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 2cfc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRVAIVTGA SSGNGLAIAT RFLARGDRVA ALDLSAETLE ETARTHWHAY DATA SEQUENCE ADKVLRVRAD VADEGDVNAA IAATMEQFGA IDVLVNNAGI TGNSEAGVLH DATA SEQUENCE TTPVEQFDKV MAVNVRGIFL GCRAVLPHML LQGAGVIVNI ASVASLVAFP DATA SEQUENCE GRSAYTTSKG AVLQLTKSVA VDYAGSGIRC NAVCPGMIET PMTQWRLDQP DATA SEQUENCE ELRDQVLARI PQKEIGTAAQ VADAVMFLAG EDATYVNGAA LVMDGAYTAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 S N 4.209 119.885 115.700 -0.039 0.000 2.609 2 S HA 0.578 5.048 4.470 0.000 0.000 0.250 2 S C -1.147 173.394 174.600 -0.098 0.000 1.112 2 S CA -0.725 57.433 58.200 -0.069 0.000 1.102 2 S CB 1.038 64.190 63.200 -0.080 0.000 1.124 2 S HN 0.866 nan 8.310 nan 0.000 0.460 3 R N 1.727 122.169 120.500 -0.097 0.000 2.577 3 R HA 0.568 4.908 4.340 0.000 0.000 0.269 3 R C -0.581 175.581 176.300 -0.229 0.000 1.084 3 R CA -0.670 55.356 56.100 -0.124 0.000 1.163 3 R CB 0.744 30.997 30.300 -0.078 0.000 1.100 3 R HN 0.378 nan 8.270 nan 0.000 0.547 4 V N 1.479 121.249 119.914 -0.241 0.000 2.370 4 V HA 0.501 4.621 4.120 0.000 0.000 0.283 4 V C -0.274 175.610 176.094 -0.350 0.000 1.023 4 V CA -0.584 61.518 62.300 -0.330 0.000 0.857 4 V CB 1.261 32.963 31.823 -0.202 0.000 0.985 4 V HN 0.875 nan 8.190 nan 0.000 0.443 5 A N 6.321 128.848 122.820 -0.488 0.000 2.343 5 A HA 0.872 5.192 4.320 0.000 0.000 0.316 5 A C -0.762 176.558 177.584 -0.440 0.000 1.104 5 A CA -0.568 51.103 52.037 -0.610 0.000 0.768 5 A CB 0.924 19.136 19.000 -1.313 0.000 1.213 5 A HN 0.763 nan 8.150 nan 0.000 0.456 6 I N 2.366 122.745 120.570 -0.318 0.000 2.336 6 I HA 0.423 4.593 4.170 0.000 0.000 0.292 6 I C -0.802 175.203 176.117 -0.186 0.000 0.991 6 I CA -0.685 60.496 61.300 -0.198 0.000 1.227 6 I CB 1.823 39.746 38.000 -0.128 0.000 1.366 6 I HN 0.299 nan 8.210 nan 0.000 0.466 7 V N 4.733 124.567 119.914 -0.133 0.000 2.443 7 V HA 0.320 4.440 4.120 0.000 0.000 0.293 7 V C 0.238 176.325 176.094 -0.010 0.000 1.021 7 V CA -0.644 61.619 62.300 -0.061 0.000 0.848 7 V CB 1.830 33.635 31.823 -0.031 0.000 0.998 7 V HN 0.852 nan 8.190 nan 0.000 0.424 8 T N 0.686 115.243 114.554 0.004 0.000 2.922 8 T HA 0.588 4.938 4.350 0.000 0.000 0.285 8 T C 1.033 175.760 174.700 0.045 0.000 1.005 8 T CA 0.322 62.435 62.100 0.021 0.000 1.061 8 T CB 1.483 70.356 68.868 0.009 0.000 1.007 8 T HN 1.974 nan 8.240 nan 0.000 0.502 9 G N 0.669 109.501 108.800 0.054 0.000 2.249 9 G HA2 -0.096 3.864 3.960 0.000 0.000 0.273 9 G HA3 -0.096 3.864 3.960 0.000 0.000 0.273 9 G C 0.853 175.808 174.900 0.093 0.000 1.036 9 G CA 0.100 45.238 45.100 0.063 0.000 0.824 9 G HN 1.518 nan 8.290 nan 0.000 0.504 10 A N -0.048 122.850 122.820 0.130 0.000 2.167 10 A HA 0.369 4.689 4.320 0.000 0.000 0.214 10 A C 2.440 180.200 177.584 0.294 0.000 1.151 10 A CA 1.998 54.169 52.037 0.222 0.000 0.735 10 A CB -0.323 18.822 19.000 0.243 0.000 0.802 10 A HN 1.687 nan 8.150 nan 0.000 0.467 11 S N -0.578 115.228 115.700 0.176 0.000 2.562 11 S HA 0.199 4.669 4.470 0.000 0.000 0.221 11 S C 0.707 175.310 174.600 0.004 0.000 0.975 11 S CA 0.564 58.815 58.200 0.085 0.000 0.918 11 S CB -0.519 62.718 63.200 0.062 0.000 0.772 11 S HN 1.084 nan 8.310 nan 0.000 0.531 12 S N -1.510 114.204 115.700 0.023 0.000 2.643 12 S HA 0.720 5.190 4.470 0.000 0.000 0.270 12 S C 0.572 175.171 174.600 -0.002 0.000 1.166 12 S CA -0.348 57.842 58.200 -0.017 0.000 0.815 12 S CB 0.665 63.862 63.200 -0.004 0.000 1.139 12 S HN 1.470 nan 8.310 nan 0.000 0.472 13 G N 2.095 110.881 108.800 -0.022 0.000 2.614 13 G HA2 -0.404 3.556 3.960 0.000 0.000 0.303 13 G HA3 -0.404 3.556 3.960 0.000 0.000 0.303 13 G C 0.587 175.487 174.900 0.000 0.000 1.270 13 G CA 0.946 46.039 45.100 -0.011 0.000 0.988 13 G HN 1.047 nan 8.290 nan 0.000 0.551 14 N N 0.888 119.595 118.700 0.012 0.000 2.104 14 N HA -0.055 4.685 4.740 0.000 0.000 0.190 14 N C 2.474 178.012 175.510 0.046 0.000 1.024 14 N CA 1.481 54.544 53.050 0.022 0.000 0.853 14 N CB -0.407 38.094 38.487 0.022 0.000 1.008 14 N HN 0.741 nan 8.380 nan 0.000 0.424 15 G N 1.447 110.283 108.800 0.061 0.000 2.440 15 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 15 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 15 G C 1.458 176.444 174.900 0.143 0.000 1.154 15 G CA 0.520 45.677 45.100 0.095 0.000 0.767 15 G HN 0.166 nan 8.290 nan 0.000 0.552 16 L N 1.459 122.757 121.223 0.124 0.000 2.017 16 L HA 0.175 4.515 4.340 0.000 0.000 0.208 16 L C 3.011 179.977 176.870 0.160 0.000 1.073 16 L CA 2.268 57.211 54.840 0.171 0.000 0.745 16 L CB -0.956 41.082 42.059 -0.034 0.000 0.894 16 L HN 0.225 nan 8.230 nan 0.000 0.432 17 A N -0.280 122.579 122.820 0.065 0.000 1.902 17 A HA -0.185 4.135 4.320 0.000 0.000 0.217 17 A C 2.286 179.902 177.584 0.053 0.000 1.181 17 A CA 2.168 54.233 52.037 0.047 0.000 0.623 17 A CB -0.909 18.097 19.000 0.010 0.000 0.818 17 A HN 0.538 nan 8.150 nan 0.000 0.443 18 I N -0.321 120.288 120.570 0.066 0.000 2.179 18 I HA -0.264 3.906 4.170 0.000 0.000 0.242 18 I C 2.974 179.175 176.117 0.140 0.000 1.088 18 I CA 1.094 62.432 61.300 0.063 0.000 1.357 18 I CB -0.303 37.770 38.000 0.121 0.000 1.051 18 I HN 0.344 nan 8.210 nan 0.000 0.409 19 A N 0.118 123.037 122.820 0.165 0.000 1.902 19 A HA -0.207 4.113 4.320 0.000 0.000 0.217 19 A C 2.372 179.937 177.584 -0.033 0.000 1.181 19 A CA 2.448 54.525 52.037 0.066 0.000 0.623 19 A CB -1.127 17.859 19.000 -0.022 0.000 0.818 19 A HN 0.397 nan 8.150 nan 0.000 0.443 20 T N -0.933 113.695 114.554 0.124 0.000 2.867 20 T HA -0.103 4.247 4.350 0.000 0.000 0.268 20 T C 2.071 176.735 174.700 -0.059 0.000 1.057 20 T CA 1.616 63.772 62.100 0.094 0.000 1.136 20 T CB -0.170 68.866 68.868 0.279 0.000 0.874 20 T HN 0.466 nan 8.240 nan 0.000 0.466 21 R N 0.377 120.838 120.500 -0.066 0.000 2.075 21 R HA 0.106 4.446 4.340 0.000 0.000 0.232 21 R C 1.889 178.055 176.300 -0.223 0.000 1.126 21 R CA 1.292 57.298 56.100 -0.157 0.000 0.963 21 R CB -0.729 29.433 30.300 -0.230 0.000 0.858 21 R HN 0.411 nan 8.270 nan 0.000 0.435 22 F N -0.570 119.278 119.950 -0.170 0.000 2.102 22 F HA -0.191 4.336 4.527 0.000 0.000 0.298 22 F C 1.832 177.459 175.800 -0.289 0.000 1.105 22 F CA 0.576 58.453 58.000 -0.205 0.000 1.239 22 F CB -0.229 38.638 39.000 -0.222 0.000 0.991 22 F HN 0.028 nan 8.300 nan 0.000 0.474 23 L N 0.074 121.143 121.223 -0.258 0.000 2.046 23 L HA -0.181 4.159 4.340 0.000 0.000 0.208 23 L C 2.599 179.129 176.870 -0.566 0.000 1.077 23 L CA 1.878 56.343 54.840 -0.626 0.000 0.747 23 L CB -1.781 39.544 42.059 -1.222 0.000 0.896 23 L HN 0.109 nan 8.230 nan 0.000 0.432 24 A N -0.897 121.710 122.820 -0.355 0.000 2.019 24 A HA -0.220 4.100 4.320 0.000 0.000 0.219 24 A C 2.460 180.047 177.584 0.005 0.000 1.164 24 A CA 1.519 53.536 52.037 -0.034 0.000 0.644 24 A CB -0.560 18.457 19.000 0.028 0.000 0.805 24 A HN 0.426 nan 8.150 nan 0.000 0.449 25 R N -1.032 119.437 120.500 -0.052 0.000 2.313 25 R HA 0.180 4.520 4.340 0.000 0.000 0.199 25 R C 1.158 177.454 176.300 -0.007 0.000 0.958 25 R CA 0.938 57.023 56.100 -0.024 0.000 1.047 25 R CB -0.230 30.042 30.300 -0.047 0.000 0.955 25 R HN 0.681 nan 8.270 nan 0.000 0.481 26 G N 0.518 109.309 108.800 -0.015 0.000 2.176 26 G HA2 -0.195 3.765 3.960 0.000 0.000 0.232 26 G HA3 -0.195 3.765 3.960 0.000 0.000 0.232 26 G C -0.533 174.335 174.900 -0.055 0.000 0.986 26 G CA 0.103 45.200 45.100 -0.006 0.000 0.643 26 G HN 0.411 nan 8.290 nan 0.000 0.522 27 D N 0.137 120.492 120.400 -0.075 0.000 2.354 27 D HA 0.517 5.157 4.640 0.000 0.000 0.247 27 D C 0.862 177.004 176.300 -0.262 0.000 1.138 27 D CA -0.075 53.846 54.000 -0.130 0.000 0.958 27 D CB 0.665 41.447 40.800 -0.030 0.000 1.144 27 D HN 0.290 nan 8.370 nan 0.000 0.458 28 R N 0.065 120.311 120.500 -0.424 0.000 2.407 28 R HA 0.561 4.901 4.340 0.000 0.000 0.303 28 R C -0.789 175.078 176.300 -0.721 0.000 0.981 28 R CA -0.715 54.959 56.100 -0.711 0.000 0.905 28 R CB 1.482 31.041 30.300 -1.234 0.000 1.099 28 R HN 0.113 nan 8.270 nan 0.000 0.459 29 V N 1.769 121.331 119.914 -0.587 0.000 2.604 29 V HA 0.582 4.702 4.120 0.000 0.000 0.305 29 V C -0.512 