.660 0.062 0.000 0.328 9 W C -0.098 176.443 176.519 0.036 0.000 1.044 9 W CA -0.740 56.641 57.345 0.059 0.000 1.225 9 W CB 1.198 30.738 29.460 0.132 0.000 1.396 9 W HN 0.044 nan 8.180 nan 0.000 0.499 10 D N 1.960 122.479 120.400 0.200 0.000 2.175 10 D HA 0.367 5.044 4.640 0.061 0.000 0.248 10 D C -0.784 175.580 176.300 0.107 0.000 1.047 10 D CA -0.599 53.469 54.000 0.113 0.000 0.883 10 D CB 1.725 42.552 40.800 0.044 0.000 1.180 10 D HN 0.026 nan 8.370 nan 0.000 0.438 11 L N 2.627 123.895 121.223 0.075 0.000 2.282 11 L HA 0.119 4.496 4.340 0.061 0.000 0.287 11 L C 1.329 178.213 176.870 0.024 0.000 1.075 11 L CA -0.071 54.797 54.840 0.047 0.000 0.839 11 L CB 1.008 43.094 42.059 0.045 0.000 1.219 11 L HN 0.273 nan 8.230 nan 0.000 0.434 12 V N 2.465 122.384 119.914 0.008 0.000 2.346 12 V HA -0.052 4.105 4.120 0.061 0.000 0.244 12 V C 0.674 176.769 176.094 0.001 0.000 1.037 12 V CA 1.249 63.547 62.300 -0.003 0.000 1.029 12 V CB -0.471 31.338 31.823 -0.023 0.000 0.663 12 V HN 0.974 nan 8.190 nan 0.000 0.454 13 Q N -1.962 117.837 119.800 -0.001 0.000 2.594 13 Q HA 0.302 4.678 4.340 0.061 0.000 0.278 13 Q C -0.762 175.248 176.000 0.016 0.000 0.961 13 Q CA -0.526 55.283 55.803 0.010 0.000 0.844 13 Q CB 1.483 30.232 28.738 0.018 0.000 1.475 13 Q HN 0.015 nan 8.270 nan 0.000 0.389 14 T N 1.830 116.396 114.554 0.019 0.000 2.779 14 T HA 0.299 4.685 4.350 0.061 0.000 0.296 14 T C 0.676 175.402 174.700 0.043 0.000 0.938 14 T CA -0.188 61.926 62.100 0.024 0.000 1.119 14 T CB 0.041 68.916 68.868 0.011 0.000 0.891 14 T HN 0.583 nan 8.240 nan 0.000 0.526 15 L N 4.383 125.644 121.223 0.064 0.000 2.102 15 L HA 0.379 4.756 4.340 0.061 0.000 0.202 15 L C 1.553 178.469 176.870 0.076 0.000 1.076 15 L CA 0.420 55.314 54.840 0.090 0.000 0.761 15 L CB -0.351 41.787 42.059 0.131 0.000 0.921 15 L HN 0.732 nan 8.230 nan 0.000 0.444 16 G N -0.629 108.222 108.800 0.084 0.000 2.727 16 G HA2 0.604 4.601 3.960 0.061 0.000 0.289 16 G HA3 0.604 4.601 3.960 0.061 0.000 0.289 16 G C -1.747 173.211 174.900 0.097 0.000 1.418 16 G CA -0.283 44.871 45.100 0.091 0.000 0.818 16 G HN 0.141 nan 8.290 nan 0.000 0.486 17 E N -1.837 118.406 120.200 0.072 0.000 2.422 17 E HA 0.695 5.082 4.350 0.061 0.000 0.280 17 E C -0.242 176.200 176.600 -0.262 0.000 1.091 17 E CA -0.636 55.678 56.400 -0.145 0.000 0.849 17 E CB 1.443 31.052 29.700 -0.150 0.000 1.353 17 E HN 1.755 nan 8.360 nan 0.000 0.449 18 G N -0.319 108.089 108.800 -0.654 0.000 2.392 18 G HA2 0.419 4.415 3.960 0.061 0.000 0.260 18 G HA3 0.419 4.415 3.960 0.061 0.000 0.260 18 G C 0.244 174.872 174.900 -0.454 0.000 1.226 18 G CA 0.096 44.948 45.100 -0.413 0.000 0.913 18 G HN 0.743 nan 8.290 nan 0.000 0.483 19 A N -0.783 121.931 122.820 -0.176 0.000 1.940 19 A HA 0.102 4.458 4.320 0.061 0.000 0.219 19 A C 2.183 179.711 177.584 -0.094 0.000 1.176 19 A CA 2.742 54.727 52.037 -0.087 0.000 0.631 19 A CB -1.104 17.907 19.000 0.019 0.000 0.814 19 A HN 1.397 nan 8.150 nan 0.000 0.446 20 Y N -2.031 118.248 120.300 -0.035 0.000 2.200 20 Y HA 0.318 4.901 4.550 0.055 0.000 0.290 20 Y C 1.576 177.449 175.900 -0.045 0.000 1.137 20 Y CA 0.669 58.746 58.100 -0.037 0.000 1.163 20 Y CB -0.889 37.550 38.460 -0.035 0.000 0.988 20 Y HN 0.449 nan 8.280 nan 0.000 0.518 21 G N 0.168 108.525 108.800 -0.737 0.000 1.876 21 G HA2 0.140 4.137 3.960 0.061 0.000 0.059 21 G HA3 0.140 4.137 3.960 0.061 0.000 0.059 21 G C -1.138 173.440 174.900 -0.538 0.000 0.755 21 G CA -0.192 44.647 45.100 -0.435 0.000 1.092 21 G HN 0.614 nan 8.290 nan 0.000 0.322 22 E N -0.982 119.077 120.200 -0.235 0.000 2.392 22 E HA 0.634 5.020 4.350 0.061 0.000 0.279 22 E C -1.794 174.883 176.600 0.128 0.000 0.964 22 E CA -1.001 55.350 56.400 -0.082 0.000 0.777 22 E CB 2.624 32.277 29.700 -0.079 0.000 1.249 22 E HN 0.540 nan 8.360 nan 0.000 0.449 23 V N 2.363 122.369 119.914 0.154 0.000 2.350 23 V HA 0.271 4.428 4.120 0.061 0.000 0.285 23 V C -0.502 175.628 176.094 0.060 0.000 1.014 23 V CA -0.737 61.639 62.300 0.126 0.000 0.831 23 V CB 1.192 33.108 31.823 0.155 0.000 1.000 23 V HN 0.583 nan 8.190 nan 0.000 0.433 24 Q N 2.946 122.757 119.800 0.017 0.000 2.226 24 Q HA 0.563 4.940 4.340 0.061 0.000 0.256 24 Q C -0.683 175.311 176.000 -0.010 0.000 0.962 24 Q CA -0.952 54.853 55.803 0.004 0.000 0.887 24 Q CB 2.900 31.632 28.738 -0.010 0.000 1.282 24 Q HN 0.613 nan 8.270 nan 0.000 0.449 25 L N 1.030 122.242 121.223 -0.018 0.000 2.276 25 L HA 0.629 5.006 4.340 0.061 0.000 0.286 25 L C -1.099 175.730 176.870 -0.068 0.000 1.061 25 L CA -0.099 54.691 54.840 -0.082 0.000 0.807 25 L CB 0.940 42.916 42.059 -0.137 0.000 1.177 25 L HN 0.652 nan 8.230 nan 0.000 0.429 26 A N 5.156 127.940 122.820 -0.060 0.000 2.355 26 A HA 0.804 5.161 4.320 0.061 0.000 0.317 26 A C -1.285 176.404 177.584 0.175 0.000 1.094 26 A CA -0.566 51.513 52.037 0.070 0.000 0.764 26 A CB 1.516 20.559 19.000 0.072 0.000 1.230 26 A HN 0.548 nan 8.150 nan 0.000 0.448 27 V N 2.332 122.370 119.914 0.206 0.000 2.604 27 V HA 0.294 4.450 4.120 0.061 0.000 0.305 27 V C 0.140 176.305 176.094 0.118 0.000 1.043 27 V CA -0.917 61.480 62.300 0.162 0.000 0.888 27 V CB 1.832 33.671 31.823 0.028 0.000 0.995 27 V HN 0.988 nan 8.190 nan 0.000 0.429 28 N N 2.558 121.197 118.700 -0.103 0.000 2.492 28 N HA 0.097 4.874 4.740 0.061 0.000 0.262 28 N C 1.228 176.547 175.510 -0.319 0.000 1.202 28 N CA 0.096 52.795 53.050 -0.585 0.000 0.926 28 N CB 0.725 38.690 38.487 -0.869 0.000 1.078 28 N HN 0.656 nan 8.380 nan 0.000 0.454 29 R N 2.560 122.869 120.500 -0.317 0.000 2.081 29 R HA -0.112 4.265 4.340 0.061 0.000 0.235 29 R C 0.801 177.005 176.300 -0.160 0.000 1.131 29 R CA 1.642 57.628 56.100 -0.190 0.000 0.960 29 R CB -0.087 30.113 30.300 -0.167 0.000 0.856 29 R HN 0.515 nan 8.270 nan 0.000 0.436 30 V N -0.241 119.568 119.914 -0.175 0.000 2.403 30 V HA -0.110 4.046 4.120 0.061 0.000 0.239 30 V C 2.317 178.342 176.094 -0.115 0.000 1.041 30 V CA 1.892 64.128 62.300 -0.106 0.000 1.051 30 V CB -0.106 31.677 31.823 -0.066 0.000 0.704 30 V HN 0.616 nan 8.190 nan 0.000 0.472 31 T N -2.599 111.856 114.554 -0.165 0.000 3.088 31 T HA -0.007 4.380 4.350 0.061 0.000 0.259 31 T C 0.843 175.482 174.700 -0.101 0.000 1.122 31 T CA 0.811 62.837 62.100 -0.124 0.000 1.095 31 T CB -0.239 68.548 68.868 -0.135 0.000 0.930 31 T HN 0.604 nan 8.240 nan 0.000 0.508 32 E N 0.526 120.648 120.200 -0.130 0.000 2.971 32 E HA -0.198 4.188 4.350 0.061 0.000 0.278 32 E C -0.039 176.542 176.600 -0.031 0.000 1.009 32 E CA 0.571 56.925 56.400 -0.076 0.000 0.862 32 E CB -1.539 28.135 29.700 -0.043 0.000 1.436 32 E HN 0.844 nan 8.360 nan 0.000 0.434 33 E N 0.379 120.552 120.200 -0.044 0.000 2.360 33 E HA 0.351 4.738 4.350 0.061 0.000 0.269 33 E C -0.343 176.364 176.600 0.179 0.000 1.022 33 E CA 0.355 56.794 56.400 0.065 0.000 0.887 33 E CB 0.662 30.406 29.700 0.074 0.000 0.990 33 E HN 0.271 nan 8.360 nan 0.000 0.426 34 A N 3.812 126.726 122.820 0.156 0.000 2.305 34 A HA 0.586 4.942 4.320 0.061 0.000 0.322 34 A C -0.683 176.991 177.584 0.150 0.000 1.187 34 A CA -0.505 51.586 52.037 0.089 0.000 0.825 34 A CB 0.976 19.921 19.000 -0.091 0.000 1.164 34 A HN 0.532 nan 8.150 nan 0.000 0.498 35 V N -1.458 118.506 119.914 0.083 0.000 3.147 35 V HA 0.924 5.080 4.120 0.061 0.000 0.306 35 V C -0.136 175.995 176.094 0.061 0.000 1.209 35 V CA -0.536 61.842 62.300 0.131 0.000 1.023 35 V CB 1.252 33.057 31.823 -0.030 0.000 1.059 35 V HN 1.792 nan 8.190 nan 0.000 0.435 36 A N 1.947 124.864 122.820 0.162 0.000 2.290 36 A HA 0.837 5.194 4.320 0.061 0.000 0.310 36 A C -0.442 177.116 177.584 -0.042 0.000 1.202 36 A CA -0.614 51.480 52.037 0.095 0.000 0.837 36 A CB 1.137 20.253 19.000 0.192 0.000 1.139 36 A HN 1.475 nan 8.150 nan 0.000 0.509 37 V N 3.243 123.079 119.914 -0.130 0.000 2.384 37 V HA 0.320 4.477 4.120 0.061 0.000 0.287 37 V C 0.238 176.254 176.094 -0.131 0.000 1.020 37 V CA -0.640 61.493 62.300 -0.277 0.000 0.850 37 V CB 1.406 32.986 31.823 -0.405 0.000 0.987 37 V HN 0.905 nan 8.190 nan 0.000 0.436 38 K N 5.496 125.836 120.400 -0.100 0.000 2.262 38 K HA 0.441 4.797 4.320 0.061 0.000 0.282 38 K C -0.827 175.735 176.600 -0.064 0.000 1.066 38 K CA -0.602 55.671 56.287 -0.025 0.000 0.901 38 K CB 0.596 33.092 32.500 -0.007 0.000 1.089 38 K HN 0.482 nan 8.250 nan 0.000 0.476 39 I N 5.908 126.447 120.570 -0.051 0.000 2.291 39 I HA 0.142 4.348 4.170 0.061 0.000 0.290 39 I C -0.290 175.790 176.117 -0.062 0.000 1.050 39 I CA -0.559 60.640 61.300 -0.167 0.000 1.245 39 I CB 0.863 38.751 38.000 -0.186 0.000 1.405 39 I HN 0.321 nan 8.210 nan 0.000 0.478 40 V N 6.937 126.799 119.914 -0.087 0.000 2.409 40 V HA 0.378 4.534 4.120 0.061 0.000 0.291 40 V C -0.363 175.696 176.094 -0.058 0.000 1.020 40 V CA -0.516 61.776 62.300 -0.014 0.000 0.848 40 V CB 1.919 33.761 31.823 0.031 0.000 0.990 40 V HN 0.666 nan 8.190 nan 0.000 0.430 41 D N 6.524 126.898 120.400 -0.045 0.000 2.339 41 D HA 0.224 4.900 4.640 0.061 0.000 0.241 41 D C 0.795 177.085 176.300 -0.017 0.000 1.183 41 D CA -0.280 53.695 54.000 -0.041 0.000 0.859 41 D CB 1.276 42.051 40.800 -0.042 0.000 1.067 41 D HN 0.656 nan 8.370 nan 0.000 0.484 42 M N 3.866 123.460 119.600 -0.009 0.000 2.814 42 M HA -0.055 4.462 4.480 0.061 0.000 0.203 42 M C 0.713 177.014 176.300 0.001 0.000 1.193 42 M CA 0.187 55.487 55.300 0.001 0.000 1.040 42 M CB -0.572 32.034 32.600 0.010 0.000 1.796 42 M HN 0.153 nan 8.290 nan 0.000 0.454 43 K N 1.603 122.001 120.400 -0.004 0.000 2.489 43 K HA 0.194 4.551 4.320 0.061 0.000 0.278 43 K C 0.139 176.738 176.600 -0.002 0.000 1.000 43 K CA -0.352 55.933 56.287 -0.003 0.000 1.012 43 K CB 0.843 33.337 32.500 -0.009 0.000 0.903 43 K HN 0.333 nan 8.250 nan 0.000 0.485 44 R N 0.436 120.935 120.500 -0.000 0.000 1.041 44 R HA -0.228 4.148 4.340 0.061 0.000 0.426 44 R C -1.718 174.582 176.300 0.000 0.000 1.363 44 R CA 0.641 56.741 56.100 -0.001 0.000 1.277 44 R CB -0.835 29.463 30.300 -0.003 0.000 3.597 44 R HN 1.014 nan 8.270 nan 0.000 0.505 45 A N 3.844 126.665 122.820 0.001 0.000 2.431 45 A HA 0.611 4.968 4.320 0.061 0.000 0.318 45 A C 0.288 177.871 177.584 -0.001 0.000 1.330 45 A CA 0.202 52.240 52.037 0.000 0.000 0.804 45 A CB 1.643 20.644 19.000 0.002 0.000 1.135 45 A HN 1.106 nan 8.150 nan 0.000 0.483 46 V N 1.950 121.862 119.914 -0.003 0.000 3.547 46 V HA 0.112 4.269 4.120 0.061 0.000 0.259 46 V C -1.205 174.886 176.094 -0.005 0.000 1.814 46 V CA 0.889 63.187 62.300 -0.004 0.000 1.077 46 V CB 0.329 32.150 31.823 -0.004 0.000 0.964 46 V HN 0.874 nan 8.190 nan 0.000 0.334 47 D N -0.631 119.766 120.400 -0.004 0.000 2.968 47 D HA 0.344 5.021 4.640 0.061 0.000 0.301 47 D C 0.006 176.304 176.300 -0.003 0.000 1.226 47 D CA 0.617 54.614 54.000 -0.004 0.000 0.746 47 D CB 0.458 41.256 40.800 -0.003 0.000 1.278 47 D HN 0.232 nan 8.370 nan 0.000 0.544 48 C N 0.267 119.564 119.300 -0.005 0.000 4.191 48 C HA 0.227 4.724 4.460 0.061 0.000 0.461 48 C C -1.273 173.711 174.990 -0.009 0.000 1.038 48 C CA 0.309 59.325 59.018 -0.004 0.000 2.329 48 C CB -0.056 27.683 27.740 -0.001 0.000 2.959 48 C HN 0.196 nan 8.230 nan 0.000 0.392 49 P HA -0.091 nan 4.420 nan 0.000 0.218 49 P C 0.670 177.960 177.300 -0.018 0.000 1.146 49 P CA 1.957 65.051 63.100 -0.010 0.000 0.820 49 P CB 0.027 31.723 31.700 -0.007 0.000 0.778 50 E N -1.735 118.453 120.200 -0.019 0.000 2.162 50 E HA 0.006 4.392 4.350 0.061 0.000 0.193 50 E C 1.616 178.200 176.600 -0.027 0.000 0.953 50 E CA 0.480 56.865 56.400 -0.025 0.000 0.849 50 E CB -0.765 28.922 29.700 -0.023 0.000 0.810 50 E HN 0.307 nan 8.360 nan 0.000 0.470 51 N N 0.885 119.572 118.700 -0.020 0.000 1.997 51 N HA -0.200 4.577 4.740 0.061 0.000 0.198 51 N C 1.752 177.248 175.510 -0.024 0.000 1.070 51 N CA 1.283 54.322 53.050 -0.018 0.000 0.864 51 N CB -0.270 38.212 38.487 -0.009 0.000 1.066 51 N HN 0.020 nan 8.380 nan 0.000 0.425 52 I N 1.614 122.171 120.570 -0.021 0.000 2.335 52 I HA -0.223 3.984 4.170 0.061 0.000 0.251 52 I C 1.661 177.745 176.117 -0.054 0.000 1.129 52 I CA 1.545 62.828 61.300 -0.027 0.000 1.402 52 I CB -0.168 37.820 38.000 -0.019 0.000 1.069 52 I HN 0.070 nan 8.210 nan 0.000 0.424 53 K N 0.406 120.771 120.400 -0.058 0.000 2.217 53 K HA -0.154 4.203 4.320 0.061 0.000 0.202 53 K C 2.094 178.649 176.600 -0.075 0.000 1.051 53 K CA 0.982 57.222 56.287 -0.078 0.000 0.952 53 K CB -0.294 32.172 32.500 -0.058 0.000 0.736 53 K HN 0.444 nan 8.250 nan 0.000 0.453 54 K N 1.491 121.855 120.400 -0.059 0.000 2.044 54 K HA -0.129 4.227 4.320 0.061 0.000 0.204 54 K C 2.015 178.574 176.600 -0.068 0.000 1.049 54 K CA 1.176 57.428 56.287 -0.059 0.000 0.945 54 K CB 0.077 32.551 32.500 -0.043 0.000 0.724 54 K HN 0.095 nan 8.250 nan 0.000 0.440 55 E N 0.760 120.929 120.200 -0.052 0.000 2.118 55 E HA -0.210 4.177 4.350 0.061 0.000 0.195 55 E C 1.903 178.433 176.600 -0.116 0.000 0.992 55 E CA 1.405 57.780 56.400 -0.042 0.000 0.804 55 E CB -0.074 29.619 29.700 -0.011 0.000 0.741 55 E HN 0.381 nan 8.360 nan 0.000 0.458 56 I N 0.454 120.947 120.570 -0.129 0.000 2.252 56 I HA -0.286 3.920 4.170 0.061 0.000 0.245 56 I C 2.780 178.717 176.117 -0.300 0.000 1.102 56 I CA 0.643 61.816 61.300 -0.212 0.000 1.385 56 I CB -0.371 37.543 38.000 -0.144 0.000 1.064 56 I HN 0.405 nan 8.210 nan 0.000 0.414 57 C N 1.372 120.565 119.300 -0.179 0.000 2.432 57 C HA -0.161 4.335 4.460 0.061 0.000 0.277 57 C C 2.747 177.624 174.990 -0.188 0.000 1.249 57 C CA 0.904 59.833 59.018 -0.147 0.000 1.725 57 C CB -0.822 26.862 27.740 -0.093 0.000 2.028 57 C HN 0.393 nan 8.230 nan 0.000 0.477 58 I N 0.963 121.420 120.570 -0.188 0.000 2.315 58 I HA -0.157 4.049 4.170 0.061 0.000 0.248 58 I C 2.359 178.269 176.117 -0.345 0.000 1.117 58 I CA 1.322 62.499 61.300 -0.205 0.000 1.404 58 I CB -0.719 37.200 38.000 -0.135 0.000 1.071 58 I HN 0.467 nan 8.210 nan 0.000 0.419 59 N N 1.409 119.825 118.700 -0.474 0.000 2.120 59 N HA -0.174 4.602 4.740 0.061 0.000 0.188 59 N C 1.558 176.697 175.510 -0.618 0.000 1.024 59 N CA 1.244 53.905 53.050 -0.648 0.000 0.852 59 N CB -0.129 37.806 38.487 -0.919 0.000 1.003 59 N HN 0.388 nan 8.380 nan 0.000 0.424 60 K N 0.249 120.268 120.400 -0.635 0.000 2.585 60 K HA 0.003 4.359 4.320 0.061 0.000 0.194 60 K C 1.543 178.086 176.600 -0.096 0.000 1.037 60 K CA 0.624 56.753 56.287 -0.263 0.000 0.964 60 K CB 0.054 32.472 32.500 -0.136 0.000 0.787 60 K HN 0.283 nan 8.250 nan 0.000 0.488 61 M N 0.020 119.542 119.600 -0.131 0.000 2.571 61 M HA 0.111 4.627 4.480 0.061 0.000 0.259 61 M C 0.173 176.486 176.300 0.021 0.000 1.205 61 M CA 0.127 55.398 55.300 -0.047 0.000 1.138 61 M CB 0.334 32.892 32.600 -0.070 0.000 1.329 61 M HN -0.056 nan 8.290 nan 0.000 0.503 62 L N 2.198 123.398 121.223 -0.038 0.000 2.410 62 L HA 0.150 4.527 4.340 0.061 0.000 0.273 62 L C -0.197 176.725 176.870 0.086 0.000 1.144 62 L CA 0.012 54.896 54.840 0.073 0.000 0.863 62 L CB -0.311 41.658 42.059 -0.150 0.000 1.140 62 L HN 0.223 nan 8.230 nan 0.000 0.463 63 N N 2.343 121.102 118.700 0.098 0.000 2.839 63 N HA 0.227 5.004 4.740 0.061 0.000 0.230 63 N C -1.328 173.991 175.510 -0.319 0.000 1.388 63 N CA -0.368 52.651 53.050 -0.052 0.000 0.747 63 N CB 0.477 38.982 38.487 0.030 0.000 1.411 63 N HN 0.633 nan 8.380 nan 0.000 0.556 64 H N 1.349 120.141 119.070 -0.464 0.000 3.046 64 H HA 0.186 4.779 4.556 0.061 0.000 0.363 64 H C 0.295 175.483 175.328 -0.235 0.000 1.203 64 H CA -0.388 55.334 56.048 -0.543 0.000 1.169 64 H CB 1.794 30.916 29.762 -1.067 0.000 1.851 64 H HN 0.456 nan 8.280 nan 0.000 0.546 65 E N 2.541 122.388 120.200 -0.589 0.000 2.333 65 E HA -0.159 4.228 4.350 0.061 0.000 0.198 65 E C -0.213 176.382 176.600 -0.007 0.000 1.007 65 E CA 1.201 57.449 56.400 -0.254 0.000 0.845 65 E CB -0.139 29.388 29.700 -0.288 0.000 0.766 65 E HN 0.507 nan 8.360 nan 0.000 0.507 66 N N 0.083 118.947 118.700 0.273 0.000 2.328 66 N HA 0.195 4.972 4.740 0.061 0.000 0.247 66 N C -1.265 174.370 175.510 0.208 0.000 1.165 66 N CA -0.136 53.062 53.050 0.247 0.000 0.873 66 N CB 1.511 40.158 38.487 0.266 0.000 1.125 66 N HN -0.119 nan 8.380 nan 0.000 0.513 67 V N 0.854 120.884 119.914 0.193 0.000 2.686 67 V HA 0.269 4.425 4.120 0.061 0.000 0.306 67 V C 0.110 176.293 176.094 0.148 0.000 1.065 67 V CA -1.022 61.400 62.300 0.203 0.000 0.894 67 V CB 2.324 34.277 31.823 0.216 0.000 1.004 67 V HN -0.173 nan 8.190 nan 0.000 0.424 68 V N 5.199 125.229 119.914 0.193 0.000 2.557 68 V HA 0.003 4.159 4.120 0.061 0.000 0.301 68 V C 0.756 176.888 176.094 0.064 0.000 1.026 68 V CA 0.172 62.550 62.300 0.130 0.000 1.137 68 V CB -0.026 31.903 31.823 0.177 0.000 0.917 68 V HN 0.811 nan 8.190 nan 0.000 0.484 69 K N 4.573 124.948 120.400 -0.042 0.000 2.258 69 K HA 0.342 4.698 4.320 0.061 0.000 0.264 69 K C -0.487 175.951 176.600 -0.271 0.000 1.007 69 K CA -0.146 56.044 56.287 -0.161 0.000 0.941 69 K CB 0.716 33.070 32.500 -0.243 0.000 0.966 69 K HN 0.570 nan 8.250 nan 0.000 0.480 70 F N 1.994 121.725 119.950 -0.366 0.000 2.444 70 F HA 0.207 4.771 4.527 0.060 0.000 0.342 70 F C -0.244 175.390 175.800 -0.277 0.000 1.121 70 F CA -0.490 57.344 58.000 -0.277 0.000 0.997 70 F CB 0.641 39.578 39.000 -0.105 0.000 1.130 70 F HN 0.495 nan 8.300 nan 0.000 0.454 71 Y N 3.736 123.717 120.300 -0.533 0.000 2.507 71 Y HA 0.550 5.136 4.550 0.061 0.000 0.263 71 Y C 1.186 176.676 175.900 -0.683 0.000 1.093 71 Y CA -0.073 57.765 58.100 -0.438 0.000 1.285 71 Y CB 0.202 38.520 38.460 -0.236 0.000 1.115 71 Y HN 0.740 nan 8.280 nan 0.000 0.533 72 G N -0.614 107.520 108.800 -1.109 0.000 2.369 72 G HA2 0.324 4.321 3.960 0.061 0.000 0.307 72 G HA3 0.324 4.321 3.960 0.061 0.000 0.307 72 G C -1.865 172.896 174.900 -0.232 0.000 1.327 72 G CA -0.651 44.011 45.100 -0.729 0.000 0.963 72 G HN 0.422 nan 8.290 nan 0.000 0.590 73 H N -1.240 117.858 119.070 0.046 0.000 2.985 73 H HA 0.928 5.521 4.556 0.061 0.000 0.360 73 H C -0.677 174.766 175.328 0.193 0.000 1.221 73 H CA -1.155 55.043 56.048 0.249 0.000 1.121 73 H CB 1.852 31.805 29.762 0.318 0.000 1.854 73 H HN 0.562 nan 8.280 nan 0.000 0.551 74 R N 1.506 122.287 120.500 0.469 0.000 2.621 74 R HA 0.335 4.712 4.340 0.061 0.000 0.284 74 R C -0.840 175.706 176.300 0.411 0.000 0.998 74 R CA -1.029 