175.485 176.094 -0.162 0.000 1.043 29 V CA -0.956 61.093 62.300 -0.417 0.000 0.888 29 V CB 1.946 33.504 31.823 -0.442 0.000 0.995 29 V HN 0.891 nan 8.190 nan 0.000 0.429 30 A N 3.475 126.246 122.820 -0.081 0.000 2.273 30 A HA 0.828 5.148 4.320 0.000 0.000 0.320 30 A C 0.183 177.726 177.584 -0.067 0.000 1.358 30 A CA -0.282 51.775 52.037 0.033 0.000 0.910 30 A CB 0.616 19.652 19.000 0.061 0.000 1.159 30 A HN 1.278 nan 8.150 nan 0.000 0.526 31 A N 4.067 126.850 122.820 -0.062 0.000 2.260 31 A HA 0.637 4.957 4.320 0.000 0.000 0.312 31 A C -0.290 177.330 177.584 0.060 0.000 1.321 31 A CA -0.311 51.713 52.037 -0.022 0.000 0.928 31 A CB -0.039 18.935 19.000 -0.042 0.000 1.158 31 A HN 0.799 nan 8.150 nan 0.000 0.542 32 L N 2.633 123.885 121.223 0.049 0.000 2.317 32 L HA 0.659 4.999 4.340 0.000 0.000 0.281 32 L C -0.378 176.533 176.870 0.069 0.000 1.024 32 L CA -0.631 54.239 54.840 0.049 0.000 0.810 32 L CB 1.555 43.625 42.059 0.019 0.000 1.240 32 L HN 0.676 nan 8.230 nan 0.000 0.427 33 D N 0.889 121.329 120.400 0.068 0.000 2.713 33 D HA 0.275 4.915 4.640 0.000 0.000 0.306 33 D C 0.431 176.759 176.300 0.047 0.000 1.299 33 D CA -0.562 53.476 54.000 0.063 0.000 0.823 33 D CB 2.046 42.897 40.800 0.085 0.000 1.353 33 D HN 0.307 nan 8.370 nan 0.000 0.447 34 L N 0.072 121.319 121.223 0.040 0.000 2.156 34 L HA 0.024 4.364 4.340 0.000 0.000 0.208 34 L C 1.244 178.131 176.870 0.028 0.000 1.095 34 L CA 0.928 55.786 54.840 0.029 0.000 0.770 34 L CB -0.045 42.028 42.059 0.024 0.000 0.914 34 L HN 0.075 nan 8.230 nan 0.000 0.439 35 S N -0.868 114.852 115.700 0.033 0.000 2.530 35 S HA 0.545 5.015 4.470 0.000 0.000 0.322 35 S C 0.792 175.415 174.600 0.038 0.000 1.085 35 S CA -0.283 57.934 58.200 0.030 0.000 1.096 35 S CB 1.819 65.033 63.200 0.024 0.000 0.988 35 S HN 0.190 nan 8.310 nan 0.000 0.466 36 A N 4.588 127.428 122.820 0.034 0.000 1.940 36 A HA -0.057 4.263 4.320 0.000 0.000 0.219 36 A C 1.767 179.374 177.584 0.038 0.000 1.176 36 A CA 1.899 53.960 52.037 0.040 0.000 0.631 36 A CB -0.726 18.292 19.000 0.030 0.000 0.814 36 A HN 0.812 nan 8.150 nan 0.000 0.446 37 E N -0.415 119.801 120.200 0.027 0.000 2.031 37 E HA -0.100 4.250 4.350 0.000 0.000 0.193 37 E C 2.117 178.729 176.600 0.019 0.000 0.994 37 E CA 1.858 58.270 56.400 0.021 0.000 0.800 37 E CB -0.848 28.860 29.700 0.014 0.000 0.752 37 E HN 0.548 nan 8.360 nan 0.000 0.447 38 T N 1.045 115.610 114.554 0.019 0.000 2.759 38 T HA -0.109 4.241 4.350 0.000 0.000 0.269 38 T C 1.875 176.583 174.700 0.013 0.000 1.042 38 T CA 0.872 62.979 62.100 0.012 0.000 1.140 38 T CB -0.277 68.600 68.868 0.016 0.000 0.864 38 T HN 0.039 nan 8.240 nan 0.000 0.455 39 L N 0.657 121.908 121.223 0.046 0.000 2.046 39 L HA -0.092 4.248 4.340 0.000 0.000 0.208 39 L C 2.877 179.794 176.870 0.079 0.000 1.077 39 L CA 1.099 55.992 54.840 0.089 0.000 0.747 39 L CB -0.367 41.779 42.059 0.144 0.000 0.896 39 L HN 0.138 nan 8.230 nan 0.000 0.432 40 E N -0.287 119.950 120.200 0.062 0.000 2.106 40 E HA -0.238 4.112 4.350 0.000 0.000 0.192 40 E C 1.982 178.590 176.600 0.013 0.000 0.984 40 E CA 0.964 57.399 56.400 0.058 0.000 0.806 40 E CB -0.040 29.688 29.700 0.047 0.000 0.750 40 E HN 0.369 nan 8.360 nan 0.000 0.458 41 E N 0.509 120.700 120.200 -0.014 0.000 2.110 41 E HA -0.110 4.240 4.350 0.000 0.000 0.193 41 E C 1.911 178.447 176.600 -0.108 0.000 0.988 41 E CA 1.657 58.028 56.400 -0.047 0.000 0.804 41 E CB -0.288 29.388 29.700 -0.039 0.000 0.745 41 E HN 0.072 nan 8.360 nan 0.000 0.458 42 T N 0.072 114.544 114.554 -0.137 0.000 2.777 42 T HA -0.090 4.260 4.350 0.000 0.000 0.266 42 T C 1.786 176.207 174.700 -0.465 0.000 1.040 42 T CA 1.452 63.381 62.100 -0.285 0.000 1.141 42 T CB -0.501 68.117 68.868 -0.416 0.000 0.868 42 T HN 0.361 nan 8.240 nan 0.000 0.444 43 A N 1.660 124.335 122.820 -0.241 0.000 1.933 43 A HA -0.116 4.204 4.320 0.000 0.000 0.218 43 A C 2.360 179.990 177.584 0.075 0.000 1.175 43 A CA 1.398 53.483 52.037 0.080 0.000 0.628 43 A CB -0.440 18.750 19.000 0.317 0.000 0.814 43 A HN 0.402 nan 8.150 nan 0.000 0.444 44 R N -0.938 119.568 120.500 0.011 0.000 2.115 44 R HA -0.060 4.280 4.340 0.000 0.000 0.226 44 R C 2.255 178.543 176.300 -0.022 0.000 1.100 44 R CA 1.697 57.823 56.100 0.045 0.000 0.980 44 R CB -0.293 30.021 30.300 0.024 0.000 0.875 44 R HN 0.756 nan 8.270 nan 0.000 0.445 45 T N -3.028 111.412 114.554 -0.191 0.000 3.040 45 T HA 0.059 4.409 4.350 0.000 0.000 0.252 45 T C 1.437 175.852 174.700 -0.475 0.000 1.064 45 T CA 0.417 62.300 62.100 -0.361 0.000 1.110 45 T CB 0.133 68.686 68.868 -0.525 0.000 0.921 45 T HN 0.206 nan 8.240 nan 0.000 0.480 46 H N -1.512 117.448 119.070 -0.183 0.000 3.017 46 H HA 0.261 4.817 4.556 0.000 0.000 0.255 46 H C 0.249 175.606 175.328 0.049 0.000 0.990 46 H CA 0.033 55.967 56.048 -0.189 0.000 1.205 46 H CB 0.476 29.954 29.762 -0.473 0.000 1.460 46 H HN 0.394 nan 8.280 nan 0.000 0.478 47 W N 1.535 123.014 121.300 0.298 0.000 2.693 47 W HA 0.195 4.855 4.660 0.000 0.000 0.415 47 W C 1.550 178.219 176.519 0.249 0.000 0.932 47 W CA -0.909 56.655 57.345 0.366 0.000 2.200 47 W CB -0.714 28.926 29.460 0.300 0.000 1.188 47 W HN 0.325 nan 8.180 nan 0.000 0.665 48 H N 1.177 120.373 119.070 0.210 0.000 2.353 48 H HA -0.165 4.391 4.556 0.000 0.000 0.298 48 H C 1.778 177.096 175.328 -0.016 0.000 1.103 48 H CA 2.401 58.495 56.048 0.077 0.000 1.293 48 H CB 0.050 29.818 29.762 0.009 0.000 1.372 48 H HN 0.083 nan 8.280 nan 0.000 0.501 49 A N -0.169 122.610 122.820 -0.068 0.000 2.121 49 A HA -0.118 4.202 4.320 0.000 0.000 0.218 49 A C 1.518 178.777 177.584 -0.541 0.000 1.154 49 A CA 0.918 52.734 52.037 -0.369 0.000 0.679 49 A CB -0.671 17.989 19.000 -0.566 0.000 0.795 49 A HN 0.555 nan 8.150 nan 0.000 0.458 50 Y N -1.789 118.567 120.300 0.093 0.000 2.458 50 Y HA 0.400 4.950 4.550 0.000 0.000 0.254 50 Y C 2.180 178.104 175.900 0.039 0.000 1.120 50 Y CA -0.050 58.084 58.100 0.057 0.000 1.282 50 Y CB -0.270 38.221 38.460 0.051 0.000 1.109 50 Y HN 0.334 nan 8.280 nan 0.000 0.526 51 A N 1.892 124.785 122.820 0.123 0.000 3.315 51 A HA -0.493 3.827 4.320 0.000 0.000 0.311 51 A C 2.026 179.680 177.584 0.116 0.000 2.852 51 A CA 2.990 55.074 52.037 0.078 0.000 0.940 51 A CB -1.748 17.233 19.000 -0.032 0.000 0.861 51 A HN 0.590 nan 8.150 nan 0.000 0.392 52 D N -0.108 120.344 120.400 0.087 0.000 2.149 52 D HA -0.175 4.465 4.640 0.000 0.000 0.198 52 D C 1.532 177.929 176.300 0.161 0.000 0.990 52 D CA 1.789 55.850 54.000 0.103 0.000 0.839 52 D CB -0.535 40.311 40.800 0.077 0.000 0.948 52 D HN 0.757 nan 8.370 nan 0.000 0.460 53 K N 0.052 120.537 120.400 0.142 0.000 2.515 53 K HA 0.064 4.384 4.320 0.000 0.000 0.196 53 K C 0.431 177.053 176.600 0.038 0.000 1.038 53 K CA 0.025 56.365 56.287 0.089 0.000 0.967 53 K CB 0.554 33.075 32.500 0.034 0.000 0.780 53 K HN 0.056 nan 8.250 nan 0.000 0.483 54 V N 1.777 121.745 119.914 0.089 0.000 2.444 54 V HA 0.298 4.418 4.120 0.000 0.000 0.294 54 V C -1.523 174.648 176.094 0.129 0.000 1.022 54 V CA -1.156 61.144 62.300 0.000 0.000 0.850 54 V CB 1.408 33.078 31.823 -0.254 0.000 0.992 54 V HN 0.015 nan 8.190 nan 0.000 0.426 55 L N 7.664 128.993 121.223 0.176 0.000 2.264 55 L HA 0.676 5.016 4.340 0.000 0.000 0.289 55 L C -0.056 176.852 176.870 0.064 0.000 1.044 55 L CA -0.008 54.884 54.840 0.087 0.000 0.807 55 L CB 1.170 43.227 42.059 -0.003 0.000 1.192 55 L HN 0.663 nan 8.230 nan 0.000 0.425 56 R N 3.845 124.395 120.500 0.083 0.000 2.202 56 R HA 0.632 4.972 4.340 0.000 0.000 0.334 56 R C -1.167 175.172 176.300 0.065 0.000 1.036 56 R CA -0.284 55.886 56.100 0.117 0.000 0.878 56 R CB 1.370 31.774 30.300 0.173 0.000 1.067 56 R HN 0.488 nan 8.270 nan 0.000 0.457 57 V N 3.569 123.516 119.914 0.056 0.000 2.487 57 V HA 0.439 4.559 4.120 0.000 0.000 0.298 57 V C 0.125 176.241 176.094 0.037 0.000 1.028 57 V CA -0.975 61.343 62.300 0.029 0.000 0.860 57 V CB 1.679 33.505 31.823 0.005 0.000 0.991 57 V HN 0.627 nan 8.190 nan 0.000 0.427 58 R N 3.202 123.719 120.500 0.029 0.000 2.340 58 R HA 0.712 5.052 4.340 0.000 0.000 0.300 58 R C -0.447 175.864 176.300 0.019 0.000 1.069 58 R CA 0.173 56.291 56.100 0.030 0.000 0.984 58 R CB 1.003 31.318 30.300 0.025 0.000 1.003 58 R HN 0.948 nan 8.270 nan 0.000 0.459 59 A N 3.787 126.619 122.820 0.021 0.000 2.565 59 A HA 0.160 4.480 4.320 0.000 0.000 0.298 59 A C -1.772 175.821 177.584 0.016 0.000 1.062 59 A CA -0.866 51.179 52.037 0.014 0.000 0.723 59 A CB 1.566 20.570 19.000 0.007 0.000 1.282 59 A HN 0.709 nan 8.150 nan 0.000 0.400 60 D N 2.525 122.933 120.400 0.013 0.000 2.347 60 D HA 0.312 4.952 4.640 0.000 0.000 0.235 60 D C 1.555 177.863 176.300 0.012 0.000 1.149 60 D CA 0.243 54.251 54.000 0.014 0.000 0.850 60 D CB 1.567 42.375 40.800 0.013 0.000 1.061 60 D HN 0.741 nan 8.370 nan 0.000 0.487 61 V N 3.040 122.962 119.914 0.013 0.000 2.568 61 V HA -0.155 3.965 4.120 0.000 0.000 0.253 61 V C 1.940 178.044 176.094 0.017 0.000 1.072 61 V CA 1.755 64.061 62.300 0.011 0.000 1.084 61 V CB -1.131 30.698 31.823 0.010 0.000 0.676 61 V HN 0.521 nan 8.190 nan 0.000 0.469 62 A N 0.316 123.147 122.820 0.018 0.000 2.209 62 A HA 0.028 4.348 4.320 0.000 0.000 0.212 62 A C 1.018 178.620 177.584 0.029 0.000 1.158 62 A CA 0.977 53.029 52.037 0.024 0.000 0.742 62 A CB -0.688 18.320 19.000 0.013 0.000 0.790 62 A HN 0.722 nan 8.150 nan 0.000 0.472 63 D N -1.087 119.326 120.400 0.022 0.000 2.303 63 D HA 0.279 4.919 4.640 0.000 0.000 0.236 63 D C 0.956 177.268 176.300 0.021 0.000 1.068 63 D CA -0.389 53.624 54.000 0.022 0.000 0.830 63 D CB 0.893 41.702 40.800 0.015 0.000 1.109 63 D HN 0.264 nan 8.370 nan 0.000 0.496 64 E N 2.567 122.785 120.200 0.028 0.000 2.085 64 E HA -0.169 4.181 4.350 0.000 0.000 0.194 64 E C 1.788 178.392 176.600 0.008 0.000 0.994 64 E CA 1.342 57.755 56.400 0.021 0.000 0.801 64 E CB -0.106 29.616 29.700 0.036 0.000 0.743 64 E HN 0.719 nan 8.360 nan 0.000 0.453 65 G N 0.792 109.598 108.800 0.010 0.000 2.446 65 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 65 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 65 G C 1.180 176.080 174.900 0.000 0.000 1.168 65 G CA 1.114 46.216 45.100 0.005 0.000 0.771 65 G HN 0.255 nan 8.290 nan 0.000 0.551 66 D N 0.053 120.454 120.400 0.002 0.000 2.097 66 D HA -0.086 4.554 4.640 0.000 0.000 0.195 66 D C 2.801 179.097 176.300 -0.007 0.000 0.989 66 D CA 0.782 54.781 54.000 -0.001 0.000 0.827 66 D CB -0.532 40.270 40.800 0.004 0.000 0.966 66 D HN 0.184 nan 8.370 nan 0.000 0.456 67 V N 1.405 121.314 119.914 -0.008 0.000 2.295 67 V HA -0.238 3.882 4.120 0.000 0.000 0.246 67 V C 2.019 178.100 176.094 -0.023 0.000 1.049 67 V CA 1.586 63.876 62.300 -0.018 0.000 1.024 67 V CB -0.506 31.303 31.823 -0.024 0.000 0.648 67 V HN 0.152 nan 8.190 nan 0.000 0.447 68 N N 0.629 119.318 118.700 -0.018 0.000 2.104 68 N HA -0.128 4.612 4.740 0.000 0.000 0.190 68 N C 1.823 177.326 175.510 -0.012 0.000 1.024 68 N CA 1.717 54.760 53.050 -0.013 0.000 0.853 68 N CB -0.586 37.896 38.487 -0.009 0.000 1.008 68 N HN 0.502 nan 8.380 nan 0.000 0.424 69 A N 0.577 123.389 122.820 -0.014 0.000 1.969 69 A HA 0.113 4.433 4.320 0.000 0.000 0.218 69 A C 2.304 179.870 177.584 -0.030 0.000 1.169 69 A CA 1.670 53.696 52.037 -0.019 0.000 0.635 69 A CB -0.665 18.326 19.000 -0.015 0.000 0.810 69 A HN 0.308 nan 8.150 nan 0.000 0.445 70 A N -0.310 122.493 122.820 -0.029 0.000 1.898 70 A HA -0.010 4.310 4.320 0.000 0.000 0.216 70 A C 1.949 179.501 177.584 -0.053 0.000 1.181 70 A CA 1.610 53.625 52.037 -0.036 0.000 0.620 70 A CB -0.483 18.501 19.000 -0.027 0.000 0.819 70 A HN 0.382 nan 8.150 nan 0.000 0.442 71 I N 0.070 120.609 120.570 -0.051 0.000 2.252 71 I HA -0.167 4.003 4.170 0.000 0.000 0.245 71 I C 2.833 178.886 176.117 -0.106 0.000 1.102 71 I CA 1.150 62.404 61.300 -0.076 0.000 1.385 71 I CB -0.549 37.428 38.000 -0.038 0.000 1.064 71 I HN 0.307 nan 8.210 nan 0.000 0.414 72 A N 0.173 122.956 122.820 -0.061 0.000 1.902 72 A HA -0.136 4.184 4.320 0.000 0.000 0.217 72 A C 2.514 180.042 177.584 -0.093 0.000 1.181 72 A CA 1.860 53.860 52.037 -0.062 0.000 0.623 72 A CB -1.089 17.895 19.000 -0.026 0.000 0.818 72 A HN 0.394 nan 8.150 nan 0.000 0.443 73 A N -1.057 121.709 122.820 -0.090 0.000 1.933 73 A HA -0.065 4.255 4.320 0.000 0.000 0.218 73 A C 2.284 179.766 177.584 -0.169 0.000 1.175 73 A CA 2.234 54.201 52.037 -0.117 0.000 0.628 73 A CB -1.184 17.758 19.000 -0.097 0.000 0.814 73 A HN 0.433 nan 8.150 nan 0.000 0.444 74 T N 0.035 114.504 114.554 -0.141 0.000 2.746 74 T HA -0.129 4.221 4.350 0.000 0.000 0.267 74 T C 1.982 176.598 174.700 -0.141 0.000 1.039 74 T CA 1.585 63.610 62.100 -0.125 0.000 1.142 74 T CB -0.243 68.596 68.868 -0.049 0.000 0.866 74 T HN 0.280 nan 8.240 nan 0.000 0.444 75 M N 1.153 120.649 119.600 -0.174 0.000 2.117 75 M HA -0.028 4.452 4.480 0.000 0.000 0.262 75 M C 2.294 178.514 176.300 -0.133 0.000 1.065 75 M CA 1.347 56.541 55.300 -0.178 0.000 1.114 75 M CB -0.999 31.442 32.600 -0.265 0.000 1.361 75 M HN 0.192 nan 8.290 nan 0.000 0.408 76 E N -0.039 120.075 120.200 -0.143 0.000 2.077 76 E HA -0.226 4.124 4.350 0.000 0.000 0.193 76 E C 1.999 178.489 176.600 -0.182 0.000 0.989 76 E CA 1.287 57.608 56.400 -0.132 0.000 0.800 76 E CB -0.308 29.319 29.700 -0.121 0.000 0.746 76 E HN 0.490 nan 8.360 nan 0.000 0.452 77 Q N -0.534 119.079 119.800 -0.311 0.000 2.062 77 Q HA -0.047 4.293 4.340 0.000 0.000 0.196 77 Q C 1.378 177.084 176.000 -0.491 0.000 0.967 77 Q CA 1.325 56.815 55.803 -0.522 0.000 0.832 77 Q CB -0.035 28.168 28.738 -0.892 0.000 0.899 77 Q HN 0.191 nan 8.270 nan 0.000 0.442 78 F N -1.935 117.967 119.950 -0.079 0.000 2.724 78 F HA 0.440 4.967 4.527 0.000 0.000 0.306 78 F C 1.479 177.233 175.800 -0.077 0.000 1.100 78 F CA 0.275 58.228 58.000 -0.079 0.000 1.255 78 F CB 0.443 39.384 39.000 -0.097 0.000 1.072 78 F HN 0.182 nan 8.300 nan 0.000 0.589 79 G N 0.710 109.542 108.800 0.054 0.000 2.148 79 G HA2 0.076 4.036 3.960 0.000 0.000 0.254 79 G HA3 0.076 4.036 3.960 0.000 0.000 0.254 79 G C 0.177 175.074 174.900 -0.004 0.000 0.981 79 G CA 0.240 45.346 45.100 0.010 0.000 0.670 79 G HN 0.953 nan 8.290 nan 0.000 0.528 80 A N -1.380 121.433 122.820 -0.013 0.000 2.522 80 A HA 0.749 5.069 4.320 0.000 0.000 0.291 80 A C -1.279 176.266 177.584 -0.064 0.000 1.039 80 A CA -0.251 51.763 52.037 -0.039 0.000 0.643 80 A CB 0.719 19.706 19.000 -0.022 0.000 1.310 80 A HN 1.044 nan 8.150 nan 0.000 0.436 81 I N 1.520 122.044 120.570 -0.077 0.000 2.517 81 I HA 0.283 4.453 4.170 0.000 0.000 0.280 81 I C -0.459 175.606 176.117 -0.087 0.000 1.061 81 I CA -0.445 60.797 61.300 -0.097 0.000 1.091 81 I CB 1.891 39.824 38.000 -0.112 0.000 1.205 81 I HN 0.718 nan 8.210 nan 0.000 0.459 82 D N 3.947 124.280 120.400 -0.113 0.000 2.240 82 D HA 0.112 4.752 4.640 0.000 0.000 0.206 82 D C 0.437 176.669 176.300 -0.112 0.000 0.963 82 D CA 1.269 55.209 54.000 -0.099 0.000 0.863 82 D CB 1.070 41.811 40.800 -0.099 0.000 0.973 82 D HN 0.163 nan 8.370 nan 0.000 0.501 83 V N 1.351 121.161 119.914 -0.173 0.000 2.760 83 V HA 0.348 4.468 4.120 0.000 0.000 0.309 83 V C -1.076 174.894 176.094 -0.206 0.000 1.077 83 V CA -0.983 61.209 62.300 -0.180 0.000 0.910 83 V CB 2.922 34.602 31.823 -0.238 0.000 1.008 83 V HN -0.072 nan 8.190 nan 0.000 0.424 84 L N 5.356 126.496 121.223 -0.139 0.000 2.349 84 L HA 0.777 5.117 4.340 0.000 0.000 0.278 84 L C -0.896 175.928 176.870 -0.078 0.000 0.996 84 L CA -0.147 54.620 54.840 -0.123 0.000 0.825 84 L CB 1.922 43.921 42.059 -0.099 0.000 1.243 84 L HN 0.440 nan 8.230 nan 0.000 0.412 85 V N 5.257 125.131 119.914 -0.067 0.000 2.313 85 V HA 0.434 4.554 4.120 0.000 0.000 0.278 85 V C -0.202 175.889 176.094 -0.004 0.000 1.017 85 V CA -0.665 61.635 62.300 -0.000 0.000 0.823 85 V CB 1.030 32.895 31.823 0.071 0.000 1.010 85 V HN 0.714 nan 8.190 nan 0.000 0.443 86 N N 4.055 122.753 118.700 -0.004 0.000 2.663 86 N HA 0.093 4.833 4.740 0.000 0.000 0.250 86 N C 0.800 176.318 175.510 0.013 0.000 1.129 86 N CA 0.080 53.128 53.050 -0.002 0.000 0.995 86 N CB 0.826 39.307 38.487 -0.009 0.000 1.324 86 N HN 0.755 nan 8.380 nan 0.000 0.512 87 N N 1.422 120.135 118.700 0.023 0.000 2.454 87 N HA 0.034 4.774 4.740 0.000 0.000 0.177 87 N C 0.264 175.795 175.510 0.034 0.000 1.049 87 N CA -0.141 