55.261 56.100 0.317 0.000 0.895 74 R CB 2.055 32.457 30.300 0.170 0.000 1.195 74 R HN 1.005 nan 8.270 nan 0.000 0.450 75 R N 1.731 122.412 120.500 0.300 0.000 2.460 75 R HA 0.525 4.902 4.340 0.061 0.000 0.303 75 R C -1.006 175.416 176.300 0.203 0.000 0.968 75 R CA -0.467 55.789 56.100 0.260 0.000 0.889 75 R CB 1.390 31.810 30.300 0.201 0.000 1.123 75 R HN 0.559 nan 8.270 nan 0.000 0.455 76 E N 1.669 122.004 120.200 0.225 0.000 2.448 76 E HA 0.281 4.668 4.350 0.061 0.000 0.288 76 E C -0.022 176.668 176.600 0.151 0.000 0.936 76 E CA -0.090 56.418 56.400 0.181 0.000 0.809 76 E CB 1.531 31.363 29.700 0.220 0.000 1.408 76 E HN 0.940 nan 8.360 nan 0.000 0.393 77 G N 4.166 113.027 108.800 0.102 0.000 2.698 77 G HA2 -0.442 3.554 3.960 0.061 0.000 0.337 77 G HA3 -0.442 3.554 3.960 0.061 0.000 0.337 77 G C 0.502 175.443 174.900 0.069 0.000 1.196 77 G CA 0.985 46.131 45.100 0.076 0.000 0.965 77 G HN 0.629 nan 8.290 nan 0.000 0.550 78 N N 0.613 119.350 118.700 0.062 0.000 2.234 78 N HA 0.344 5.120 4.740 0.061 0.000 0.227 78 N C -0.621 174.907 175.510 0.030 0.000 1.151 78 N CA -0.348 52.725 53.050 0.040 0.000 0.865 78 N CB 0.714 39.216 38.487 0.024 0.000 1.066 78 N HN 0.258 nan 8.380 nan 0.000 0.515 79 I N 1.444 122.052 120.570 0.063 0.000 2.410 79 I HA 0.251 4.458 4.170 0.061 0.000 0.286 79 I C -0.220 175.931 176.117 0.057 0.000 1.009 79 I CA -0.544 60.757 61.300 0.002 0.000 1.111 79 I CB 1.426 39.437 38.000 0.019 0.000 1.262 79 I HN -0.020 nan 8.210 nan 0.000 0.443 80 Q N 5.409 125.174 119.800 -0.058 0.000 2.282 80 Q HA 0.485 4.862 4.340 0.061 0.000 0.260 80 Q C -1.931 174.027 176.000 -0.070 0.000 0.964 80 Q CA -0.263 55.580 55.803 0.068 0.000 0.880 80 Q CB 1.454 30.219 28.738 0.044 0.000 1.286 80 Q HN 0.369 nan 8.270 nan 0.000 0.445 81 Y N 3.604 123.983 120.300 0.132 0.000 2.328 81 Y HA 0.486 5.073 4.550 0.063 0.000 0.333 81 Y C -1.051 174.952 175.900 0.171 0.000 0.958 81 Y CA -0.915 57.235 58.100 0.083 0.000 1.167 81 Y CB 1.131 39.652 38.460 0.102 0.000 1.151 81 Y HN 0.482 nan 8.280 nan 0.000 0.470 82 L N 4.831 126.150 121.223 0.159 0.000 2.294 82 L HA 0.439 4.815 4.340 0.061 0.000 0.283 82 L C -1.071 175.843 176.870 0.073 0.000 1.015 82 L CA -0.510 54.475 54.840 0.241 0.000 0.831 82 L CB 0.159 42.356 42.059 0.231 0.000 1.217 82 L HN 0.382 nan 8.230 nan 0.000 0.420 83 F N 4.851 124.791 119.950 -0.018 0.000 2.413 83 F HA 0.469 5.034 4.527 0.062 0.000 0.359 83 F C 0.235 176.049 175.800 0.023 0.000 1.122 83 F CA -0.187 57.779 58.000 -0.057 0.000 1.160 83 F CB 0.250 39.131 39.000 -0.197 0.000 1.146 83 F HN 0.219 nan 8.300 nan 0.000 0.514 84 L N 1.598 122.941 121.223 0.200 0.000 2.301 84 L HA 0.426 4.802 4.340 0.061 0.000 0.264 84 L C 0.222 177.244 176.870 0.254 0.000 1.016 84 L CA -1.206 53.717 54.840 0.139 0.000 0.821 84 L CB 1.591 43.726 42.059 0.127 0.000 1.346 84 L HN 0.427 nan 8.230 nan 0.000 0.429 85 E N 0.614 120.871 120.200 0.096 0.000 2.452 85 E HA -0.083 4.304 4.350 0.061 0.000 0.261 85 E C -1.561 175.213 176.600 0.290 0.000 0.987 85 E CA 0.012 56.569 56.400 0.261 0.000 0.926 85 E CB 0.576 30.328 29.700 0.087 0.000 0.934 85 E HN 0.348 nan 8.360 nan 0.000 0.452 86 Y N 4.538 124.960 120.300 0.202 0.000 2.327 86 Y HA 0.268 4.855 4.550 0.061 0.000 0.336 86 Y C -0.921 175.045 175.900 0.109 0.000 1.035 86 Y CA -1.299 56.880 58.100 0.133 0.000 1.165 86 Y CB 0.666 39.203 38.460 0.129 0.000 1.181 86 Y HN 0.422 nan 8.280 nan 0.000 0.494 87 C N 6.017 125.031 119.300 -0.477 0.000 2.317 87 C HA 0.189 4.685 4.460 0.061 0.000 0.306 87 C C 1.521 176.117 174.990 -0.656 0.000 1.087 87 C CA -0.150 58.609 59.018 -0.431 0.000 1.529 87 C CB -1.078 26.567 27.740 -0.160 0.000 1.880 87 C HN 0.990 nan 8.230 nan 0.000 0.417 88 S N 1.465 116.641 115.700 -0.874 0.000 2.465 88 S HA -0.113 4.394 4.470 0.061 0.000 0.241 88 S C 1.842 176.340 174.600 -0.170 0.000 1.000 88 S CA 1.544 59.440 58.200 -0.507 0.000 0.964 88 S CB -0.317 62.772 63.200 -0.185 0.000 0.763 88 S HN 0.893 nan 8.310 nan 0.000 0.512 89 G N 1.183 109.899 108.800 -0.141 0.000 2.470 89 G HA2 0.374 4.370 3.960 0.061 0.000 0.220 89 G HA3 0.374 4.370 3.960 0.061 0.000 0.220 89 G C 0.980 175.856 174.900 -0.040 0.000 1.121 89 G CA 0.285 45.353 45.100 -0.052 0.000 0.766 89 G HN 1.328 nan 8.290 nan 0.000 0.553 90 G N -0.481 108.282 108.800 -0.062 0.000 2.615 90 G HA2 -0.181 3.816 3.960 0.061 0.000 0.218 90 G HA3 -0.181 3.816 3.960 0.061 0.000 0.218 90 G C -0.438 174.443 174.900 -0.031 0.000 1.339 90 G CA -0.227 44.859 45.100 -0.024 0.000 0.884 90 G HN 0.476 nan 8.290 nan 0.000 0.559 91 E N -0.217 119.981 120.200 -0.003 0.000 2.331 91 E HA 0.378 4.764 4.350 0.061 0.000 0.272 91 E C 1.418 178.003 176.600 -0.025 0.000 1.036 91 E CA -0.440 55.958 56.400 -0.003 0.000 0.864 91 E CB 1.606 31.335 29.700 0.049 0.000 1.035 91 E HN 0.544 nan 8.360 nan 0.000 0.408 92 L N 4.356 125.523 121.223 -0.093 0.000 2.079 92 L HA -0.181 4.196 4.340 0.061 0.000 0.210 92 L C 1.775 178.594 176.870 -0.084 0.000 1.081 92 L CA 1.647 56.366 54.840 -0.201 0.000 0.752 92 L CB -0.512 41.383 42.059 -0.274 0.000 0.896 92 L HN 0.716 nan 8.230 nan 0.000 0.433 93 F N 0.628 120.503 119.950 -0.124 0.000 2.147 93 F HA -0.286 4.272 4.527 0.052 0.000 0.301 93 F C 1.830 177.594 175.800 -0.060 0.000 1.084 93 F CA 2.077 60.031 58.000 -0.078 0.000 1.268 93 F CB -0.316 38.648 39.000 -0.060 0.000 1.009 93 F HN 0.242 nan 8.300 nan 0.000 0.486 94 D N -0.330 120.107 120.400 0.062 0.000 2.363 94 D HA -0.016 4.660 4.640 0.061 0.000 0.226 94 D C 1.795 178.046 176.300 -0.082 0.000 1.020 94 D CA 0.368 54.362 54.000 -0.010 0.000 0.892 94 D CB -0.116 40.734 40.800 0.083 0.000 0.900 94 D HN 0.279 nan 8.370 nan 0.000 0.531 95 R N -0.051 120.385 120.500 -0.107 0.000 2.312 95 R HA 0.260 4.637 4.340 0.061 0.000 0.205 95 R C 0.563 176.805 176.300 -0.097 0.000 0.904 95 R CA -0.183 55.876 56.100 -0.069 0.000 1.052 95 R CB 0.508 30.783 30.300 -0.043 0.000 1.014 95 R HN 0.208 nan 8.270 nan 0.000 0.503 96 I N 2.044 122.497 120.570 -0.196 0.000 2.325 96 I HA 0.094 4.300 4.170 0.061 0.000 0.291 96 I C 0.257 176.234 176.117 -0.234 0.000 1.019 96 I CA -0.709 60.463 61.300 -0.213 0.000 1.302 96 I CB 1.124 38.952 38.000 -0.286 0.000 1.401 96 I HN -0.216 nan 8.210 nan 0.000 0.485 97 E N 9.475 129.582 120.200 -0.154 0.000 2.194 97 E HA 0.302 4.689 4.350 0.061 0.000 0.284 97 E C -2.422 174.091 176.600 -0.145 0.000 1.035 97 E CA -2.189 54.130 56.400 -0.135 0.000 0.836 97 E CB 0.809 30.457 29.700 -0.087 0.000 1.070 97 E HN 0.179 nan 8.360 nan 0.000 0.401 98 P HA -0.051 nan 4.420 nan 0.000 0.261 98 P C -0.338 176.896 177.300 -0.110 0.000 1.173 98 P CA 0.854 63.876 63.100 -0.130 0.000 0.760 98 P CB 0.353 31.994 31.700 -0.098 0.000 0.783 99 D N 2.204 122.531 120.400 -0.123 0.000 3.006 99 D HA -0.197 4.479 4.640 0.061 0.000 0.208 99 D C 0.516 176.747 176.300 -0.114 0.000 1.116 99 D CA 1.368 55.297 54.000 -0.118 0.000 0.998 99 D CB -0.881 39.864 40.800 -0.090 0.000 1.124 99 D HN 0.186 nan 8.370 nan 0.000 0.413 100 I N -2.127 118.376 120.570 -0.112 0.000 3.570 100 I HA 0.450 4.656 4.170 0.061 0.000 0.270 100 I C 2.206 178.261 176.117 -0.103 0.000 1.162 100 I CA 1.481 62.724 61.300 -0.096 0.000 1.413 100 I CB -0.394 37.561 38.000 -0.075 0.000 1.437 100 I HN 0.362 nan 8.210 nan 0.000 0.457 101 G N 2.754 111.489 108.800 -0.108 0.000 2.709 101 G HA2 -0.155 3.842 3.960 0.061 0.000 0.228 101 G HA3 -0.155 3.842 3.960 0.061 0.000 0.228 101 G C -0.198 174.665 174.900 -0.061 0.000 1.215 101 G CA 0.151 45.191 45.100 -0.099 0.000 1.003 101 G HN 0.415 nan 8.290 nan 0.000 0.584 102 M N -1.831 117.751 119.600 -0.029 0.000 2.773 102 M HA 0.690 5.207 4.480 0.061 0.000 0.270 102 M C -3.245 173.063 176.300 0.012 0.000 1.238 102 M CA -1.702 53.601 55.300 0.006 0.000 0.832 102 M CB 1.341 33.976 32.600 0.059 0.000 1.672 102 M HN 0.360 nan 8.290 nan 0.000 0.480 103 P HA 0.093 nan 4.420 nan 0.000 0.265 103 P C -0.047 177.270 177.300 0.029 0.000 1.193 103 P CA 0.229 63.336 63.100 0.011 0.000 0.765 103 P CB 0.589 32.288 31.700 -0.002 0.000 0.823 104 E N 4.425 124.653 120.200 0.046 0.000 2.097 104 E HA -0.217 4.169 4.350 0.061 0.000 0.196 104 E C -0.795 175.864 176.600 0.098 0.000 1.000 104 E CA 1.720 58.189 56.400 0.114 0.000 0.804 104 E CB -1.003 28.789 29.700 0.154 0.000 0.740 104 E HN 0.445 nan 8.360 nan 0.000 0.454 105 P HA -0.135 nan 4.420 nan 0.000 0.215 105 P C 0.522 177.736 177.300 -0.144 0.000 1.153 105 P CA 1.496 64.548 63.100 -0.080 0.000 0.853 105 P CB 0.023 31.676 31.700 -0.078 0.000 0.788 106 D N -0.582 119.744 120.400 -0.123 0.000 2.084 106 D HA -0.121 4.555 4.640 0.061 0.000 0.194 106 D C 2.071 178.254 176.300 -0.196 0.000 0.990 106 D CA 1.631 55.482 54.000 -0.250 0.000 0.826 106 D CB -1.059 39.671 40.800 -0.117 0.000 0.971 106 D HN 0.022 nan 8.370 nan 0.000 0.453 107 A N 0.811 123.671 122.820 0.066 0.000 1.908 107 A HA -0.272 4.084 4.320 0.061 0.000 0.218 107 A C 2.130 179.841 177.584 0.213 0.000 1.181 107 A CA 1.944 54.119 52.037 0.229 0.000 0.627 107 A CB -0.748 18.373 19.000 0.203 0.000 0.818 107 A HN 0.268 nan 8.150 nan 0.000 0.445 108 Q N -0.606 119.224 119.800 0.050 0.000 2.084 108 Q HA -0.222 4.155 4.340 0.061 0.000 0.202 108 Q C 2.376 178.054 176.000 -0.537 0.000 0.978 108 Q CA 1.739 57.344 55.803 -0.331 0.000 0.844 108 Q CB -0.164 28.116 28.738 -0.764 0.000 0.898 108 Q HN 0.720 nan 8.270 nan 0.000 0.426 109 R N -0.706 119.541 120.500 -0.423 0.000 2.081 109 R HA -0.144 4.232 4.340 0.061 0.000 0.235 109 R C 1.980 178.198 176.300 -0.137 0.000 1.131 109 R CA 1.513 57.402 56.100 -0.352 0.000 0.960 109 R CB -0.259 29.811 30.300 -0.383 0.000 0.856 109 R HN 0.209 nan 8.270 nan 0.000 0.436 110 F N -0.034 119.913 119.950 -0.004 0.000 2.171 110 F HA -0.108 4.458 4.527 0.065 0.000 0.300 110 F C 2.040 177.900 175.800 0.101 0.000 1.090 110 F CA 0.832 58.862 58.000 0.050 0.000 1.293 110 F CB -0.869 38.169 39.000 0.064 0.000 1.013 110 F HN 0.021 nan 8.300 nan 0.000 0.486 111 F N 0.286 120.340 119.950 0.172 0.000 2.134 111 F HA -0.187 4.374 4.527 0.057 0.000 0.299 111 F C 2.635 178.561 175.800 0.211 0.000 1.097 111 F CA 1.764 59.871 58.000 0.178 0.000 1.264 111 F CB -0.816 38.316 39.000 0.220 0.000 1.001 111 F HN 0.071 nan 8.300 nan 0.000 0.479 112 H N -0.753 118.345 119.070 0.047 0.000 2.319 112 H HA -0.190 4.402 4.556 0.061 0.000 0.299 112 H C 2.203 177.532 175.328 0.002 0.000 1.092 112 H CA 1.467 57.483 56.048 -0.053 0.000 1.302 112 H CB -0.144 29.523 29.762 -0.159 0.000 1.373 112 H HN 0.387 nan 8.280 nan 0.000 0.497 113 Q N 0.163 120.064 119.800 0.168 0.000 2.119 113 Q HA -0.134 4.243 4.340 0.061 0.000 0.201 113 Q C 2.357 178.401 176.000 0.074 0.000 0.972 113 Q CA 0.932 56.815 55.803 0.133 0.000 0.847 113 Q CB -0.053 28.780 28.738 0.158 0.000 0.903 113 Q HN 0.311 nan 8.270 nan 0.000 0.433 114 L N 0.222 121.458 121.223 0.022 0.000 2.046 114 L HA -0.158 4.218 4.340 0.061 0.000 0.208 114 L C 2.090 178.883 176.870 -0.128 0.000 1.077 114 L CA 1.680 56.483 54.840 -0.062 0.000 0.747 114 L CB -0.375 41.629 42.059 -0.092 0.000 0.896 114 L HN 0.188 nan 8.230 nan 0.000 0.432 115 M N -0.379 119.109 119.600 -0.186 0.000 2.117 115 M HA -0.146 4.370 4.480 0.061 0.000 0.262 115 M C 2.447 178.710 176.300 -0.061 0.000 1.065 115 M CA 1.816 57.024 55.300 -0.154 0.000 1.114 115 M CB -1.703 30.849 32.600 -0.079 0.000 1.361 115 M HN 0.458 nan 8.290 nan 0.000 0.408 116 A N 0.256 123.084 122.820 0.013 0.000 1.892 116 A HA -0.097 4.260 4.320 0.061 0.000 0.218 116 A C 2.435 179.954 177.584 -0.109 0.000 1.188 116 A CA 2.269 54.331 52.037 0.042 0.000 0.631 116 A CB -1.538 17.563 19.000 0.168 0.000 0.822 116 A HN 0.521 nan 8.150 nan 0.000 0.447 117 G N -0.732 108.008 108.800 -0.100 0.000 2.421 117 G HA2 -0.115 3.881 3.960 0.061 0.000 0.216 117 G HA3 -0.115 3.881 3.960 0.061 0.000 0.216 117 G C 1.521 176.355 174.900 -0.109 0.000 1.171 117 G CA 1.273 46.274 45.100 -0.164 0.000 0.775 117 G HN 0.346 nan 8.290 nan 0.000 0.543 118 V N 0.519 120.350 119.914 -0.139 0.000 2.332 118 V HA -0.179 3.978 4.120 0.061 0.000 0.248 118 V C 3.031 178.940 176.094 -0.308 0.000 1.055 118 V CA 1.462 63.604 62.300 -0.263 0.000 1.038 118 V CB -0.437 31.197 31.823 -0.315 0.000 0.651 118 V HN 0.239 nan 8.190 nan 0.000 0.450 119 V N -0.733 119.082 119.914 -0.164 0.000 2.332 119 V HA -0.313 3.844 4.120 0.061 0.000 0.248 119 V C 2.214 178.307 176.094 -0.002 0.000 1.055 119 V CA 2.603 64.868 62.300 -0.058 0.000 1.038 119 V CB -0.778 31.042 31.823 -0.005 0.000 0.651 119 V HN 0.688 nan 8.190 nan 0.000 0.450 120 Y N 0.496 120.695 120.300 -0.169 0.000 2.097 120 Y HA -0.239 4.347 4.550 0.060 0.000 0.282 120 Y C 2.224 178.117 175.900 -0.012 0.000 1.152 120 Y CA 1.757 59.773 58.100 -0.141 0.000 1.136 120 Y CB -0.455 37.747 38.460 -0.431 0.000 0.975 120 Y HN 0.134 nan 8.280 nan 0.000 0.498 121 L N -0.729 120.419 121.223 -0.124 0.000 1.989 121 L HA -0.309 4.067 4.340 0.061 0.000 0.211 121 L C 2.562 179.521 176.870 0.148 0.000 1.071 121 L CA 1.771 56.585 54.840 -0.043 0.000 0.749 121 L CB -0.927 41.250 42.059 0.198 0.000 0.890 121 L HN 0.302 nan 8.230 nan 0.000 0.431 122 H N -0.229 118.909 119.070 0.113 0.000 2.387 122 H HA -0.097 4.495 4.556 0.059 0.000 0.299 122 H C 2.226 177.644 175.328 0.149 0.000 1.090 122 H CA 1.083 57.304 56.048 0.290 0.000 1.332 122 H CB -0.852 29.035 29.762 0.208 0.000 1.386 122 H HN 0.320 nan 8.280 nan 0.000 0.516 123 G N 0.909 109.781 108.800 0.120 0.000 2.450 123 G HA2 -0.176 3.821 3.960 0.061 0.000 0.220 123 G HA3 -0.176 3.821 3.960 0.061 0.000 0.220 123 G C 1.416 176.255 174.900 -0.102 0.000 1.130 123 G CA 1.060 46.162 45.100 0.003 0.000 0.760 123 G HN 0.580 nan 8.290 nan 0.000 0.557 124 I N -2.912 117.535 120.570 -0.204 0.000 3.884 124 I HA 0.546 4.753 4.170 0.061 0.000 0.330 124 I C 1.239 177.236 176.117 -0.200 0.000 1.451 124 I CA 0.088 61.254 61.300 -0.224 0.000 1.165 124 I CB -0.047 37.758 38.000 -0.325 0.000 1.097 124 I HN 0.128 nan 8.210 nan 0.000 0.404 125 G N 2.237 110.883 108.800 -0.255 0.000 2.176 125 G HA2 -0.245 3.752 3.960 0.061 0.000 0.252 125 G HA3 -0.245 3.752 3.960 0.061 0.000 0.252 125 G C -0.119 174.574 174.900 -0.346 0.000 1.024 125 G CA 0.296 45.019 45.100 -0.629 0.000 0.755 125 G HN 0.545 nan 8.290 nan 0.000 0.507 126 I N 0.346 121.013 120.570 0.162 0.000 2.433 126 I HA 0.534 4.741 4.170 0.061 0.000 0.292 126 I C 0.224 176.692 176.117 0.586 0.000 1.001 126 I CA -0.714 60.790 61.300 0.340 0.000 1.119 126 I CB 2.333 40.442 38.000 0.180 0.000 1.289 126 I HN 0.111 nan 8.210 nan 0.000 0.438 127 T N 3.052 117.897 114.554 0.484 0.000 2.807 127 T HA 0.261 4.647 4.350 0.061 0.000 0.279 127 T C 0.647 175.520 174.700 0.289 0.000 0.993 127 T CA -0.230 62.068 62.100 0.329 0.000 0.970 127 T CB 0.841 69.745 68.868 0.060 0.000 0.950 127 T HN 0.683 nan 8.240 nan 0.000 0.441 128 H N 4.421 123.609 119.070 0.196 0.000 2.363 128 H HA 0.157 4.747 4.556 0.056 0.000 0.301 128 H C 1.630 176.973 175.328 0.024 0.000 1.074 128 H CA 1.968 58.058 56.048 0.071 0.000 1.354 128 H CB 0.127 29.863 29.762 -0.044 0.000 1.397 128 H HN 0.771 nan 8.280 nan 0.000 0.516 129 R N -1.142 119.467 120.500 0.182 0.000 3.922 129 R HA -0.201 4.176 4.340 0.061 0.000 0.447 129 R C -0.592 175.781 176.300 0.123 0.000 1.035 129 R CA 1.143 57.313 56.100 0.116 0.000 1.289 129 R CB -1.937 28.394 30.300 0.053 0.000 1.906 129 R HN 0.496 nan 8.270 nan 0.000 0.540 130 D N 0.145 120.713 120.400 0.279 0.000 3.216 130 D HA 0.254 4.930 4.640 0.061 0.000 0.348 130 D C -0.464 175.908 176.300 0.121 0.000 1.407 130 D CA -0.271 53.827 54.000 0.163 0.000 0.744 130 D CB 0.310 41.134 40.800 0.040 0.000 1.264 130 D HN 0.162 nan 8.370 nan 0.000 0.543 131 I N 2.267 122.854 120.570 0.029 0.000 2.517 131 I HA 0.174 4.381 4.170 0.061 0.000 0.285 131 I C 0.459 176.399 176.117 -0.295 0.000 1.106 131 I CA 0.502 61.670 61.300 -0.219 0.000 1.402 131 I CB 0.294 38.200 38.000 -0.156 0.000 1.399 131 I HN 0.095 nan 8.210 nan 0.000 0.535 132 K N 5.217 125.375 120.400 -0.404 0.000 2.607 132 K HA 0.424 4.781 4.320 0.061 0.000 0.287 132 K C -2.876 173.533 176.600 -0.319 0.000 0.996 132 K CA -1.518 54.367 56.287 -0.669 0.000 0.876 132 K CB 1.165 32.967 32.500 -1.164 0.000 1.496 132 K HN -0.085 nan 8.250 nan 0.000 0.415 133 P HA -0.236 nan 4.420 nan 0.000 0.218 133 P C 0.543 177.835 177.300 -0.014 0.000 1.146 133 P CA 1.334 64.424 63.100 -0.017 0.000 0.813 133 P CB 0.109 31.901 31.700 0.154 0.000 0.778 134 E N -1.391 118.757 120.200 -0.087 0.000 2.347 134 E HA -0.076 4.310 4.350 0.061 0.000 0.196 134 E C 0.952 177.483 176.600 -0.116 0.000 1.008 134 E CA 0.818 57.142 56.400 -0.126 0.000 0.852 134 E CB -0.915 28.645 29.700 -0.234 0.000 0.783 134 E HN 0.326 nan 8.360 nan 0.000 0.505 135 N N 0.402 119.016 118.700 -0.143 0.000 2.254 135 N HA 0.158 4.935 4.740 0.061 0.000 0.190 135 N C -0.058 175.362 175.510 -0.150 0.000 1.107 135 N CA 0.081 53.047 53.050 -0.140 0.000 0.869 135 N CB 0.751 39.145 38.487 -0.156 0.000 0.983 135 N HN 0.160 nan 8.380 nan 0.000 0.487 136 L N 1.996 123.132 121.223 -0.144 0.000 2.259 136 L HA 0.404 4.780 4.340 0.061 0.000 0.288 136 L C -0.082 176.720 176.870 -0.113 0.000 1.051 136 L CA -0.297 54.460 54.840 -0.138 0.000 0.824 136 L CB 0.925 42.892 42.059 -0.153 0.000 1.206 136 L HN -0.215 nan 8.230 nan 0.000 0.429 137 L N 4.121 125.295 121.223 -0.082 0.000 2.387 137 L HA 0.612 4.989 4.340 0.061 0.000 0.266 137 L C -0.301 176.529 176.870 -0.067 0.000 1.059 137 L CA -0.757 54.042 54.840 -0.068 0.000 0.801 137 L CB 1.462 43.496 42.059 -0.043 0.000 1.223 137 L HN 0.441 nan 8.230 nan 0.000 0.456 138 L N 0.553 121.737 121.223 -0.066 0.000 2.362 138 L HA 0.429 4.805 4.340 0.061 0.000 0.271 138 L C -0.811 176.030 176.870 -0.048 0.000 1.002 138 L CA -0.886 53.934 54.840 -0.033 0.000 0.818 138 L CB 2.039 44.083 42.059 -0.025 0.000 1.298 138 L HN 0.635 nan 8.230 nan 0.000 0.420 139 D N 0.431 120.821 120.400 -0.018 0.000 2.539 139 D HA 0.088 4.764 4.640 0.061 0.000 0.276 139 D C 0.916 177.202 176.300 -0.024 0.000 1.206 139 D CA -0.534 53.437 54.000 -0.048 0.000 1.081 139 D CB 0.420 41.212 40.800 -0.014 0.000 1.142 139 D HN 0.578 nan 8.370 nan 0.000 0.595 140 E N 0.294 