52.930 53.050 0.034 0.000 0.887 87 N CB 0.233 38.749 38.487 0.048 0.000 1.095 87 N HN 0.378 nan 8.380 nan 0.000 0.446 88 A N -0.102 122.737 122.820 0.032 0.000 2.584 88 A HA 0.454 4.774 4.320 0.000 0.000 0.239 88 A C 0.550 178.154 177.584 0.034 0.000 1.043 88 A CA 0.834 52.892 52.037 0.034 0.000 0.756 88 A CB -0.723 18.293 19.000 0.027 0.000 0.963 88 A HN 0.482 nan 8.150 nan 0.000 0.511 89 G N 0.933 109.762 108.800 0.047 0.000 2.703 89 G HA2 0.596 4.556 3.960 0.000 0.000 0.294 89 G HA3 0.596 4.556 3.960 0.000 0.000 0.294 89 G C -0.822 174.128 174.900 0.083 0.000 1.451 89 G CA -0.138 45.002 45.100 0.065 0.000 0.869 89 G HN 1.519 nan 8.290 nan 0.000 0.516 90 I N -1.613 119.019 120.570 0.103 0.000 2.934 90 I HA 0.739 4.909 4.170 0.000 0.000 0.306 90 I C 0.934 177.148 176.117 0.162 0.000 1.110 90 I CA -0.762 60.591 61.300 0.090 0.000 1.019 90 I CB 2.412 40.439 38.000 0.044 0.000 1.227 90 I HN 0.538 nan 8.210 nan 0.000 0.434 91 T N -0.165 114.427 114.554 0.064 0.000 3.051 91 T HA 0.523 4.873 4.350 0.000 0.000 0.255 91 T C 0.927 175.657 174.700 0.050 0.000 1.085 91 T CA 0.325 62.431 62.100 0.010 0.000 1.109 91 T CB -0.252 68.527 68.868 -0.148 0.000 0.921 91 T HN 1.878 nan 8.240 nan 0.000 0.488 92 G N 2.327 111.139 108.800 0.020 0.000 2.663 92 G HA2 0.022 3.982 3.960 0.000 0.000 0.686 92 G HA3 0.022 3.982 3.960 0.000 0.000 0.686 92 G C -0.557 174.314 174.900 -0.048 0.000 1.246 92 G CA -0.527 44.577 45.100 0.006 0.000 0.795 92 G HN 0.839 nan 8.290 nan 0.000 0.627 93 N N -0.922 117.743 118.700 -0.058 0.000 2.328 93 N HA 0.435 5.175 4.740 0.000 0.000 0.277 93 N C 2.029 177.448 175.510 -0.152 0.000 1.286 93 N CA 0.741 53.724 53.050 -0.111 0.000 0.949 93 N CB -0.072 38.364 38.487 -0.086 0.000 1.136 93 N HN 1.414 nan 8.380 nan 0.000 0.550 94 S N -1.783 113.799 115.700 -0.197 0.000 2.440 94 S HA -0.163 4.307 4.470 0.000 0.000 0.238 94 S C 1.041 175.567 174.600 -0.124 0.000 1.010 94 S CA 1.038 59.106 58.200 -0.221 0.000 0.972 94 S CB -0.636 62.434 63.200 -0.215 0.000 0.774 94 S HN 0.666 nan 8.310 nan 0.000 0.501 95 E N 1.377 121.527 120.200 -0.084 0.000 2.385 95 E HA 0.236 4.586 4.350 0.000 0.000 0.194 95 E C 0.785 177.369 176.600 -0.027 0.000 1.013 95 E CA 0.405 56.773 56.400 -0.052 0.000 0.866 95 E CB -0.024 29.650 29.700 -0.042 0.000 0.832 95 E HN 0.641 nan 8.360 nan 0.000 0.500 96 A N 1.816 124.628 122.820 -0.015 0.000 3.037 96 A HA 0.362 4.682 4.320 0.000 0.000 0.272 96 A C 0.699 178.313 177.584 0.050 0.000 1.723 96 A CA 0.153 52.210 52.037 0.033 0.000 1.413 96 A CB -0.448 18.581 19.000 0.048 0.000 1.112 96 A HN 0.232 nan 8.150 nan 0.000 0.606 97 G N -0.008 108.816 108.800 0.040 0.000 3.198 97 G HA2 0.438 4.398 3.960 0.000 0.000 0.203 97 G HA3 0.438 4.398 3.960 0.000 0.000 0.203 97 G C 0.583 175.535 174.900 0.086 0.000 1.950 97 G CA 0.384 45.523 45.100 0.065 0.000 0.798 97 G HN 1.128 nan 8.290 nan 0.000 0.720 98 V N 0.134 120.088 119.914 0.066 0.000 3.096 98 V HA 0.305 4.425 4.120 0.000 0.000 0.306 98 V C 1.800 177.941 176.094 0.078 0.000 1.088 98 V CA -0.146 62.210 62.300 0.092 0.000 1.129 98 V CB 1.077 32.971 31.823 0.119 0.000 1.014 98 V HN 0.594 nan 8.190 nan 0.000 0.486 99 L N 1.904 123.194 121.223 0.112 0.000 1.971 99 L HA -0.210 4.130 4.340 0.000 0.000 0.215 99 L C 2.914 179.824 176.870 0.066 0.000 1.072 99 L CA 2.578 57.472 54.840 0.091 0.000 0.758 99 L CB -0.685 41.424 42.059 0.083 0.000 0.889 99 L HN 1.127 nan 8.230 nan 0.000 0.433 100 H N -1.376 117.696 119.070 0.003 0.000 2.456 100 H HA -0.118 4.438 4.556 0.000 0.000 0.296 100 H C 1.551 176.878 175.328 -0.001 0.000 1.079 100 H CA 1.702 57.745 56.048 -0.008 0.000 1.322 100 H CB -0.739 29.019 29.762 -0.007 0.000 1.388 100 H HN 0.522 nan 8.280 nan 0.000 0.538 101 T N -1.348 112.920 114.554 -0.478 0.000 3.105 101 T HA 0.063 4.413 4.350 0.000 0.000 0.253 101 T C 0.935 175.550 174.700 -0.142 0.000 1.047 101 T CA 0.173 62.058 62.100 -0.358 0.000 0.944 101 T CB -0.356 68.268 68.868 -0.407 0.000 1.016 101 T HN 0.385 nan 8.240 nan 0.000 0.544 102 T N 2.842 117.355 114.554 -0.069 0.000 2.794 102 T HA 0.404 4.754 4.350 0.000 0.000 0.296 102 T C -2.790 171.917 174.700 0.010 0.000 0.949 102 T CA -1.721 60.378 62.100 -0.002 0.000 1.101 102 T CB 0.237 69.147 68.868 0.069 0.000 0.905 102 T HN -0.013 nan 8.240 nan 0.000 0.516 103 P HA 0.051 nan 4.420 nan 0.000 0.264 103 P C 1.162 178.497 177.300 0.059 0.000 1.183 103 P CA -0.353 62.760 63.100 0.021 0.000 0.763 103 P CB 0.506 32.215 31.700 0.016 0.000 0.807 104 V N 2.923 122.864 119.914 0.046 0.000 2.380 104 V HA -0.254 3.866 4.120 0.000 0.000 0.251 104 V C 2.211 178.379 176.094 0.123 0.000 1.063 104 V CA 2.006 64.352 62.300 0.077 0.000 1.055 104 V CB -0.914 30.932 31.823 0.039 0.000 0.657 104 V HN 0.723 nan 8.190 nan 0.000 0.455 105 E N -0.343 119.903 120.200 0.077 0.000 2.153 105 E HA -0.242 4.108 4.350 0.000 0.000 0.194 105 E C 2.202 178.844 176.600 0.071 0.000 0.988 105 E CA 1.156 57.596 56.400 0.066 0.000 0.811 105 E CB 0.025 29.747 29.700 0.037 0.000 0.746 105 E HN 0.575 nan 8.360 nan 0.000 0.466 106 Q N -0.381 119.468 119.800 0.080 0.000 2.096 106 Q HA -0.095 4.245 4.340 0.000 0.000 0.197 106 Q C 2.024 178.084 176.000 0.100 0.000 0.964 106 Q CA 0.752 56.597 55.803 0.069 0.000 0.838 106 Q CB -0.568 28.204 28.738 0.058 0.000 0.906 106 Q HN 0.326 nan 8.270 nan 0.000 0.444 107 F N 2.591 122.549 119.950 0.014 0.000 2.095 107 F HA -0.230 4.297 4.527 0.000 0.000 0.298 107 F C 1.522 177.332 175.800 0.017 0.000 1.104 107 F CA 1.676 59.688 58.000 0.020 0.000 1.232 107 F CB -0.065 38.945 39.000 0.018 0.000 0.987 107 F HN 0.034 nan 8.300 nan 0.000 0.475 108 D N 0.399 120.865 120.400 0.110 0.000 2.117 108 D HA -0.214 4.426 4.640 0.000 0.000 0.197 108 D C 2.216 178.466 176.300 -0.083 0.000 0.987 108 D CA 1.484 55.483 54.000 -0.000 0.000 0.829 108 D CB -0.459 40.394 40.800 0.089 0.000 0.961 108 D HN 0.355 nan 8.370 nan 0.000 0.460 109 K N 0.731 121.107 120.400 -0.039 0.000 2.026 109 K HA -0.109 4.211 4.320 0.000 0.000 0.208 109 K C 2.029 178.586 176.600 -0.071 0.000 1.048 109 K CA 0.879 57.144 56.287 -0.038 0.000 0.929 109 K CB -0.043 32.451 32.500 -0.010 0.000 0.713 109 K HN -0.081 nan 8.250 nan 0.000 0.439 110 V N 1.480 121.335 119.914 -0.099 0.000 2.343 110 V HA -0.282 3.838 4.120 0.000 0.000 0.247 110 V C 2.483 178.470 176.094 -0.178 0.000 1.051 110 V CA 1.575 63.812 62.300 -0.104 0.000 1.036 110 V CB -0.356 31.419 31.823 -0.080 0.000 0.654 110 V HN 0.423 nan 8.190 nan 0.000 0.451 111 M N -0.340 119.067 119.600 -0.322 0.000 2.175 111 M HA -0.084 4.396 4.480 0.000 0.000 0.264 111 M C 2.385 178.591 176.300 -0.157 0.000 1.063 111 M CA 2.054 57.170 55.300 -0.307 0.000 1.119 111 M CB -1.435 30.881 32.600 -0.473 0.000 1.377 111 M HN 0.415 nan 8.290 nan 0.000 0.415 112 A N -0.091 122.659 122.820 -0.116 0.000 1.873 112 A HA -0.060 4.260 4.320 0.000 0.000 0.215 112 A C 2.446 180.013 177.584 -0.029 0.000 1.186 112 A CA 1.699 53.705 52.037 -0.052 0.000 0.616 112 A CB -0.854 18.128 19.000 -0.032 0.000 0.823 112 A HN 0.285 nan 8.150 nan 0.000 0.442 113 V N 0.721 120.615 119.914 -0.033 0.000 2.283 113 V HA -0.192 3.928 4.120 0.000 0.000 0.243 113 V C 2.163 178.248 176.094 -0.016 0.000 1.039 113 V CA 2.129 64.421 62.300 -0.014 0.000 1.016 113 V CB -0.979 30.841 31.823 -0.005 0.000 0.650 113 V HN 0.527 nan 8.190 nan 0.000 0.449 114 N N -0.272 118.404 118.700 -0.040 0.000 2.331 114 N HA -0.062 4.678 4.740 0.000 0.000 0.180 114 N C 1.379 176.858 175.510 -0.051 0.000 1.019 114 N CA 1.175 54.194 53.050 -0.052 0.000 0.881 114 N CB 0.081 38.510 38.487 -0.097 0.000 0.972 114 N HN 0.404 nan 8.380 nan 0.000 0.435 115 V N -0.446 119.438 119.914 -0.050 0.000 2.950 115 V HA 0.156 4.276 4.120 0.000 0.000 0.231 115 V C 2.140 178.255 176.094 0.034 0.000 1.205 115 V CA 0.125 62.410 62.300 -0.025 0.000 1.239 115 V CB -0.188 31.599 31.823 -0.061 0.000 1.050 115 V HN 0.026 nan 8.190 nan 0.000 0.498 116 R N 0.865 121.379 120.500 0.023 0.000 2.096 116 R HA -0.128 4.212 4.340 0.000 0.000 0.235 116 R C 2.209 178.591 176.300 0.138 0.000 1.127 116 R CA 1.742 57.899 56.100 0.095 