120.482 120.200 -0.020 0.000 2.171 140 E HA -0.279 4.107 4.350 0.061 0.000 0.197 140 E C 1.119 177.733 176.600 0.023 0.000 0.997 140 E CA 1.124 57.528 56.400 0.007 0.000 0.810 140 E CB -0.392 29.323 29.700 0.025 0.000 0.738 140 E HN 0.482 nan 8.360 nan 0.000 0.467 141 R N 0.621 121.138 120.500 0.027 0.000 2.480 141 R HA 0.040 4.417 4.340 0.061 0.000 0.277 141 R C -0.422 175.908 176.300 0.050 0.000 1.008 141 R CA 0.195 56.313 56.100 0.031 0.000 1.090 141 R CB 0.161 30.476 30.300 0.024 0.000 1.234 141 R HN -0.026 nan 8.270 nan 0.000 0.549 142 D N 0.187 120.631 120.400 0.074 0.000 2.911 142 D HA -0.197 4.479 4.640 0.061 0.000 0.227 142 D C -1.075 175.349 176.300 0.205 0.000 1.164 142 D CA 1.088 55.179 54.000 0.153 0.000 0.782 142 D CB -1.326 39.572 40.800 0.163 0.000 1.094 142 D HN 0.396 nan 8.370 nan 0.000 0.425 143 N N 0.373 119.148 118.700 0.125 0.000 2.444 143 N HA 0.210 4.986 4.740 0.061 0.000 0.271 143 N C 0.140 175.730 175.510 0.132 0.000 1.069 143 N CA -0.650 52.475 53.050 0.125 0.000 0.965 143 N CB 0.989 39.517 38.487 0.069 0.000 1.092 143 N HN 0.101 nan 8.380 nan 0.000 0.476 144 L N 2.629 123.961 121.223 0.181 0.000 2.416 144 L HA 0.259 4.635 4.340 0.061 0.000 0.272 144 L C -0.521 176.392 176.870 0.072 0.000 1.161 144 L CA 0.575 55.481 54.840 0.110 0.000 0.845 144 L CB 0.029 42.184 42.059 0.160 0.000 1.119 144 L HN 0.623 nan 8.230 nan 0.000 0.464 145 K N 6.116 126.535 120.400 0.031 0.000 2.507 145 K HA 0.482 4.839 4.320 0.061 0.000 0.251 145 K C -0.830 175.783 176.600 0.021 0.000 0.943 145 K CA -0.633 55.684 56.287 0.050 0.000 0.794 145 K CB 2.280 34.813 32.500 0.054 0.000 1.188 145 K HN 0.517 nan 8.250 nan 0.000 0.428 146 I N 2.690 123.286 120.570 0.043 0.000 2.556 146 I HA 0.025 4.231 4.170 0.061 0.000 0.284 146 I C 0.656 176.798 176.117 0.041 0.000 1.114 146 I CA 0.396 61.677 61.300 -0.032 0.000 1.418 146 I CB 0.786 38.775 38.000 -0.017 0.000 1.394 146 I HN 0.676 nan 8.210 nan 0.000 0.552 147 S N 3.959 119.607 115.700 -0.087 0.000 2.704 147 S HA 0.501 5.008 4.470 0.061 0.000 0.296 147 S C -0.650 173.865 174.600 -0.143 0.000 1.138 147 S CA -0.769 57.423 58.200 -0.013 0.000 0.875 147 S CB 2.014 65.223 63.200 0.014 0.000 1.151 147 S HN 0.733 nan 8.310 nan 0.000 0.500 148 D N -0.254 120.103 120.400 -0.071 0.000 4.044 148 D HA -0.152 4.524 4.640 0.061 0.000 0.242 148 D C -1.018 175.063 176.300 -0.366 0.000 1.076 148 D CA 0.388 54.302 54.000 -0.143 0.000 1.171 148 D CB -1.252 39.451 40.800 -0.162 0.000 0.866 148 D HN 0.533 nan 8.370 nan 0.000 0.413 149 F N 0.592 120.482 119.950 -0.100 0.000 2.819 149 F HA 0.359 4.927 4.527 0.068 0.000 0.294 149 F C 2.158 177.857 175.800 -0.169 0.000 1.166 149 F CA 0.144 58.040 58.000 -0.173 0.000 1.374 149 F CB 0.698 39.647 39.000 -0.084 0.000 0.956 149 F HN 0.358 nan 8.300 nan 0.000 0.509 150 G N -0.459 108.288 108.800 -0.089 0.000 2.534 150 G HA2 -0.094 3.903 3.960 0.061 0.000 0.217 150 G HA3 -0.094 3.903 3.960 0.061 0.000 0.217 150 G C 1.271 176.123 174.900 -0.081 0.000 1.128 150 G CA 0.586 45.643 45.100 -0.072 0.000 0.784 150 G HN 0.260 nan 8.290 nan 0.000 0.542 151 L N 0.303 121.439 121.223 -0.145 0.000 2.766 151 L HA 0.516 4.893 4.340 0.061 0.000 0.242 151 L C 1.543 178.353 176.870 -0.099 0.000 1.136 151 L CA -0.724 54.048 54.840 -0.112 0.000 0.933 151 L CB 0.159 42.143 42.059 -0.125 0.000 1.241 151 L HN 0.155 nan 8.230 nan 0.000 0.522 152 A N -0.857 121.901 122.820 -0.103 0.000 2.406 152 A HA 0.551 4.907 4.320 0.061 0.000 0.243 152 A C 0.362 177.980 177.584 0.056 0.000 1.082 152 A CA 0.394 52.437 52.037 0.010 0.000 0.786 152 A CB 0.338 19.456 19.000 0.196 0.000 1.029 152 A HN 0.178 nan 8.150 nan 0.000 0.495 153 T N -0.882 113.732 114.554 0.101 0.000 2.802 153 T HA 0.467 4.854 4.350 0.061 0.000 0.311 153 T C -0.963 173.818 174.700 0.134 0.000 1.405 153 T CA 0.134 62.283 62.100 0.083 0.000 1.016 153 T CB 1.058 69.961 68.868 0.059 0.000 1.352 153 T HN 1.665 nan 8.240 nan 0.000 0.498 154 V N 3.321 123.280 119.914 0.075 0.000 2.461 154 V HA 0.614 4.771 4.120 0.061 0.000 0.275 154 V C 0.511 176.665 176.094 0.100 0.000 1.047 154 V CA -0.165 62.170 62.300 0.057 0.000 0.955 154 V CB 0.145 31.955 31.823 -0.021 0.000 0.988 154 V HN 0.879 nan 8.190 nan 0.000 0.471 155 F N 2.050 122.009 119.950 0.015 0.000 2.706 155 F HA 0.572 5.137 4.527 0.064 0.000 0.308 155 F C 0.686 176.498 175.800 0.020 0.000 1.095 155 F CA -0.585 57.416 58.000 0.002 0.000 1.244 155 F CB 0.235 39.229 39.000 -0.010 0.000 1.063 155 F HN 0.514 nan 8.300 nan 0.000 0.582 156 R N 0.705 120.848 120.500 -0.595 0.000 2.533 156 R HA 0.395 4.771 4.340 0.061 0.000 0.288 156 R C -2.477 173.733 176.300 -0.151 0.000 1.039 156 R CA -0.615 55.241 56.100 -0.405 0.000 0.909 156 R CB 1.819 31.731 30.300 -0.646 0.000 1.195 156 R HN 0.233 nan 8.270 nan 0.000 0.438 157 Y N 3.085 123.276 120.300 -0.182 0.000 2.504 157 Y HA 0.220 4.806 4.550 0.061 0.000 0.344 157 Y C -0.175 175.669 175.900 -0.093 0.000 1.023 157 Y CA -0.648 57.373 58.100 -0.130 0.000 1.020 157 Y CB 1.811 40.212 38.460 -0.098 0.000 1.282 157 Y HN 0.937 nan 8.280 nan 0.000 0.454 158 N N 3.828 122.231 118.700 -0.495 0.000 2.708 158 N HA -0.356 4.420 4.740 0.061 0.000 0.249 158 N C -0.046 175.379 175.510 -0.142 0.000 1.097 158 N CA 0.993 53.867 53.050 -0.294 0.000 0.710 158 N CB -0.767 37.624 38.487 -0.160 0.000 1.032 158 N HN 0.788 nan 8.380 nan 0.000 0.551 159 N N -1.321 117.293 118.700 -0.143 0.000 2.828 159 N HA -0.194 4.583 4.740 0.061 0.000 0.248 159 N C -1.229 174.253 175.510 -0.048 0.000 1.044 159 N CA 1.167 54.163 53.050 -0.090 0.000 0.851 159 N CB -0.110 38.334 38.487 -0.072 0.000 1.136 159 N HN 0.295 nan 8.380 nan 0.000 0.572 160 R N 1.268 121.749 120.500 -0.031 0.000 2.387 160 R HA 0.271 4.647 4.340 0.061 0.000 0.314 160 R C -0.236 176.072 176.300 0.013 0.000 0.958 160 R CA -0.492 55.609 56.100 0.003 0.000 0.846 160 R CB 1.253 31.563 30.300 0.017 0.000 1.147 160 R HN 0.391 nan 8.270 nan 0.000 0.447 161 E N 2.637 122.863 120.200 0.043 0.000 2.354 161 E HA 0.112 4.498 4.350 0.061 0.000 0.269 161 E C -0.612 176.036 176.600 0.079 0.000 1.036 161 E CA -0.407 56.049 56.400 0.092 0.000 0.876 161 E CB 0.974 30.781 29.700 0.179 0.000 1.009 161 E HN 0.310 nan 8.360 nan 0.000 0.416 162 R N 5.515 126.071 120.500 0.094 0.000 2.310 162 R HA 0.296 4.673 4.340 0.061 0.000 0.324 162 R C -0.727 175.581 176.300 0.012 0.000 0.955 162 R CA -0.614 55.507 56.100 0.036 0.000 0.830 162 R CB 0.623 30.936 30.300 0.023 0.000 1.154 162 R HN 0.565 nan 8.270 nan 0.000 0.458 163 L N 5.229 126.400 121.223 -0.086 0.000 2.439 163 L HA 0.217 4.593 4.340 0.061 0.000 0.269 163 L C 0.201 176.909 176.870 -0.271 0.000 1.179 163 L CA -0.270 54.441 54.840 -0.215 0.000 0.828 163 L CB 0.554 42.435 42.059 -0.297 0.000 1.106 163 L HN 0.506 nan 8.230 nan 0.000 0.467 164 L N 2.638 123.595 121.223 -0.443 0.000 2.416 164 L HA 0.355 4.731 4.340 0.061 0.000 0.262 164 L C 0.843 177.135 176.870 -0.963 0.000 1.093 164 L CA -0.358 54.151 54.840 -0.552 0.000 0.801 164 L CB 1.054 42.874 42.059 -0.397 0.000 1.191 164 L HN 0.813 nan 8.230 nan 0.000 0.459 165 N N -0.049 118.300 118.700 -0.585 0.000 2.113 165 N HA -0.024 4.752 4.740 0.061 0.000 0.236 165 N C 0.248 175.718 175.510 -0.067 0.000 1.263 165 N CA -0.430 52.380 53.050 -0.400 0.000 0.831 165 N CB 0.757 39.114 38.487 -0.218 0.000 1.259 165 N HN 0.432 nan 8.380 nan 0.000 0.469 166 K N 1.518 121.902 120.400 -0.027 0.000 2.448 166 K HA 0.125 4.481 4.320 0.061 0.000 0.278 166 K C -0.444 176.270 176.600 0.189 0.000 1.009 166 K CA 0.122 56.446 56.287 0.063 0.000 0.995 166 K CB 0.697 33.217 32.500 0.032 0.000 0.917 166 K HN 0.097 nan 8.250 nan 0.000 0.481 167 M N 5.561 125.241 119.600 0.133 0.000 2.061 167 M HA 0.225 4.742 4.480 0.061 0.000 0.346 167 M C -0.942 175.395 176.300 0.062 0.000 1.112 167 M CA -0.746 54.621 55.300 0.112 0.000 1.021 167 M CB 0.529 33.164 32.600 0.058 0.000 1.530 167 M HN 0.709 nan 8.290 nan 0.000 0.437 168 C N 0.906 120.242 119.300 0.060 0.000 3.285 168 C HA 1.059 5.555 4.460 0.061 0.000 0.320 168 C C 0.444 175.453 174.990 0.031 0.000 1.411 168 C CA -0.401 58.639 59.018 0.037 0.000 1.429 168 C CB 0.932 28.693 27.740 0.035 0.000 1.812 168 C HN 1.103 nan 8.230 nan 0.000 0.454 169 G N 0.360 109.179 108.800 0.030 0.000 2.342 169 G HA2 0.365 4.362 3.960 0.061 0.000 0.220 169 G HA3 0.365 4.362 3.960 0.061 0.000 0.220 169 G C -0.985 173.950 174.900 0.059 0.000 1.243 169 G CA -0.080 45.049 45.100 0.048 0.000 1.083 169 G HN 1.190 nan 8.290 nan 0.000 0.500 170 T N 1.557 116.177 114.554 0.110 0.000 2.847 170 T HA 0.517 4.904 4.350 0.061 0.000 0.291 170 T C 1.802 176.620 174.700 0.198 0.000 0.998 170 T CA -0.197 61.995 62.100 0.152 0.000 0.967 170 T CB 1.464 70.446 68.868 0.191 0.000 0.954 170 T HN 0.645 nan 8.240 nan 0.000 0.441 171 L N 3.306 124.599 121.223 0.118 0.000 2.058 171 L HA -0.194 4.182 4.340 0.061 0.000 0.226 171 L C -0.646 176.297 176.870 0.122 0.000 1.089 171 L CA 2.059 56.952 54.840 0.088 0.000 0.799 171 L CB -1.286 40.806 42.059 0.054 0.000 0.900 171 L HN 0.472 nan 8.230 nan 0.000 0.442 172 P HA -0.167 nan 4.420 nan 0.000 0.220 172 P C 0.778 177.984 177.300 -0.157 0.000 1.148 172 P CA 1.479 64.548 63.100 -0.053 0.000 0.803 172 P CB -0.003 31.560 31.700 -0.227 0.000 0.782 173 Y N -2.518 117.881 120.300 0.166 0.000 2.458 173 Y HA 0.168 4.735 4.550 0.028 0.000 0.254 173 Y C 1.231 177.313 175.900 0.303 0.000 1.120 173 Y CA -0.278 57.956 58.100 0.223 0.000 1.282 173 Y CB -0.233 38.305 38.460 0.131 0.000 1.109 173 Y HN -0.266 nan 8.280 nan 0.000 0.526 174 V N 1.404 121.482 119.914 0.273 0.000 2.715 174 V HA 0.531 4.687 4.120 0.061 0.000 0.299 174 V C 0.441 176.383 176.094 -0.254 0.000 1.054 174 V CA -0.838 61.494 62.300 0.053 0.000 1.077 174 V CB 0.585 32.385 31.823 -0.038 0.000 0.972 174 V HN 0.242 nan 8.190 nan 0.000 0.484 175 A N 8.410 130.888 122.820 -0.570 0.000 2.366 175 A HA 0.488 4.845 4.320 0.061 0.000 0.249 175 A C -1.078 175.942 177.584 -0.941 0.000 1.084 175 A CA -0.685 50.566 52.037 -1.310 0.000 0.794 175 A CB 0.041 18.581 19.000 -0.767 0.000 1.034 175 A HN 0.785 nan 8.150 nan 0.000 0.491 176 P HA -0.212 nan 4.420 nan 0.000 0.218 176 P C 0.976 178.014 177.300 -0.437 0.000 1.149 176 P CA 1.578 64.291 63.100 -0.645 0.000 0.817 176 P CB 0.028 31.395 31.700 -0.555 0.000 0.785 177 E N 0.693 120.645 120.200 -0.414 0.000 2.204 177 E HA -0.167 4.219 4.350 0.061 0.000 0.195 177 E C 2.188 178.536 176.600 -0.419 0.000 0.990 177 E CA 0.685 56.907 56.400 -0.297 0.000 0.821 177 E CB -1.339 28.249 29.700 -0.188 0.000 0.750 177 E HN 0.303 nan 8.360 nan 0.000 0.477 178 L N 0.356 121.179 121.223 -0.666 0.000 2.201 178 L HA -0.023 4.354 4.340 0.061 0.000 0.212 178 L C 2.199 178.875 176.870 -0.324 0.000 1.105 178 L CA 0.749 55.115 54.840 -0.790 0.000 0.775 178 L CB 0.041 41.643 42.059 -0.761 0.000 0.913 178 L HN 0.080 nan 8.230 nan 0.000 0.440 179 L N -0.800 120.257 121.223 -0.276 0.000 2.585 179 L HA 0.041 4.418 4.340 0.061 0.000 0.226 179 L C 2.031 178.826 176.870 -0.124 0.000 1.113 179 L CA 0.267 55.003 54.840 -0.173 0.000 0.876 179 L CB -0.053 41.889 42.059 -0.195 0.000 1.072 179 L HN 0.205 nan 8.230 nan 0.000 0.468 180 K N -0.596 119.730 120.400 -0.123 0.000 2.436 180 K HA 0.164 4.521 4.320 0.061 0.000 0.198 180 K C 0.533 177.121 176.600 -0.020 0.000 1.174 180 K CA -0.204 56.041 56.287 -0.070 0.000 0.951 180 K CB 0.850 33.301 32.500 -0.082 0.000 1.040 180 K HN -0.020 nan 8.250 nan 0.000 0.536 181 R N 0.536 121.044 120.500 0.014 0.000 2.787 181 R HA 0.266 4.642 4.340 0.061 0.000 0.271 181 R C 0.543 176.927 176.300 0.139 0.000 0.993 181 R CA -0.557 55.590 56.100 0.079 0.000 0.993 181 R CB 0.942 31.314 30.300 0.119 0.000 1.155 181 R HN 0.060 nan 8.270 nan 0.000 0.486 182 R N 0.573 121.123 120.500 0.084 0.000 2.075 182 R HA 0.027 4.404 4.340 0.061 0.000 0.226 182 R C -0.285 176.013 176.300 -0.004 0.000 1.114 182 R CA 1.242 57.372 56.100 0.049 0.000 0.972 182 R CB 0.529 30.828 30.300 -0.001 0.000 0.869 182 R HN 0.574 nan 8.270 nan 0.000 0.437 183 E N -0.649 119.522 120.200 -0.048 0.000 2.288 183 E HA 0.334 4.721 4.350 0.061 0.000 0.268 183 E C -1.447 175.048 176.600 -0.175 0.000 0.885 183 E CA -0.786 55.443 56.400 -0.285 0.000 0.767 183 E CB 1.969 31.525 29.700 -0.240 0.000 1.220 183 E HN 0.059 nan 8.360 nan 0.000 0.427 184 F N -1.995 117.880 119.950 -0.125 0.000 2.668 184 F HA 0.420 4.988 4.527 0.069 0.000 0.309 184 F C -0.450 175.250 175.800 -0.167 0.000 1.117 184 F CA -1.262 56.660 58.000 -0.130 0.000 0.951 184 F CB 0.739 39.699 39.000 -0.066 0.000 1.323 184 F HN 0.295 nan 8.300 nan 0.000 0.451 185 H N 1.100 120.267 119.070 0.163 0.000 2.683 185 H HA 0.420 5.012 4.556 0.060 0.000 0.339 185 H C 0.712 176.075 175.328 0.058 0.000 1.081 185 H CA 0.593 56.678 56.048 0.060 0.000 1.432 185 H CB 1.941 31.726 29.762 0.037 0.000 1.462 185 H HN 0.946 nan 8.280 nan 0.000 0.557 186 A N 3.891 126.710 122.820 -0.002 0.000 1.855 186 A HA -0.159 4.198 4.320 0.061 0.000 0.215 186 A C 2.121 179.523 177.584 -0.303 0.000 1.191 186 A CA 1.423 53.346 52.037 -0.190 0.000 0.613 186 A CB -0.323 18.367 19.000 -0.517 0.000 0.829 186 A HN 0.830 nan 8.150 nan 0.000 0.442 187 E N -0.306 119.570 120.200 -0.539 0.000 2.070 187 E HA -0.188 4.198 4.350 0.061 0.000 0.197 187 E C -0.596 175.999 176.600 -0.008 0.000 1.004 187 E CA 1.690 57.826 56.400 -0.439 0.000 0.805 187 E CB -1.093 28.357 29.700 -0.417 0.000 0.744 187 E HN 0.483 nan 8.360 nan 0.000 0.451 188 P HA -0.111 nan 4.420 nan 0.000 0.222 188 P C 1.309 178.717 177.300 0.180 0.000 1.147 188 P CA 0.804 63.986 63.100 0.136 0.000 0.790 188 P CB 0.135 31.914 31.700 0.131 0.000 0.780 189 V N 0.258 120.245 119.914 0.121 0.000 2.358 189 V HA -0.212 3.945 4.120 0.061 0.000 0.246 189 V C 1.927 178.143 176.094 0.203 0.000 1.047 189 V CA 2.030 64.395 62.300 0.110 0.000 1.035 189 V CB -1.039 30.806 31.823 0.036 0.000 0.658 189 V HN 0.114 nan 8.190 nan 0.000 0.452 190 D N -0.159 120.362 120.400 0.201 0.000 2.178 190 D HA -0.095 4.582 4.640 0.061 0.000 0.202 190 D C 2.145 178.585 176.300 0.233 0.000 0.974 190 D CA 0.982 55.121 54.000 0.232 0.000 0.841 190 D CB -0.041 40.945 40.800 0.309 0.000 0.953 190 D HN 0.310 nan 8.370 nan 0.000 0.478 191 V N 0.857 120.925 119.914 0.256 0.000 2.358 191 V HA -0.176 3.981 4.120 0.061 0.000 0.246 191 V C 2.175 178.436 176.094 0.278 0.000 1.047 191 V CA 1.105 63.546 62.300 0.236 0.000 1.035 191 V CB -0.381 31.577 31.823 0.224 0.000 0.658 191 V HN 0.386 nan 8.190 nan 0.000 0.452 192 W N 1.812 123.199 121.300 0.145 0.000 2.355 192 W HA -0.245 4.439 4.660 0.040 0.000 0.309 192 W C 2.740 179.359 176.519 0.167 0.000 1.206 192 W CA 2.583 60.022 57.345 0.156 0.000 1.284 192 W CB -0.650 28.891 29.460 0.135 0.000 1.145 192 W HN 0.502 nan 8.180 nan 0.000 0.502 193 S N 0.234 116.216 115.700 0.471 0.000 2.383 193 S HA -0.242 4.265 4.470 0.061 0.000 0.229 193 S C 1.992 176.739 174.600 0.245 0.000 1.030 193 S CA 1.611 60.042 58.200 0.386 0.000 1.002 193 S CB -1.360 62.034 63.200 0.323 0.000 0.829 193 S HN 0.281 nan 8.310 nan 0.000 0.467 194 C N 1.936 121.356 119.300 0.201 0.000 2.435 194 C HA 0.146 4.643 4.460 0.061 0.000 0.279 194 C C 3.030 178.174 174.990 0.257 0.000 1.321 194 C CA 0.320 59.467 59.018 0.215 0.000 1.752 194 C CB -1.892 25.959 27.740 0.184 0.000 1.959 194 C HN 0.783 nan 8.230 nan 0.000 0.500 195 G N 0.666 109.537 108.800 0.119 0.000 2.408 195 G HA2 -0.107 3.889 3.960 0.061 0.000 0.217 195 G HA3 -0.107 3.889 3.960 0.061 0.000 0.217 195 G C 1.391 176.201 174.900 -0.151 0.000 1.150 195 G CA 0.608 45.682 45.100 -0.043 0.000 0.776 195 G HN 0.384 nan 8.290 nan 0.000 0.542 196 I N 0.970 121.447 120.570 -0.154 0.000 2.252 196 I HA -0.079 4.127 4.170 0.061 0.000 0.245 196 I C 2.926 179.011 176.117 -0.053 0.000 1.102 196 I CA 0.627 61.806 61.300 -0.201 0.000 1.385 196 I CB -1.099 36.803 38.000 -0.163 0.000 1.064 196 I HN 0.021 nan 8.210 nan 0.000 0.414 197 V N 0.954 120.949 119.914 0.134 0.000 2.343 197 V HA -0.256 3.901 4.120 0.061 0.000 0.247 197 V C 2.593 178.728 176.094 0.068 0.000 1.051 197 V CA 1.355 63.750 62.300 0.158 0.000 1.036 197 V CB -0.463 31.461 31.823 0.167 0.000 0.654 197 V HN 0.373 nan 8.190 nan 0.000 0.451 198 L N -0.315 120.941 121.223 0.055 0.000 2.046 198 L HA -0.205 4.172 4.340 0.061 0.000 0.208 198 L C 2.564 179.331 176.870 -0.171 0.000 1.077 198 L CA 2.227 57.029 54.840 -0.064 0.000 0.747 198 L CB -0.532 41.368 42.059 -0.264 0.000 0.896 198 L HN 0.410 nan 8.230 nan 0.000 0.432 199 T N -0.058 114.367 114.554 -0.214 0.000 2.708 199 T HA -0.178 4.209 4.350 0.061 0.000 0.266 199 T C 1.895 176.422 174.700 -0.289 0.000 1.037 199 T CA 1.336 63.257 62.100 -0.299 0.000 1.146 199 T CB -0.310 68.315 68.868 -0.405 0.000 0.865 199 T HN 0.535 nan 8.240 nan 0.000 0.435 200 A N 1.561 124.246 122.820 -0.225 0.000 1.908 200 A HA -0.085 4.271 4.320 0.061 0.000 0.218 200 A C 2.357 179.854 177.584 -0.145 0.000 1.181 200 A CA 1.633 53.560 52.037 -0.183 0.000 0.627 200 A CB -0.714 18.237 19.000 -0.081 0.000 0.818 200 A HN 0.465 nan 8.150 nan 0.000 0.445 201 M N -1.380 118.165 119.600 -0.092 0.000 2.213 201 M HA -0.095 4.422 4.480 0.061 0.000 0.263 201 M C 1.404 177.659 176.300 -0.075 0.000 1.062 201 M CA 1.082 56.352 55.300 -0.049 0.000 1.105 201 M CB -0.268 32.356 32.600 0.040 0.000 1.385 201 M HN 0.299 nan 8.290 nan 0.000 0.417 202 L N -1.093 120.050 121.223 -0.133 0.000 2.477 202 L HA 0.162 4.538 4.340 0.061 0.000 0.220 202 L C 1.987 178.754 176.870 -0.172 0.000 1.106 202 L CA 0.926 55.676 54.840 -0.150 0.000 0.851 202 L CB -0.578 41.354 42.059 -0.212 0.000 0.994 202 L HN 0.162 nan 8.230 nan 0.000 0.462 203 A N -2.008 120.684 122.820 -0.214 0.000 2.427 203 A HA 0.531 4.888 4.320 0.061 0.000 0.225 203 A C 1.597 179.051 177.584 -0.216 0.000 1.257 203 A CA 0.513 52.407 52.037 -0.239 0.000 0.985 203 A CB 0.008 18.795 19.000 -0.355 0.000 1.136 203 A HN 0.323 nan 8.150 nan 0.000 0.538 204 G N 0.544 109.224 108.800 -0.199 0.000 2.179 204 G HA2 -0.247 3.750 3.960 0.061 0.000 0.257 204 G HA3 -0.247 3.750 3.960 0.061 0.000 0.257 204 G C -0.136 174.644 174.900 -0.200 0.000 1.010 204 G CA 0.975 45.964 