0.000 0.968 116 R CB -0.645 29.684 30.300 0.048 0.000 0.861 116 R HN 0.558 nan 8.270 nan 0.000 0.440 117 G N 0.956 109.795 108.800 0.065 0.000 2.422 117 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 117 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 117 G C 1.451 176.375 174.900 0.040 0.000 1.146 117 G CA 0.709 45.835 45.100 0.045 0.000 0.769 117 G HN 0.260 nan 8.290 nan 0.000 0.547 118 I N -0.377 120.223 120.570 0.049 0.000 2.286 118 I HA -0.044 4.126 4.170 0.000 0.000 0.245 118 I C 2.421 178.572 176.117 0.057 0.000 1.104 118 I CA 0.763 62.084 61.300 0.035 0.000 1.397 118 I CB -0.282 37.735 38.000 0.029 0.000 1.072 118 I HN 0.203 nan 8.210 nan 0.000 0.417 119 F N 2.052 121.987 119.950 -0.026 0.000 2.102 119 F HA -0.207 4.320 4.527 0.000 0.000 0.298 119 F C 2.183 177.971 175.800 -0.021 0.000 1.105 119 F CA 1.711 59.699 58.000 -0.020 0.000 1.239 119 F CB -0.348 38.644 39.000 -0.014 0.000 0.991 119 F HN -0.122 nan 8.300 nan 0.000 0.474 120 L N -0.022 121.129 121.223 -0.119 0.000 2.093 120 L HA -0.092 4.248 4.340 0.000 0.000 0.208 120 L C 2.807 179.555 176.870 -0.204 0.000 1.085 120 L CA 1.194 55.898 54.840 -0.226 0.000 0.755 120 L CB -1.588 40.460 42.059 -0.018 0.000 0.904 120 L HN 0.375 nan 8.230 nan 0.000 0.435 121 G N -0.699 108.028 108.800 -0.122 0.000 2.421 121 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 121 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 121 G C 1.629 176.443 174.900 -0.144 0.000 1.171 121 G CA 0.921 45.958 45.100 -0.104 0.000 0.775 121 G HN 0.383 nan 8.290 nan 0.000 0.543 122 C N -0.236 118.961 119.300 -0.172 0.000 2.429 122 C HA 0.047 4.507 4.460 0.000 0.000 0.277 122 C C 2.823 177.654 174.990 -0.266 0.000 1.262 122 C CA 0.909 59.806 59.018 -0.201 0.000 1.733 122 C CB -0.860 26.775 27.740 -0.175 0.000 2.010 122 C HN 0.542 nan 8.230 nan 0.000 0.483 123 R N 0.938 121.207 120.500 -0.385 0.000 2.105 123 R HA -0.134 4.206 4.340 0.000 0.000 0.239 123 R C 2.148 178.309 176.300 -0.232 0.000 1.135 123 R CA 1.741 57.605 56.100 -0.394 0.000 0.967 123 R CB -0.309 29.593 30.300 -0.665 0.000 0.861 123 R HN 0.518 nan 8.270 nan 0.000 0.442 124 A N 0.159 122.871 122.820 -0.180 0.000 1.930 124 A HA -0.067 4.253 4.320 0.000 0.000 0.215 124 A C 2.111 179.690 177.584 -0.008 0.000 1.176 124 A CA 1.336 53.324 52.037 -0.081 0.000 0.632 124 A CB -0.292 18.673 19.000 -0.058 0.000 0.819 124 A HN 0.332 nan 8.150 nan 0.000 0.445 125 V N -2.701 117.183 119.914 -0.050 0.000 2.878 125 V HA 0.046 4.166 4.120 0.000 0.000 0.250 125 V C 2.133 178.205 176.094 -0.038 0.000 1.075 125 V CA 1.113 63.413 62.300 0.000 0.000 1.096 125 V CB -0.773 31.014 31.823 -0.059 0.000 0.724 125 V HN 0.367 nan 8.190 nan 0.000 0.467 126 L N 0.208 121.345 121.223 -0.144 0.000 2.079 126 L HA -0.052 4.288 4.340 0.000 0.000 0.210 126 L C 0.209 176.994 176.870 -0.141 0.000 1.081 126 L CA 2.033 56.748 54.840 -0.208 0.000 0.752 126 L CB -1.689 40.143 42.059 -0.378 0.000 0.896 126 L HN 0.355 nan 8.230 nan 0.000 0.433 127 P HA -0.165 nan 4.420 nan 0.000 0.216 127 P C 1.337 178.504 177.300 -0.220 0.000 1.150 127 P CA 1.385 64.364 63.100 -0.201 0.000 0.837 127 P CB -0.091 31.428 31.700 -0.300 0.000 0.786 128 H N -1.694 117.341 119.070 -0.058 0.000 2.363 128 H HA 0.100 4.656 4.556 0.000 0.000 0.301 128 H C 2.000 177.299 175.328 -0.048 0.000 1.074 128 H CA 1.238 57.257 56.048 -0.048 0.000 1.354 128 H CB -0.634 29.096 29.762 -0.053 0.000 1.397 128 H HN 0.189 nan 8.280 nan 0.000 0.516 129 M N 0.267 119.895 119.600 0.047 0.000 2.175 129 M HA -0.109 4.371 4.480 0.000 0.000 0.264 129 M C 2.424 178.722 176.300 -0.002 0.000 1.063 129 M CA 1.109 56.408 55.300 0.000 0.000 1.119 129 M CB -0.173 32.399 32.600 -0.046 0.000 1.377 129 M HN 0.118 nan 8.290 nan 0.000 0.415 130 L N 0.018 121.234 121.223 -0.012 0.000 2.083 130 L HA -0.206 4.134 4.340 0.000 0.000 0.209 130 L C 2.466 179.342 176.870 0.010 0.000 1.083 130 L CA 1.003 55.851 54.840 0.013 0.000 0.752 130 L CB -0.534 41.541 42.059 0.026 0.000 0.899 130 L HN 0.352 nan 8.230 nan 0.000 0.433 131 L N -0.603 120.619 121.223 -0.002 0.000 2.056 131 L HA -0.250 4.090 4.340 0.000 0.000 0.207 131 L C 2.568 179.447 176.870 0.014 0.000 1.078 131 L CA 1.407 56.248 54.840 0.003 0.000 0.749 131 L CB -0.118 41.941 42.059 0.000 0.000 0.901 131 L HN 0.288 nan 8.230 nan 0.000 0.433 132 Q N -0.179 119.633 119.800 0.020 0.000 2.224 132 Q HA -0.024 4.316 4.340 0.000 0.000 0.203 132 Q C 1.420 177.427 176.000 0.011 0.000 0.970 132 Q CA 0.912 56.725 55.803 0.016 0.000 0.865 132 Q CB -0.001 28.745 28.738 0.014 0.000 0.922 132 Q HN 0.756 nan 8.270 nan 0.000 0.445 133 G N -0.145 108.663 108.800 0.014 0.000 2.143 133 G HA2 -0.199 3.761 3.960 0.000 0.000 0.249 133 G HA3 -0.199 3.761 3.960 0.000 0.000 0.249 133 G C -0.065 174.844 174.900 0.014 0.000 0.981 133 G CA 0.099 45.209 45.100 0.016 0.000 0.665 133 G HN 0.663 nan 8.290 nan 0.000 0.528 134 A N -1.594 121.230 122.820 0.007 0.000 2.582 134 A HA 1.015 5.335 4.320 0.000 0.000 0.297 134 A C -0.004 177.572 177.584 -0.012 0.000 1.059 134 A CA 0.422 52.459 52.037 0.001 0.000 0.705 134 A CB 1.118 20.117 19.000 -0.001 0.000 1.279 134 A HN 2.236 nan 8.150 nan 0.000 0.404 135 G N -0.485 108.302 108.800 -0.021 0.000 2.556 135 G HA2 0.659 4.619 3.960 0.000 0.000 0.294 135 G HA3 0.659 4.619 3.960 0.000 0.000 0.294 135 G C -1.900 172.974 174.900 -0.043 0.000 1.516 135 G CA -0.151 44.926 45.100 -0.039 0.000 0.824 135 G HN 1.477 nan 8.290 nan 0.000 0.535 136 V N 1.279 121.162 119.914 -0.052 0.000 2.638 136 V HA 0.640 4.760 4.120 0.000 0.000 0.306 136 V C -0.357 175.705 176.094 -0.052 0.000 1.052 136 V CA -0.630 61.643 62.300 -0.045 0.000 0.885 136 V CB 1.754 33.558 31.823 -0.032 0.000 0.999 136 V HN 0.685 nan 8.190 nan 0.000 0.424 137 I N 4.217 124.758 120.570 -0.047 0.000 2.436 137 I HA 0.560 4.730 4.170 0.000 0.000 0.289 137 I C -0.931 175.173 176.117 -0.022 0.000 1.010 137 I CA -0.879 60.393 61.300 -0.046 0.000 1.098 137 I CB 2.255 40.216 38.000 -0.064 0.000 1.266 137 I HN 0.266 nan 8.210 nan 0.000 0.434 138 V N 5.780 125.692 119.914 -0.004 0.000 2.409 138 V HA 0.395 4.515 4.120 0.000 0.000 0.291 138 V C -0.330 175.772 176.094 0.013 0.000 1.020 138 V CA -0.772 61.536 62.300 0.015 0.000 0.848 138 V CB 1.625 33.476 31.823 0.046 0.000 0.990 138 V HN 0.624 nan 8.190 nan 0.000 0.430 139 N N 4.395 123.101 118.700 0.009 0.000 2.430 139 N HA 0.471 5.211 4.740 0.000 0.000 0.292 139 N C -0.688 174.830 175.510 0.013 0.000 1.051 139 N CA -0.597 52.458 53.050 0.007 0.000 0.917 139 N CB 2.122 40.610 38.487 0.001 0.000 1.164 139 N HN 0.390 nan 8.380 nan 0.000 0.484 140 I N 2.154 122.732 120.570 0.013 0.000 2.281 140 I HA 0.218 4.388 4.170 0.000 0.000 0.293 140 I C 1.116 177.233 176.117 0.000 0.000 1.085 140 I CA -0.358 60.952 61.300 0.016 0.000 1.257 140 I CB -0.391 37.624 38.000 0.026 0.000 1.430 140 I HN 0.483 nan 8.210 nan 0.000 0.489 141 A N 5.148 127.966 122.820 -0.004 0.000 3.893 141 A HA 0.781 5.101 4.320 0.000 0.000 0.178 141 A C 0.466 178.037 177.584 -0.021 0.000 1.767 141 A CA 0.036 52.055 52.037 -0.029 0.000 1.675 141 A CB 0.567 19.555 19.000 -0.019 0.000 1.358 141 A HN 0.604 nan 8.150 nan 0.000 0.477 142 S N -3.721 111.973 115.700 -0.011 0.000 2.686 142 S HA 0.247 4.717 4.470 0.000 0.000 0.273 142 S C 0.392 175.009 174.600 0.030 0.000 1.060 142 S CA 0.115 58.326 58.200 0.017 0.000 0.845 142 S CB 0.425 63.653 63.200 0.046 0.000 1.086 142 S HN 1.782 nan 8.310 nan 0.000 0.461 143 V N 1.383 121.317 119.914 0.033 0.000 2.867 143 V HA 0.186 4.306 4.120 0.000 0.000 0.260 143 V C 2.226 178.393 176.094 0.122 0.000 1.099 143 V CA 2.075 64.418 62.300 0.072 0.000 1.122 143 V CB -1.559 30.293 31.823 0.047 0.000 0.708 143 V HN 1.189 nan 8.190 nan 0.000 0.490 144 A N 0.183 123.080 122.820 0.129 0.000 2.248 144 A HA 0.024 4.344 4.320 0.000 0.000 0.210 144 A C 2.269 179.899 177.584 0.077 0.000 1.174 144 A CA 1.398 53.537 52.037 0.170 0.000 0.750 144 A CB -0.648 18.503 19.000 0.250 0.000 0.780 144 A HN 0.564 nan 8.150 nan 0.000 0.478 145 S N -0.686 115.037 115.700 0.038 0.000 2.496 145 S HA 0.143 4.613 4.470 