45.100 -0.187 0.000 0.736 204 G HN 1.332 nan 8.290 nan 0.000 0.513 205 E N -1.151 118.902 120.200 -0.246 0.000 2.392 205 E HA 0.666 5.053 4.350 0.061 0.000 0.279 205 E C -0.556 175.834 176.600 -0.350 0.000 0.964 205 E CA -1.400 54.846 56.400 -0.257 0.000 0.777 205 E CB 1.044 30.591 29.700 -0.256 0.000 1.249 205 E HN 0.183 nan 8.360 nan 0.000 0.449 206 L N 2.499 123.521 121.223 -0.336 0.000 2.350 206 L HA 0.332 4.708 4.340 0.061 0.000 0.275 206 L C -1.233 175.303 176.870 -0.557 0.000 1.099 206 L CA -1.790 52.769 54.840 -0.468 0.000 0.808 206 L CB 0.916 42.734 42.059 -0.403 0.000 1.149 206 L HN 0.625 nan 8.230 nan 0.000 0.442 207 P HA -0.090 nan 4.420 nan 0.000 0.221 207 P C -0.770 176.314 177.300 -0.359 0.000 1.150 207 P CA 1.173 63.759 63.100 -0.855 0.000 0.800 207 P CB 0.164 31.020 31.700 -1.406 0.000 0.787 208 W N -2.286 118.979 121.300 -0.057 0.000 3.059 208 W HA 0.342 5.019 4.660 0.028 0.000 0.329 208 W C -0.231 176.266 176.519 -0.037 0.000 1.246 208 W CA -0.791 56.554 57.345 0.000 0.000 1.190 208 W CB -0.472 29.050 29.460 0.103 0.000 1.423 208 W HN -0.423 nan 8.180 nan 0.000 0.571 209 D N 0.697 121.260 120.400 0.271 0.000 2.183 209 D HA -0.052 4.625 4.640 0.061 0.000 0.203 209 D C 0.288 176.699 176.300 0.186 0.000 0.969 209 D CA 1.860 55.950 54.000 0.151 0.000 0.842 209 D CB 0.287 41.146 40.800 0.098 0.000 0.957 209 D HN 0.463 nan 8.370 nan 0.000 0.484 210 Q N -1.631 118.315 119.800 0.244 0.000 2.594 210 Q HA 0.295 4.672 4.340 0.061 0.000 0.278 210 Q C -2.996 172.852 176.000 -0.254 0.000 0.961 210 Q CA -1.690 54.169 55.803 0.093 0.000 0.844 210 Q CB 1.762 30.485 28.738 -0.024 0.000 1.475 210 Q HN -0.209 nan 8.270 nan 0.000 0.389 211 P HA 0.017 nan 4.420 nan 0.000 0.231 211 P C -0.857 175.722 177.300 -1.203 0.000 1.811 211 P CA 0.290 62.585 63.100 -1.341 0.000 1.051 211 P CB -0.063 31.088 31.700 -0.916 0.000 1.951 212 S N -0.029 115.172 115.700 -0.831 0.000 2.548 212 S HA 0.335 4.842 4.470 0.061 0.000 0.286 212 S C 0.386 174.952 174.600 -0.058 0.000 1.098 212 S CA -0.632 57.352 58.200 -0.360 0.000 0.930 212 S CB 1.461 64.541 63.200 -0.200 0.000 1.070 212 S HN -0.135 nan 8.310 nan 0.000 0.480 213 D N 1.593 122.038 120.400 0.074 0.000 2.384 213 D HA -0.042 4.635 4.640 0.061 0.000 0.222 213 D C 1.730 178.072 176.300 0.069 0.000 0.976 213 D CA 1.450 55.529 54.000 0.131 0.000 0.915 213 D CB -0.007 40.840 40.800 0.079 0.000 0.896 213 D HN 0.654 nan 8.370 nan 0.000 0.523 214 S N -1.273 114.446 115.700 0.031 0.000 2.558 214 S HA 0.005 4.512 4.470 0.061 0.000 0.217 214 S C 0.896 175.520 174.600 0.040 0.000 0.975 214 S CA -0.598 57.617 58.200 0.025 0.000 0.912 214 S CB -0.100 63.103 63.200 0.005 0.000 0.776 214 S HN 0.281 nan 8.310 nan 0.000 0.526 215 C N 3.959 123.291 119.300 0.054 0.000 2.225 215 C HA 0.474 4.971 4.460 0.061 0.000 0.328 215 C C 1.793 176.865 174.990 0.136 0.000 1.187 215 C CA -0.774 58.295 59.018 0.085 0.000 1.665 215 C CB -0.022 27.761 27.740 0.070 0.000 2.253 215 C HN 0.703 nan 8.230 nan 0.000 0.497 216 Q N 3.024 122.895 119.800 0.120 0.000 2.103 216 Q HA -0.258 4.119 4.340 0.061 0.000 0.213 216 Q C 1.641 177.747 176.000 0.178 0.000 1.008 216 Q CA 2.445 58.323 55.803 0.126 0.000 0.879 216 Q CB -0.422 28.378 28.738 0.104 0.000 0.946 216 Q HN 0.792 nan 8.270 nan 0.000 0.413 217 E N -0.769 119.576 120.200 0.242 0.000 2.110 217 E HA -0.166 4.221 4.350 0.061 0.000 0.193 217 E C 1.848 178.738 176.600 0.484 0.000 0.988 217 E CA 1.131 57.746 56.400 0.358 0.000 0.804 217 E CB -0.306 29.633 29.700 0.398 0.000 0.745 217 E HN 0.595 nan 8.360 nan 0.000 0.458 218 Y N 1.317 121.742 120.300 0.208 0.000 2.163 218 Y HA -0.173 4.420 4.550 0.072 0.000 0.288 218 Y C 2.548 178.473 175.900 0.042 0.000 1.136 218 Y CA 1.736 59.780 58.100 -0.094 0.000 1.147 218 Y CB -0.407 37.766 38.460 -0.479 0.000 0.987 218 Y HN -0.066 nan 8.280 nan 0.000 0.509 219 S N 0.309 116.038 115.700 0.048 0.000 2.370 219 S HA -0.215 4.292 4.470 0.061 0.000 0.226 219 S C 1.558 176.140 174.600 -0.030 0.000 1.033 219 S CA 1.560 59.739 58.200 -0.035 0.000 1.011 219 S CB -0.446 62.775 63.200 0.036 0.000 0.852 219 S HN 0.546 nan 8.310 nan 0.000 0.457 220 D N 0.185 120.630 120.400 0.075 0.000 2.178 220 D HA -0.106 4.570 4.640 0.061 0.000 0.201 220 D C 1.450 177.796 176.300 0.076 0.000 0.980 220 D CA 0.572 54.620 54.000 0.080 0.000 0.842 220 D CB -0.277 40.606 40.800 0.138 0.000 0.948 220 D HN 0.583 nan 8.370 nan 0.000 0.472 221 W N 1.996 123.255 121.300 -0.070 0.000 2.378 221 W HA -0.167 4.537 4.660 0.073 0.000 0.313 221 W C 1.579 177.938 176.519 -0.268 0.000 1.197 221 W CA 0.896 58.131 57.345 -0.183 0.000 1.304 221 W CB 0.019 29.452 29.460 -0.045 0.000 1.148 221 W HN -0.068 nan 8.180 nan 0.000 0.494 222 K N 0.371 120.532 120.400 -0.397 0.000 2.280 222 K HA -0.178 4.179 4.320 0.061 0.000 0.202 222 K C 1.532 177.927 176.600 -0.342 0.000 1.047 222 K CA 1.483 57.491 56.287 -0.464 0.000 0.942 222 K CB -0.260 32.004 32.500 -0.392 0.000 0.739 222 K HN 0.283 nan 8.250 nan 0.000 0.457 223 E N 0.507 120.560 120.200 -0.244 0.000 2.489 223 E HA 0.008 4.395 4.350 0.061 0.000 0.193 223 E C -0.379 176.109 176.600 -0.187 0.000 1.057 223 E CA 0.023 56.323 56.400 -0.168 0.000 0.866 223 E CB 0.235 29.886 29.700 -0.083 0.000 0.916 223 E HN 0.128 nan 8.360 nan 0.000 0.500 224 K N 0.330 120.548 120.400 -0.303 0.000 3.291 224 K HA -0.186 4.171 4.320 0.061 0.000 0.290 224 K C -0.558 175.937 176.600 -0.175 0.000 1.235 224 K CA 0.504 56.611 56.287 -0.299 0.000 0.848 224 K CB -1.310 31.037 32.500 -0.254 0.000 1.295 224 K HN 0.050 nan 8.250 nan 0.000 0.497 225 K N 1.518 121.804 120.400 -0.189 0.000 2.480 225 K HA 0.011 4.368 4.320 0.061 0.000 0.241 225 K C 1.225 177.589 176.600 -0.392 0.000 1.261 225 K CA 0.629 56.662 56.287 -0.425 0.000 1.193 225 K CB -0.071 32.151 32.500 -0.464 0.000 1.598 225 K HN 0.290 nan 8.250 nan 0.000 0.278 226 T N -2.141 112.334 114.554 -0.132 0.000 3.160 226 T HA -0.072 4.315 4.350 0.061 0.000 0.257 226 T C 0.670 175.463 174.700 0.155 0.000 1.147 226 T CA -0.093 62.083 62.100 0.127 0.000 1.064 226 T CB -0.574 68.406 68.868 0.188 0.000 0.949 226 T HN 0.339 nan 8.240 nan 0.000 0.526 227 Y N -0.134 120.275 120.300 0.182 0.000 2.299 227 Y HA 0.562 5.150 4.550 0.064 0.000 0.335 227 Y C 1.455 177.432 175.900 0.129 0.000 1.287 227 Y CA -2.370 55.806 58.100 0.128 0.000 1.424 227 Y CB 0.084 38.593 38.460 0.082 0.000 1.326 227 Y HN -0.063 nan 8.280 nan 0.000 0.567 228 L N -1.149 120.254 121.223 0.301 0.000 3.381 228 L HA -0.536 3.841 4.340 0.061 0.000 0.165 228 L C 0.629 177.548 176.870 0.082 0.000 4.445 228 L CA 2.150 57.098 54.840 0.181 0.000 0.418 228 L CB -1.142 41.056 42.059 0.232 0.000 3.540 228 L HN 0.905 nan 8.230 nan 0.000 0.512 229 N N 0.838 119.579 118.700 0.069 0.000 2.237 229 N HA -0.086 4.691 4.740 0.061 0.000 0.245 229 N C -1.715 173.718 175.510 -0.129 0.000 1.239 229 N CA -0.003 53.048 53.050 0.003 0.000 0.842 229 N CB -0.115 38.422 38.487 0.083 0.000 1.089 229 N HN 0.184 nan 8.380 nan 0.000 0.454 230 P HA -0.230 nan 4.420 nan 0.000 0.237 230 P C 0.454 177.324 177.300 -0.717 0.000 1.132 230 P CA 2.103 64.793 63.100 -0.683 0.000 0.939 230 P CB -0.121 30.941 31.700 -1.064 0.000 0.749 231 W N -0.579 120.659 121.300 -0.104 0.000 2.800 231 W HA 0.103 4.798 4.660 0.058 0.000 0.249 231 W C 2.263 178.751 176.519 -0.050 0.000 1.294 231 W CA 0.277 57.568 57.345 -0.091 0.000 1.402 231 W CB -0.810 28.649 29.460 -0.000 0.000 1.126 231 W HN 0.005 nan 8.180 nan 0.000 0.652 232 K N 1.750 122.198 120.400 0.079 0.000 2.283 232 K HA -0.154 4.203 4.320 0.061 0.000 0.202 232 K C 1.107 177.715 176.600 0.013 0.000 1.048 232 K CA 1.169 57.499 56.287 0.072 0.000 0.948 232 K CB -0.068 32.471 32.500 0.066 0.000 0.742 232 K HN 0.092 nan 8.250 nan 0.000 0.458 233 K N 0.354 120.724 120.400 -0.050 0.000 2.444 233 K HA 0.199 4.556 4.320 0.061 0.000 0.193 233 K C -0.071 176.485 176.600 -0.073 0.000 1.024 233 K CA 0.135 56.380 56.287 -0.069 0.000 1.077 233 K CB 0.464 32.895 32.500 -0.114 0.000 0.833 233 K HN 0.116 nan 8.250 nan 0.000 0.517 234 I N 1.322 121.859 120.570 -0.055 0.000 2.354 234 I HA 0.101 4.308 4.170 0.061 0.000 0.292 234 I C -0.021 176.067 176.117 -0.047 0.000 0.989 234 I CA -1.062 60.191 61.300 -0.077 0.000 1.188 234 I CB 1.213 39.160 38.000 -0.090 0.000 1.342 234 I HN 0.006 nan 8.210 nan 0.000 0.457 235 D N 3.444 123.802 120.400 -0.070 0.000 2.406 235 D HA -0.075 4.602 4.640 0.061 0.000 0.234 235 D C 1.409 177.686 176.300 -0.038 0.000 1.196 235 D CA 0.338 54.317 54.000 -0.035 0.000 0.881 235 D CB 1.120 41.908 40.800 -0.020 0.000 1.205 235 D HN 0.642 nan 8.370 nan 0.000 0.453 236 S N 2.031 117.737 115.700 0.011 0.000 2.399 236 S HA -0.183 4.324 4.470 0.061 0.000 0.231 236 S C 1.847 176.460 174.600 0.022 0.000 1.022 236 S CA 1.228 59.448 58.200 0.033 0.000 0.983 236 S CB -0.261 62.968 63.200 0.050 0.000 0.803 236 S HN 0.510 nan 8.310 nan 0.000 0.480 237 A N 3.431 126.263 122.820 0.020 0.000 1.841 237 A HA 0.105 4.461 4.320 0.061 0.000 0.214 237 A C 0.516 178.037 177.584 -0.105 0.000 1.195 237 A CA 1.320 53.397 52.037 0.067 0.000 0.611 237 A CB -1.643 17.498 19.000 0.234 0.000 0.835 237 A HN 0.622 nan 8.150 nan 0.000 0.443 238 P HA -0.111 nan 4.420 nan 0.000 0.219 238 P C 1.598 178.631 177.300 -0.446 0.000 1.150 238 P CA 0.915 63.434 63.100 -0.968 0.000 0.814 238 P CB -0.141 30.610 31.700 -1.581 0.000 0.787 239 L N 0.276 121.356 121.223 -0.237 0.000 2.131 239 L HA -0.033 4.343 4.340 0.061 0.000 0.210 239 L C 2.427 179.310 176.870 0.022 0.000 1.092 239 L CA 1.780 56.566 54.840 -0.090 0.000 0.759 239 L CB -1.439 40.632 42.059 0.021 0.000 0.903 239 L HN -0.101 nan 8.230 nan 0.000 0.435 240 A N -0.830 122.039 122.820 0.081 0.000 1.969 240 A HA -0.144 4.212 4.320 0.061 0.000 0.218 240 A C 2.174 179.833 177.584 0.125 0.000 1.169 240 A CA 1.621 53.759 52.037 0.169 0.000 0.635 240 A CB -0.822 18.246 19.000 0.113 0.000 0.810 240 A HN 0.479 nan 8.150 nan 0.000 0.445 241 L N -0.295 120.956 121.223 0.047 0.000 2.056 241 L HA -0.028 4.349 4.340 0.061 0.000 0.207 241 L C 2.158 179.041 176.870 0.022 0.000 1.078 241 L CA 1.599 56.475 54.840 0.060 0.000 0.749 241 L CB -0.545 41.546 42.059 0.053 0.000 0.901 241 L HN 0.362 nan 8.230 nan 0.000 0.433 242 L N -1.002 120.178 121.223 -0.072 0.000 2.083 242 L HA -0.219 4.158 4.340 0.061 0.000 0.209 242 L C 2.616 179.516 176.870 0.051 0.000 1.083 242 L CA 0.937 55.718 54.840 -0.099 0.000 0.752 242 L CB -0.930 41.005 42.059 -0.207 0.000 0.899 242 L HN 0.409 nan 8.230 nan 0.000 0.433 243 H N 0.497 119.652 119.070 0.141 0.000 2.456 243 H HA -0.119 4.475 4.556 0.064 0.000 0.296 243 H C 2.000 177.366 175.328 0.063 0.000 1.079 243 H CA 1.212 57.315 56.048 0.092 0.000 1.322 243 H CB 0.191 29.912 29.762 -0.068 0.000 1.388 243 H HN 0.389 nan 8.280 nan 0.000 0.538 244 K N -0.339 120.165 120.400 0.175 0.000 2.284 244 K HA 0.103 4.459 4.320 0.061 0.000 0.198 244 K C 2.080 178.761 176.600 0.135 0.000 1.048 244 K CA 0.224 56.591 56.287 0.133 0.000 0.987 244 K CB 0.722 33.291 32.500 0.114 0.000 0.800 244 K HN 0.159 nan 8.250 nan 0.000 0.486 245 I N 0.988 121.624 120.570 0.110 0.000 2.339 245 I HA -0.118 4.088 4.170 0.061 0.000 0.245 245 I C 0.932 177.075 176.117 0.044 0.000 1.096 245 I CA 0.736 62.088 61.300 0.086 0.000 1.408 245 I CB 0.120 38.138 38.000 0.029 0.000 1.092 245 I HN -0.003 nan 8.210 nan 0.000 0.423 246 L N 2.743 123.938 121.223 -0.047 0.000 2.583 246 L HA 0.190 4.566 4.340 0.061 0.000 0.239 246 L C -0.670 176.439 176.870 0.397 0.000 1.347 246 L CA -0.272 54.456 54.840 -0.187 0.000 1.246 246 L CB -0.472 41.395 42.059 -0.319 0.000 1.496 246 L HN -0.034 nan 8.230 nan 0.000 0.413 247 V N 0.395 120.576 119.914 0.446 0.000 2.398 247 V HA 0.083 4.239 4.120 0.061 0.000 0.286 247 V C 1.256 177.654 176.094 0.507 0.000 1.026 247 V CA -0.444 62.084 62.300 0.380 0.000 0.868 247 V CB 2.057 34.016 31.823 0.227 0.000 0.982 247 V HN 0.525 nan 8.190 nan 0.000 0.443 248 E N 4.037 124.467 120.200 0.384 0.000 2.085 248 E HA -0.198 4.189 4.350 0.061 0.000 0.194 248 E C 1.127 177.816 176.600 0.148 0.000 0.994 248 E CA 0.946 57.514 56.400 0.279 0.000 0.801 248 E CB 0.097 29.919 29.700 0.204 0.000 0.743 248 E HN 0.793 nan 8.360 nan 0.000 0.453 249 N N 0.968 119.746 118.700 0.130 0.000 2.416 249 N HA 0.009 4.786 4.740 0.061 0.000 0.265 249 N C -1.722 173.858 175.510 0.118 0.000 1.195 249 N CA -1.168 51.938 53.050 0.093 0.000 0.943 249 N CB 1.048 39.578 38.487 0.072 0.000 1.115 249 N HN 0.018 nan 8.380 nan 0.000 0.481 250 P HA -0.102 nan 4.420 nan 0.000 0.220 250 P C 0.658 178.022 177.300 0.107 0.000 1.148 250 P CA 1.059 64.233 63.100 0.123 0.000 0.803 250 P CB 0.313 32.082 31.700 0.114 0.000 0.782 251 S N -0.375 115.379 115.700 0.089 0.000 2.489 251 S HA 0.121 4.627 4.470 0.061 0.000 0.228 251 S C 1.971 176.603 174.600 0.054 0.000 0.995 251 S CA 0.887 59.122 58.200 0.058 0.000 0.934 251 S CB -0.358 62.876 63.200 0.057 0.000 0.771 251 S HN 0.226 nan 8.310 nan 0.000 0.522 252 A N 0.742 123.604 122.820 0.071 0.000 2.303 252 A HA 0.340 4.697 4.320 0.061 0.000 0.217 252 A C 0.939 178.577 177.584 0.089 0.000 1.205 252 A CA -0.240 51.837 52.037 0.067 0.000 0.875 252 A CB 0.051 19.087 19.000 0.059 0.000 0.910 252 A HN 0.281 nan 8.150 nan 0.000 0.501 253 R N 0.387 120.958 120.500 0.120 0.000 2.623 253 R HA 0.295 4.671 4.340 0.061 0.000 0.271 253 R C 0.145 176.517 176.300 0.120 0.000 1.043 253 R CA -0.115 56.076 56.100 0.153 0.000 1.083 253 R CB 0.206 30.633 30.300 0.211 0.000 0.974 253 R HN 0.482 nan 8.270 nan 0.000 0.436 254 I N 2.886 123.530 120.570 0.123 0.000 2.813 254 I HA -0.018 4.189 4.170 0.061 0.000 0.287 254 I C 0.298 176.477 176.117 0.103 0.000 1.196 254 I CA 0.415 61.776 61.300 0.101 0.000 1.421 254 I CB 0.740 38.804 38.000 0.106 0.000 1.365 254 I HN 0.815 nan 8.210 nan 0.000 0.591 255 T N 4.178 118.779 114.554 0.078 0.000 2.936 255 T HA 0.384 4.771 4.350 0.061 0.000 0.282 255 T C 1.361 176.099 174.700 0.064 0.000 1.003 255 T CA -0.737 61.409 62.100 0.076 0.000 1.005 255 T CB 1.476 70.378 68.868 0.056 0.000 1.097 255 T HN 0.540 nan 8.240 nan 0.000 0.532 256 I N 0.846 121.454 120.570 0.064 0.000 2.179 256 I HA -0.049 4.157 4.170 0.061 0.000 0.242 256 I C -0.694 175.408 176.117 -0.026 0.000 1.088 256 I CA 1.003 62.315 61.300 0.021 0.000 1.357 256 I CB -1.373 36.641 38.000 0.024 0.000 1.051 256 I HN 0.503 nan 8.210 nan 0.000 0.409 257 P HA -0.168 nan 4.420 nan 0.000 0.217 257 P C 0.977 178.254 177.300 -0.037 0.000 1.148 257 P CA 1.505 64.593 63.100 -0.020 0.000 0.828 257 P CB -0.019 31.686 31.700 0.007 0.000 0.783 258 D N -1.464 118.928 120.400 -0.014 0.000 2.249 258 D HA 0.016 4.693 4.640 0.061 0.000 0.205 258 D C 1.941 178.228 176.300 -0.022 0.000 0.962 258 D CA 0.577 54.574 54.000 -0.005 0.000 0.860 258 D CB -0.334 40.480 40.800 0.024 0.000 0.955 258 D HN 0.195 nan 8.370 nan 0.000 0.505 259 I N 0.853 121.399 120.570 -0.041 0.000 2.286 259 I HA -0.217 3.989 4.170 0.061 0.000 0.248 259 I C 2.112 178.030 176.117 -0.332 0.000 1.115 259 I CA 1.011 62.281 61.300 -0.050 0.000 1.392 259 I CB -0.021 37.992 38.000 0.021 0.000 1.065 259 I HN -0.138 nan 8.210 nan 0.000 0.418 260 K N 0.410 120.531 120.400 -0.464 0.000 2.515 260 K HA -0.099 4.258 4.320 0.061 0.000 0.196 260 K C 1.522 178.000 176.600 -0.205 0.000 1.038 260 K CA 0.648 56.549 56.287 -0.642 0.000 0.967 260 K CB 0.186 32.482 32.500 -0.340 0.000 0.780 260 K HN 0.119 nan 8.250 nan 0.000 0.483 261 K N 0.713 121.061 120.400 -0.085 0.000 2.353 261 K HA 0.022 4.379 4.320 0.061 0.000 0.195 261 K C -0.253 176.393 176.600 0.076 0.000 1.031 261 K CA 0.088 56.385 56.287 0.016 0.000 1.079 261 K CB 0.180 32.689 32.500 0.014 0.000 0.857 261 K HN 0.169 nan 8.250 nan 0.000 0.535 262 D N 1.081 121.545 120.400 0.106 0.000 2.443 262 D HA -0.039 4.638 4.640 0.061 0.000 0.239 262 D C 1.395 177.836 176.300 0.234 0.000 1.136 262 D CA 0.106 54.217 54.000 0.185 0.000 0.879 262 D CB 0.974 41.924 40.800 0.250 0.000 1.195 262 D HN -0.080 nan 8.370 nan 0.000 0.443 263 R N 2.836 123.459 120.500 0.205 0.000 2.080 263 R HA -0.193 4.184 4.340 0.061 0.000 0.236 263 R C 1.764 178.208 176.300 0.239 0.000 1.137 263 R CA 1.727 57.941 56.100 0.190 0.000 0.943 263 R CB -0.456 29.942 30.300 0.162 0.000 0.846 263 R HN 0.795 nan 8.270 nan 0.000 0.431 264 W N 0.333 121.705 121.300 0.119 0.000 2.358 264 W HA -0.249 4.449 4.660 0.063 0.000 0.303 264 W C 1.896 178.507 176.519 0.154 0.000 1.208 264 W CA 1.644 59.048 57.345 0.098 0.000 1.274 264 W CB -0.656 28.837 29.460 0.054 0.000 1.138 264 W HN 0.211 nan 8.180 nan 0.000 0.515 265 Y N 1.313 121.704 120.300 0.151 0.000 2.207 265 Y HA -0.261 4.324 4.550 0.059 0.000 0.287 265 Y C 1.423 177.348 175.900 0.042 0.000 1.156 265 Y CA 2.566 60.721 58.100 0.092 0.000 1.182 265 Y CB -0.691 37.937 38.460 0.280 0.000 0.979 265 Y HN -0.022 nan 8.280 nan 0.000 0.521 266 N N -0.163 118.641 118.700 0.173 0.000 2.235 266 N HA 0.057 4.834 4.740 0.061 0.000 0.209 266 N C -0.459 175.041 175.510 -0.017 0.000 1.122 266 N CA -0.110 52.987 53.050 0.078 0.000 0.845 266 N CB 0.203 38.765 38.487 0.124 0.000 1.004 266 N HN 0.059 nan 8.380 nan 0.000 0.499 267 K N 2.081 122.417 120.400 -0.107 0.000 2.297 267 K HA 0.224 4.580 4.320 0.061 0.000 0.286 267 K C -2.615 173.902 176.600 -0.137 0.000 1.053 267 K CA -1.926 54.299 56.287 -0.104 0.000 0.940 267 K CB 0.703 33.140 32.500 -0.106 0.000 1.019 267 K HN -0.150 nan 8.250 nan 0.000 0.475 268 P HA -0.079 nan 4.420 nan 0.000 0.267 268 P C 0.506 177.758 177.300 -0.081 0.000 1.209 268 P CA -0.032 63.025 63.100 -0.071 0.000 0.763 268 P CB 0.708 32.386 31.700 -0.038 0.000 0.816 269 L N 0.513 121.675 121.223 -0.103 0.000 3.982 269 L HA -0.287 4.090 4.340 0.061 0.000 0.053 269 L C 0.542 177.344 176.870 -0.113 0.000 4.145 269 L CA 1.805 56.588 54.840 -0.095 0.000 0.834 269 L CB -1.398 40.630 42.059 -0.052 0.000 3.418 269 L HN 0.430 nan 8.230 nan 0.000 0.928 270 K N 0.000 120.366 120.400 -0.056 0.000 2.780 270 K HA 0.000 4.357 4.320 0.061 0.000 0.191 270 K CA 0.000 56.298 56.287 0.018 0.000 0.838 270 K CB 0.000 32.549 32.500 0.082 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543