0.000 0.000 0.224 145 S C 1.405 176.033 174.600 0.047 0.000 0.996 145 S CA 0.765 58.975 58.200 0.016 0.000 0.927 145 S CB -0.088 63.113 63.200 0.002 0.000 0.774 145 S HN 0.595 nan 8.310 nan 0.000 0.524 146 L N 0.311 121.580 121.223 0.076 0.000 2.577 146 L HA 0.332 4.672 4.340 0.000 0.000 0.225 146 L C 0.258 177.189 176.870 0.101 0.000 1.053 146 L CA -0.095 54.794 54.840 0.082 0.000 0.866 146 L CB 0.296 42.406 42.059 0.086 0.000 1.132 146 L HN 0.153 nan 8.230 nan 0.000 0.486 147 V N -3.270 116.730 119.914 0.142 0.000 3.102 147 V HA 0.880 5.000 4.120 0.000 0.000 0.312 147 V C -0.505 175.703 176.094 0.188 0.000 1.135 147 V CA -1.021 61.372 62.300 0.156 0.000 1.022 147 V CB 1.600 33.540 31.823 0.197 0.000 1.056 147 V HN -0.031 nan 8.190 nan 0.000 0.436 148 A N 1.541 124.462 122.820 0.168 0.000 2.309 148 A HA 0.770 5.090 4.320 0.000 0.000 0.298 148 A C -0.877 176.848 177.584 0.234 0.000 1.165 148 A CA -0.328 51.824 52.037 0.191 0.000 0.821 148 A CB 0.470 19.549 19.000 0.131 0.000 1.102 148 A HN 0.985 nan 8.150 nan 0.000 0.500 149 F N 4.129 124.183 119.950 0.174 0.000 2.424 149 F HA 0.468 4.995 4.527 0.000 0.000 0.356 149 F C -1.948 173.940 175.800 0.146 0.000 1.110 149 F CA -2.247 55.858 58.000 0.175 0.000 1.161 149 F CB 1.079 40.183 39.000 0.172 0.000 1.115 149 F HN 0.343 nan 8.300 nan 0.000 0.507 150 P HA 0.201 nan 4.420 nan 0.000 0.268 150 P C 0.353 177.667 177.300 0.024 0.000 1.204 150 P CA 0.549 63.576 63.100 -0.122 0.000 0.768 150 P CB 0.596 32.173 31.700 -0.205 0.000 0.842 151 G N 2.155 111.013 108.800 0.097 0.000 2.168 151 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 151 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 151 G C 0.264 175.288 174.900 0.207 0.000 0.997 151 G CA -0.248 44.937 45.100 0.142 0.000 0.708 151 G HN 0.560 nan 8.290 nan 0.000 0.520 152 R N 0.191 120.851 120.500 0.266 0.000 2.655 152 R HA 0.439 4.779 4.340 0.000 0.000 0.261 152 R C 1.111 177.587 176.300 0.293 0.000 1.624 152 R CA 0.240 56.515 56.100 0.291 0.000 1.655 152 R CB 0.175 30.697 30.300 0.370 0.000 1.356 152 R HN 0.230 nan 8.270 nan 0.000 0.684 153 S N 0.573 116.408 115.700 0.226 0.000 2.345 153 S HA -0.093 4.377 4.470 0.000 0.000 0.220 153 S C 1.876 176.622 174.600 0.243 0.000 1.031 153 S CA 1.650 59.979 58.200 0.215 0.000 0.996 153 S CB 0.318 63.623 63.200 0.174 0.000 0.882 153 S HN 0.555 nan 8.310 nan 0.000 0.445 154 A N 0.138 123.115 122.820 0.263 0.000 1.902 154 A HA -0.085 4.235 4.320 0.000 0.000 0.217 154 A C 2.041 179.705 177.584 0.135 0.000 1.181 154 A CA 1.819 54.004 52.037 0.247 0.000 0.623 154 A CB -1.248 17.878 19.000 0.209 0.000 0.818 154 A HN 0.762 nan 8.150 nan 0.000 0.443 155 Y N 1.120 121.456 120.300 0.060 0.000 2.145 155 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 155 Y C 2.694 178.623 175.900 0.048 0.000 1.145 155 Y CA 2.420 60.538 58.100 0.030 0.000 1.148 155 Y CB -0.714 37.766 38.460 0.033 0.000 0.981 155 Y HN 0.304 nan 8.280 nan 0.000 0.507 156 T N -0.493 114.175 114.554 0.190 0.000 2.708 156 T HA -0.191 4.159 4.350 0.000 0.000 0.266 156 T C 1.758 176.472 174.700 0.024 0.000 1.037 156 T CA 2.128 64.300 62.100 0.119 0.000 1.146 156 T CB -0.644 68.357 68.868 0.222 0.000 0.865 156 T HN 0.428 nan 8.240 nan 0.000 0.435 157 T N 2.179 116.776 114.554 0.071 0.000 2.684 157 T HA -0.156 4.194 4.350 0.000 0.000 0.267 157 T C 2.472 177.157 174.700 -0.025 0.000 1.036 157 T CA 1.766 63.907 62.100 0.068 0.000 1.148 157 T CB -0.570 68.408 68.868 0.183 0.000 0.863 157 T HN 0.625 nan 8.240 nan 0.000 0.436 158 S N 1.553 117.190 115.700 -0.106 0.000 2.382 158 S HA -0.110 4.360 4.470 0.000 0.000 0.228 158 S C 1.964 176.459 174.600 -0.175 0.000 1.027 158 S CA 0.793 58.893 58.200 -0.166 0.000 0.991 158 S CB -0.284 62.785 63.200 -0.217 0.000 0.823 158 S HN 0.245 nan 8.310 nan 0.000 0.469 159 K N 1.307 121.559 120.400 -0.247 0.000 2.217 159 K HA 0.128 4.448 4.320 0.000 0.000 0.202 159 K C 2.319 178.860 176.600 -0.097 0.000 1.051 159 K CA 1.030 57.186 56.287 -0.218 0.000 0.952 159 K CB -1.196 31.110 32.500 -0.324 0.000 0.736 159 K HN 0.556 nan 8.250 nan 0.000 0.453 160 G N 1.255 110.020 108.800 -0.058 0.000 2.422 160 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 160 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 160 G C 1.678 176.568 174.900 -0.016 0.000 1.146 160 G CA 1.009 46.100 45.100 -0.016 0.000 0.769 160 G HN 0.356 nan 8.290 nan 0.000 0.547 161 A N 0.144 122.947 122.820 -0.028 0.000 1.930 161 A HA 0.139 4.459 4.320 0.000 0.000 0.217 161 A C 2.578 180.150 177.584 -0.019 0.000 1.175 161 A CA 1.624 53.648 52.037 -0.021 0.000 0.627 161 A CB -0.486 18.494 19.000 -0.032 0.000 0.815 161 A HN 0.235 nan 8.150 nan 0.000 0.443 162 V N -0.173 119.718 119.914 -0.038 0.000 2.343 162 V HA -0.238 3.882 4.120 0.000 0.000 0.247 162 V C 2.484 178.573 176.094 -0.010 0.000 1.051 162 V CA 1.956 64.240 62.300 -0.027 0.000 1.036 162 V CB -0.816 30.975 31.823 -0.053 0.000 0.654 162 V HN 0.594 nan 8.190 nan 0.000 0.451 163 L N -0.054 121.161 121.223 -0.012 0.000 2.046 163 L HA -0.155 4.185 4.340 0.000 0.000 0.208 163 L C 2.438 179.315 176.870 0.011 0.000 1.077 163 L CA 1.931 56.773 54.840 0.002 0.000 0.747 163 L CB -0.789 41.273 42.059 0.005 0.000 0.896 163 L HN 0.251 nan 8.230 nan 0.000 0.432 164 Q N -0.583 119.224 119.800 0.011 0.000 2.172 164 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 164 Q C 2.328 178.345 176.000 0.028 0.000 0.964 164 Q CA 1.681 57.495 55.803 0.018 0.000 0.855 164 Q CB -0.506 28.241 28.738 0.015 0.000 0.918 164 Q HN 0.621 nan 8.270 nan 0.000 0.444 165 L N 0.522 121.764 121.223 0.031 0.000 2.046 165 L HA -0.180 4.160 4.340 0.000 0.000 0.208 165 L C 1.992 178.892 176.870 0.051 0.000 1.077 165 L CA 1.418 56.290 54.840 0.053 0.000 0.747 165 L CB -0.375 41.721 42.059 0.061 0.000 0.896 165 L HN 0.159 nan 8.230 nan 0.000 0.432 166 T N 0.048 114.622 114.554 0.032 0.000 2.684 166 T HA -0.236 4.114 4.350 0.000 0.000 0.267 166 T C 1.819 176.538 174.700 0.032 0.000 1.036 166 T CA 1.920 64.035 62.100 0.026 0.000 1.148 166 T CB -0.169 68.709 68.868 0.015 0.000 0.863 166 T HN 0.373 nan 8.240 nan 0.000 0.436 167 K N 0.932 121.349 120.400 0.028 0.000 2.147 167 K HA -0.044 4.276 4.320 0.000 0.000 0.205 167 K C 2.762 179.386 176.600 0.040 0.000 1.049 167 K CA 1.221 57.523 56.287 0.026 0.000 0.936 167 K CB -0.273 32.239 32.500 0.019 0.000 0.722 167 K HN 0.231 nan 8.250 nan 0.000 0.446 168 S N 0.840 116.572 115.700 0.054 0.000 2.348 168 S HA -0.121 4.349 4.470 0.000 0.000 0.221 168 S C 2.069 176.743 174.600 0.123 0.000 1.033 168 S CA 1.210 59.454 58.200 0.073 0.000 1.010 168 S CB -0.205 63.045 63.200 0.083 0.000 0.891 168 S HN 0.077 nan 8.310 nan 0.000 0.442 169 V N 2.295 122.298 119.914 0.148 0.000 2.407 169 V HA -0.123 3.997 4.120 0.000 0.000 0.248 169 V C 2.917 179.151 176.094 0.232 0.000 1.055 169 V CA 1.750 64.194 62.300 0.240 0.000 1.049 169 V CB -1.433 30.437 31.823 0.079 0.000 0.662 169 V HN 0.635 nan 8.190 nan 0.000 0.455 170 A N -0.225 122.660 122.820 0.108 0.000 1.877 170 A HA -0.156 4.164 4.320 0.000 0.000 0.216 170 A C 2.396 180.014 177.584 0.057 0.000 1.186 170 A CA 2.090 54.168 52.037 0.068 0.000 0.620 170 A CB -0.690 18.321 19.000 0.019 0.000 0.822 170 A HN 0.330 nan 8.150 nan 0.000 0.443 171 V N 0.603 120.541 119.914 0.040 0.000 2.343 171 V HA -0.212 3.908 4.120 0.000 0.000 0.247 171 V C 1.994 178.071 176.094 -0.028 0.000 1.051 171 V CA 2.307 64.609 62.300 0.004 0.000 1.036 171 V CB -0.702 31.122 31.823 0.000 0.000 0.654 171 V HN 0.503 nan 8.190 nan 0.000 0.451 172 D N -1.465 118.909 120.400 -0.043 0.000 2.234 172 D HA -0.058 4.582 4.640 0.000 0.000 0.205 172 D C 1.549 177.587 176.300 -0.437 0.000 0.962 172 D CA 1.193 55.034 54.000 -0.264 0.000 0.855 172 D CB 0.039 40.603 40.800 -0.394 0.000 0.951 172 D HN 0.606 nan 8.370 nan 0.000 0.500 173 Y N -0.220 120.075 120.300 -0.009 0.000 2.500 173 Y HA 0.424 4.974 4.550 0.000 0.000 0.246 173 Y C 1.990 177.882 175.900 -0.014 0.000 1.146 173 Y CA -0.261 57.832 58.100 -0.012 0.000 1.230 173 Y CB 0.101 38.552 38.460 -0.014 0.000 1.214 173 Y HN -0.136 nan 8.280 nan 0.000 0.526 174 A N 0.493 123.370 122.820 0.096 0.000 1.940 174 A HA -0.126 4.194 4.320 0.000 0.000 0.219 174 A C 2.447 180.054 177.584 0.038 0.000 1.176 174 A CA 1.898 53.964 52.037 0.049 0.000 0.631 174 A CB -1.192 17.813 19.000 0.009 0.000 0.814 174 A HN 0.467 nan 8.150 nan 0.000 0.446 175 G N -1.500 107.313 108.800 0.022 0.000 2.598 175 G HA2 0.099 4.059 3.960 0.000 0.000 0.215 175 G HA3 0.099 4.059 3.960 0.000 0.000 0.215 175 G C 1.119 176.034 174.900 0.026 0.000 1.131 175 G CA 1.003 46.112 45.100 0.016 0.000 0.785 175 G HN 0.474 nan 8.290 nan 0.000 0.539 176 S N -0.391 115.338 115.700 0.050 0.000 2.575 176 S HA 0.418 4.888 4.470 0.000 0.000 0.237 176 S C 1.490 176.129 174.600 0.064 0.000 0.975 176 S CA 0.362 58.600 58.200 0.062 0.000 0.960 176 S CB 0.492 63.751 63.200 0.098 0.000 0.822 176 S HN 1.016 nan 8.310 nan 0.000 0.472 177 G N 1.389 110.221 108.800 0.054 0.000 2.141 177 G HA2 -0.216 3.744 3.960 0.000 0.000 0.231 177 G HA3 -0.216 3.744 3.960 0.000 0.000 0.231 177 G C -0.193 174.727 174.900 0.033 0.000 0.984 177 G CA -0.330 44.794 45.100 0.039 0.000 0.660 177 G HN 0.422 nan 8.290 nan 0.000 0.525 178 I N 0.355 120.956 120.570 0.052 0.000 2.437 178 I HA 0.609 4.779 4.170 0.000 0.000 0.298 178 I C 0.604 176.734 176.117 0.020 0.000 0.984 178 I CA -0.905 60.411 61.300 0.027 0.000 1.214 178 I CB 1.693 39.709 38.000 0.027 0.000 1.365 178 I HN 0.128 nan 8.210 nan 0.000 0.469 179 R N 4.766 125.261 120.500 -0.009 0.000 2.494 179 R HA 0.680 5.020 4.340 0.000 0.000 0.305 179 R C -1.811 174.474 176.300 -0.025 0.000 0.959 179 R CA -0.421 55.668 56.100 -0.019 0.000 0.864 179 R CB 1.583 31.863 30.300 -0.034 0.000 1.159 179 R HN 0.751 nan 8.270 nan 0.000 0.446 180 C N 5.544 124.833 119.300 -0.018 0.000 2.432 180 C HA 0.607 5.067 4.460 0.000 0.000 0.334 180 C C -1.366 173.617 174.990 -0.013 0.000 1.155 180 C CA -0.569 58.438 59.018 -0.017 0.000 1.335 180 C CB 0.483 28.219 27.740 -0.007 0.000 1.964 180 C HN 0.887 nan 8.230 nan 0.000 0.444 181 N N 2.534 121.226 118.700 -0.012 0.000 2.509 181 N HA 0.818 5.558 4.740 0.000 0.000 0.280 181 N C -1.066 174.449 175.510 0.008 0.000 1.306 181 N CA -0.370 52.678 53.050 -0.003 0.000 0.782 181 N CB 2.266 40.748 38.487 -0.009 0.000 1.493 181 N HN 0.845 nan 8.380 nan 0.000 0.498 182 A N 0.450 123.281 122.820 0.018 0.000 2.365 182 A HA 0.652 4.972 4.320 0.000 0.000 0.318 182 A C -0.641 176.963 177.584 0.034 0.000 1.091 182 A CA -0.558 51.492 52.037 0.021 0.000 0.763 182 A CB 1.060 20.069 19.000 0.015 0.000 1.248 182 A HN 0.313 nan 8.150 nan 0.000 0.442 183 V N 0.563 120.497 119.914 0.034 0.000 2.481 183 V HA 0.307 4.427 4.120 0.000 0.000 0.286 183 V C -0.332 175.779 176.094 0.029 0.000 1.042 183 V CA -0.352 61.972 62.300 0.041 0.000 0.928 183 V CB 1.210 33.058 31.823 0.042 0.000 0.986 183 V HN 0.930 nan 8.190 nan 0.000 0.462 184 C N 6.817 126.135 119.300 0.031 0.000 2.492 184 C HA 0.413 4.873 4.460 0.000 0.000 0.284 184 C C -2.411 172.589 174.990 0.017 0.000 1.082 184 C CA -1.393 57.639 59.018 0.025 0.000 1.555 184 C CB 0.058 27.818 27.740 0.033 0.000 1.798 184 C HN 0.648 nan 8.230 nan 0.000 0.413 185 P HA 0.274 nan 4.420 nan 0.000 0.275 185 P C 0.550 177.819 177.300 -0.051 0.000 1.228 185 P CA 0.582 63.673 63.100 -0.014 0.000 0.786 185 P CB 0.866 32.558 31.700 -0.014 0.000 0.927 186 G N 1.577 110.330 108.800 -0.079 0.000 3.086 186 G HA2 0.305 4.265 3.960 0.000 0.000 0.159 186 G HA3 0.305 4.265 3.960 0.000 0.000 0.159 186 G C -0.374 174.404 174.900 -0.204 0.000 1.654 186 G CA -0.118 44.870 45.100 -0.187 0.000 1.078 186 G HN 0.442 nan 8.290 nan 0.000 0.558 187 M N 1.207 120.686 119.600 -0.201 0.000 2.105 187 M HA 0.430 4.910 4.480 0.000 0.000 0.350 187 M C -1.121 175.116 176.300 -0.105 0.000 1.308 187 M CA -0.637 54.565 55.300 -0.164 0.000 1.108 187 M CB 0.241 32.777 32.600 -0.107 0.000 1.622 187 M HN 0.081 nan 8.290 nan 0.000 0.468 188 I N 3.609 124.114 120.570 -0.108 0.000 2.530 188 I HA 0.326 4.496 4.170 0.000 0.000 0.297 188 I C -0.308 175.762 176.117 -0.079 0.000 1.011 188 I CA -0.691 60.564 61.300 -0.074 0.000 1.107 188 I CB 1.606 39.572 38.000 -0.058 0.000 1.285 188 I HN 0.633 nan 8.210 nan 0.000 0.436 189 E N 4.558 124.721 120.200 -0.062 0.000 2.070 189 E HA 0.380 4.730 4.350 0.000 0.000 0.282 189 E C -0.466 176.106 176.600 -0.046 0.000 1.104 189 E CA -0.043 56.320 56.400 -0.061 0.000 0.876 189 E CB 0.392 30.063 29.700 -0.049 0.000 1.055 189 E HN 0.776 nan 8.360 nan 0.000 0.401 190 T N 0.990 115.517 114.554 -0.046 0.000 2.787 190 T HA 0.414 4.764 4.350 0.000 0.000 0.297 190 T C -2.170 172.525 174.700 -0.008 0.000 1.221 190 T CA -1.721 60.364 62.100 -0.025 0.000 1.006 190 T CB 1.294 70.150 68.868 -0.020 0.000 1.328 190 T HN 0.030 nan 8.240 nan 0.000 0.509 191 P HA 0.074 nan 4.420 nan 0.000 0.221 191 P C 1.526 178.864 177.300 0.063 0.000 1.145 191 P CA 1.073 64.192 63.100 0.031 0.000 0.795 191 P CB -0.081 31.633 31.700 0.024 0.000 0.775 192 M N -1.685 117.943 119.600 0.047 0.000 2.254 192 M HA -0.064 4.416 4.480 0.000 0.000 0.265 192 M C 1.589 177.977 176.300 0.147 0.000 1.066 192 M CA 1.932 57.276 55.300 0.073 0.000 1.123 192 M CB -0.574 32.036 32.600 0.016 0.000 1.388 192 M HN 0.041 nan 8.290 nan 0.000 0.425 193 T N -3.858 110.717 114.554 0.035 0.000 2.985 193 T HA 0.068 4.418 4.350 0.000 0.000 0.254 193 T C 1.481 176.047 174.700 -0.222 0.000 1.021 193 T CA -0.180 61.858 62.100 -0.103 0.000 0.957 193 T CB 0.009 68.772 68.868 -0.175 0.000 1.047 193 T HN 0.293 nan 8.240 nan 0.000 0.511 194 Q N 0.479 120.241 119.800 -0.063 0.000 2.173 194 Q HA -0.163 4.177 4.340 0.000 0.000 0.208 194 Q C 2.084 178.032 176.000 -0.087 0.000 0.989 194 Q CA 2.289 58.054 55.803 -0.064 0.000 0.872 194 Q CB -0.309 28.435 28.738 0.011 0.000 0.909 194 Q HN 0.902 nan 8.270 nan 0.000 0.420 195 W N 0.730 122.016 121.300 -0.024 0.000 2.338 195 W HA -0.239 4.421 4.660 0.000 0.000 0.304 195 W C 1.732 178.247 176.519 -0.008 0.000 1.212 195 W CA 1.343 58.679 57.345 -0.015 0.000 1.264 195 W CB -0.923 28.526 29.460 -0.018 0.000 1.142 195 W HN 0.157 nan 8.180 nan 0.000 0.512 196 R N 1.234 120.780 120.500 -1.590 0.000 2.055 196 R HA -0.065 4.275 4.340 0.000 0.000 0.226 196 R C 2.602 178.542 176.300 -0.600 0.000 1.135 196 R CA 1.576 56.782 56.100 -1.489 0.000 0.959 196 R CB -0.708 28.537 30.300 -1.757 0.000 0.854 196 R HN 0.236 nan 8.270 nan 0.000 0.431 197 L N 1.216 122.167 121.223 -0.454 0.000 2.353 197 L HA -0.141 4.199 4.340 0.000 0.000 0.220 197 L C 1.324 178.102 176.870 -0.153 0.000 1.133 197 L CA 0.798 55.495 54.840 -0.239 0.000 0.798 197 L CB -0.342 41.606 42.059 -0.185 0.000 0.922 197 L HN 0.211 nan 8.230 nan 0.000 0.445 198 D N -0.273 120.042 120.400 -0.142 0.000 2.317 198 D HA -0.050 4.590 4.640 0.000 0.000 0.211 198 D C 0.687 176.956 176.300 -0.051 0.000 0.966 198 D CA 0.706 54.666 54.000 -0.068 0.000 0.876 198 D CB 0.079 40.862 40.800 -0.028 0.000 0.927 198 D HN 0.431 nan 8.370 nan 0.000 0.519 199 Q N 0.703 120.458 119.800 -0.076 0.000 2.360 199 Q HA 0.180 4.520 4.340 0.000 0.000 0.254 199 Q C -1.825 174.147 176.000 -0.048 0.000 0.975 199 Q CA -1.753 54.024 55.803 -0.043 0.000 0.912 199 Q CB 1.777 30.497 28.738 -0.030 0.000 1.212 199 Q HN -0.085 nan 8.270 nan 0.000 0.452 200 P HA -0.291 nan 4.420 nan 0.000 0.217 200 P C 0.410 177.697 177.300 -0.022 0.000 1.158 200 P CA 1.622 64.708 63.100 -0.024 0.000 0.887 200 P CB 0.354 32.047 31.700 -0.012 0.000 0.792 201 E N -0.617 119.574 120.200 -0.015 0.000 2.110 201 E HA -0.129 4.221 4.350 0.000 0.000 0.193 201 E C 2.039 178.629 176.600 -0.017 0.000 0.988 201 E CA 1.010 57.405 56.400 -0.009 0.000 0.804 201 E CB -1.293 28.409 29.700 0.003 0.000 0.745 201 E HN 0.253 nan 8.360 nan 0.000 0.458 202 L N 0.194 121.395 121.223 -0.036 0.000 2.131 202 L HA 0.031 4.371 4.340 0.000 0.000 0.206 202 L C 2.736 179.570 176.870 -0.060 0.000 1.087 202 L CA 0.963 55.770 54.840 -0.056 0.000 0.767 202 L CB -0.367 41.616 42.059 -0.127 0.000 0.917 202 L HN 0.076 nan 8.230 nan 0.000 0.441 203 R N 0.695 121.151 120.500 -0.072 0.000 2.081 203 R HA -0.232 4.108 4.340 0.000 0.000 0.235 203 R C 1.931 178.217 176.300 -0.022 0.000 1.131 203 R CA 2.209 58.274 56.100 -0.057 0.000 0.960 203 R CB -0.179 30.084 30.300 -0.061 0.000 0.856 203 R HN 0.319 nan 8.270 nan 0.000 0.436 204 D N -0.250 120.139 120.400 -0.017 0.000 2.144 204 D HA -0.227 4.413 4.640 0.000 0.000 0.199 204 D C 2.005 178.307 176.300 0.003 0.000 0.984 204 D CA 1.319 55.316 54.000 -0.006 0.000 0.834 204 D CB 0.022 40.818 40.800 -0.006 0.000 0.955 204 D HN 0.322 nan 8.370 nan 0.000 0.465 205 Q N -0.268 119.533 119.800 0.001 0.000 2.050 205 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 205 Q C 2.177 178.194 176.000 0.029 0.000 0.980 205 Q CA 1.488 57.296 55.803 0.007 0.000 0.840 205 Q CB -0.191 28.549 28.738 0.003 0.000 0.898 205 Q HN 0.300 nan 8.270 nan 0.000 0.424 206 V N 0.357 120.301 119.914 0.051 0.000 2.453 206 V HA -0.170 3.950 4.120 0.000 0.000 0.247 206 V C 2.138 178.305 176.094 0.121 0.000 1.048 206 V CA 1.223 63.596 62.300 0.122 0.000 1.049 206 V CB -0.248 31.666 31.823 0.151 0.000 0.672 206 V HN 0.436 nan 8.190 nan 0.000 0.457 207 L N 0.373 121.636 121.223 0.067 0.000 2.187 207 L HA -0.140 4.200 4.340 0.000 0.000 0.213 207 L C 2.649 179.546 176.870 0.045 0.000 1.100 207 L CA 1.502 56.375 54.840 0.055 0.000 0.765 207 L CB -0.700 41.374 42.059 0.025 0.000 0.904 207 L HN 0.446 nan 8.230 nan 0.000 0.437 208 A N -0.410 122.428 122.820 0.029 0.000 2.125 208 A HA -0.147 4.173 4.320 0.000 0.000 0.219 208 A C 2.204 179.784 177.584 -0.006 0.000 1.156 208 A CA 1.191 53.233 52.037 0.007 0.000 0.671 208 A CB -0.332 18.666 19.000 -0.003 0.000 0.794 208 A HN 0.369 nan 8.150 nan 0.000 0.459 209 R N -1.064 119.444 120.500 0.012 0.000 2.432 209 R HA 0.370 4.710 4.340 0.000 0.000 0.260 209 R C -0.786 175.503 176.300 -0.019 0.000 0.935 209 R CA -0.021 56.040 56.100 -0.065 0.000 1.080 209 R CB 0.302 30.519 30.300 -0.140 0.000 1.155 209 R HN 0.409 nan 8.270 nan 0.000 0.531 210 I N 1.279 121.900 120.570 0.085 0.000 2.390 210 I HA 0.229 4.399 4.170 0.000 0.000 0.283 210 I C -1.886 174.266 176.117 0.059 0.000 1.016 210 I CA -2.440 58.938 61.300 0.129 0.000 1.151 210 I CB 2.075 40.171 38.000 0.160 0.000 1.293 210 I HN -0.259 nan 8.210 nan 0.000 0.458 211 P HA -0.228 nan 4.420 nan 0.000 0.216 211 P C 1.418 178.732 177.300 0.024 0.000 1.150 211 P CA 1.222 64.334 63.100 0.020 0.000 0.843 211 P CB 0.210 31.918 31.700 0.014 0.000 0.787 212 Q N -0.331 119.490 119.800 0.035 0.000 2.437 212 Q HA -0.112 4.228 4.340 0.000 0.000 0.210 212 Q C -0.020 175.993 176.000 0.022 0.000 0.972 212 Q CA 0.684 56.502 55.803 0.026 0.000 0.903 212 Q CB -0.324 28.431 28.738 0.028 0.000 0.967 212 Q HN -0.127 nan 8.270 nan 0.000 0.486 213 K N 1.373 121.790 120.400 0.028 0.000 3.096 213 K HA -0.194 4.126 4.320 0.000 0.000 0.266 213 K C -1.165 175.445 176.600 0.017 0.000 1.043 213 K CA 1.559 57.859 56.287 0.022 0.000 0.758 213 K CB -2.026 30.482 32.500 0.013 0.000 1.260 213 K HN 0.765 nan 8.250 nan 0.000 0.481 214 E N -0.989 119.224 120.200 0.021 0.000 2.392 214 E HA 0.502 4.852 4.350 0.000 0.000 0.279 214 E C -0.558 176.049 176.600 0.011 0.000 0.964 214 E CA -1.176 55.231 56.400 0.011 0.000 0.777 214 E CB 1.404 31.108 29.700 0.006 0.000 1.249 214 E HN -0.108 nan 8.360 nan 0.000 0.449 215 I N 1.729 122.298 120.570 -0.003 0.000 2.385 215 I HA 0.342 4.512 4.170 0.000 0.000 0.294 215 I C 1.059 177.165 176.117 -0.018 0.000 0.988 215 I CA -0.068 61.223 61.300 -0.014 0.000 1.265 215 I CB 0.905 38.887 38.000 -0.030 0.000 1.388 215 I HN 0.806 nan 8.210 nan 0.000 0.480 216 G N 4.101 112.887 108.800 -0.024 0.000 2.651 216 G HA2 0.482 4.442 3.960 0.000 0.000 0.260 216 G HA3 0.482 4.442 3.960 0.000 0.000 0.260 216 G C -0.065 174.819 174.900 -0.027 0.000 1.216 216 G CA -0.107 44.979 45.100 -0.023 0.000 0.913 216 G HN 0.720 nan 8.290 nan 0.000 0.535 217 T N -3.596 110.945 114.554 -0.022 0.000 2.916 217 T HA 0.596 4.946 4.350 0.000 0.000 0.292 217 T C 1.300 175.989 174.700 -0.019 0.000 1.064 217 T CA 0.226 62.314 62.100 -0.021 0.000 1.011 217 T CB 1.712 70.570 68.868 -0.017 0.000 1.152 217 T HN 0.918 nan 8.240 nan 0.000 0.510 218 A N 0.792 123.602 122.820 -0.018 0.000 1.972 218 A HA 0.259 4.579 4.320 0.000 0.000 0.219 218 A C 2.505 180.082 177.584 -0.012 0.000 1.169 218 A CA 1.786 53.815 52.037 -0.014 0.000 0.635 218 A CB -1.435 17.555 19.000 -0.015 0.000 0.810 218 A HN 1.298 nan 8.150 nan 0.000 0.446 219 A N -0.712 122.101 122.820 -0.013 0.000 1.930 219 A HA -0.178 4.142 4.320 0.000 0.000 0.217 219 A C 2.089 179.663 177.584 -0.017 0.000 1.175 219 A CA 1.567 53.596 52.037 -0.014 0.000 0.627 219 A CB -0.459 18.534 19.000 -0.010 0.000 0.815 219 A HN 0.651 nan 8.150 nan 0.000 0.443 220 Q N -0.608 119.183 119.800 -0.015 0.000 2.123 220 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 220 Q C 2.068 178.061 176.000 -0.011 0.000 0.966 220 Q CA 1.375 57.169 55.803 -0.016 0.000 0.845 220 Q CB -0.243 28.486 28.738 -0.015 0.000 0.907 220 Q HN 0.487 nan 8.270 nan 0.000 0.439 221 V N 0.903 120.812 119.914 -0.009 0.000 2.358 221 V HA -0.264 3.856 4.120 0.000 0.000 0.246 221 V C 2.240 178.332 176.094 -0.003 0.000 1.047 221 V CA 1.827 64.127 62.300 -0.001 0.000 1.035 221 V CB -0.877 30.947 31.823 0.002 0.000 0.658 221 V HN 0.393 nan 8.190 nan 0.000 0.452 222 A N -0.344 122.467 122.820 -0.016 0.000 1.972 222 A HA -0.245 4.075 4.320 0.000 0.000 0.219 222 A C 1.990 179.539 177.584 -0.058 0.000 1.169 222 A CA 1.897 53.908 52.037 -0.043 0.000 0.635 222 A CB -0.562 18.406 19.000 -0.053 0.000 0.810 222 A HN 0.540 nan 8.150 nan 0.000 0.446 223 D N 0.196 120.576 120.400 -0.034 0.000 2.104 223 D HA -0.094 4.546 4.640 0.000 0.000 0.194 223 D C 2.254 178.567 176.300 0.021 0.000 0.994 223 D CA 1.617 55.604 54.000 -0.023 0.000 0.830 223 D CB -0.407 40.379 40.800 -0.022 0.000 0.959 223 D HN 0.428 nan 8.370 nan 0.000 0.452 224 A N 0.580 123.419 122.820 0.032 0.000 1.930 224 A HA -0.112 4.208 4.320 0.000 0.000 0.217 224 A C 2.555 180.209 177.584 0.116 0.000 1.175 224 A CA 1.094 53.188 52.037 0.093 0.000 0.627 224 A CB -0.646 18.392 19.000 0.064 0.000 0.815 224 A HN 0.141 nan 8.150 nan 0.000 0.443 225 V N -0.036 119.904 119.914 0.043 0.000 2.295 225 V HA -0.279 3.841 4.120 0.000 0.000 0.246 225 V C 2.671 178.751 176.094 -0.023 0.000 1.049 225 V CA 1.986 64.300 62.300 0.024 0.000 1.024 225 V CB -0.675 31.155 31.823 0.012 0.000 0.648 225 V HN 0.490 nan 8.190 nan 0.000 0.447 226 M N -0.817 118.721 119.600 -0.104 0.000 2.159 226 M HA -0.152 4.328 4.480 0.000 0.000 0.263 226 M C 2.184 178.473 176.300 -0.019 0.000 1.063 226 M CA 1.786 56.984 55.300 -0.171 0.000 1.110 226 M CB -1.357 31.113 32.600 -0.216 0.000 1.374 226 M HN 0.478 nan 8.290 nan 0.000 0.411 227 F N 1.298 121.206 119.950 -0.070 0.000 2.102 227 F HA -0.147 4.380 4.527 0.000 0.000 0.298 227 F C 1.997 177.790 175.800 -0.012 0.000 1.105 227 F CA 1.492 59.471 58.000 -0.035 0.000 1.239 227 F CB -0.531 38.455 39.000 -0.024 0.000 0.991 227 F HN 0.011 nan 8.300 nan 0.000 0.474 228 L N -0.035 121.079 121.223 -0.183 0.000 2.275 228 L HA -0.108 4.232 4.340 0.000 0.000 0.215 228 L C 2.493 179.253 176.870 -0.182 0.000 1.119 228 L CA 0.946 55.626 54.840 -0.268 0.000 0.790 228 L CB -0.950 41.079 42.059 -0.049 0.000 0.919 228 L HN 0.310 nan 8.230 nan 0.000 0.443 229 A N -0.485 122.283 122.820 -0.087 0.000 2.178 229 A HA 0.308 4.628 4.320 0.000 0.000 0.211 229 A C 1.237 178.804 177.584 -0.028 0.000 1.157 229 A CA 0.688 52.725 52.037 0.001 0.000 0.780 229 A CB -0.289 18.814 19.000 0.172 0.000 0.828 229 A HN 0.351 nan 8.150 nan 0.000 0.476 230 G N -0.739 108.001 108.800 -0.101 0.000 2.887 230 G HA2 0.414 4.374 3.960 0.000 0.000 0.277 230 G HA3 0.414 4.374 3.960 0.000 0.000 0.277 230 G C 0.471 175.312 174.900 -0.099 0.000 1.346 230 G CA 0.273 45.329 45.100 -0.074 0.000 1.058 230 G HN 0.323 nan 8.290 nan 0.000 0.535 231 E N -0.673 119.498 120.200 -0.048 0.000 2.401 231 E HA -0.101 4.249 4.350 0.000 0.000 0.199 231 E C 0.150 176.733 176.600 -0.030 0.000 1.023 231 E CA 1.114 57.495 56.400 -0.031 0.000 0.859 231 E CB 0.040 29.736 29.700 -0.007 0.000 0.780 231 E HN 0.273 nan 8.360 nan 0.000 0.523 232 D N 0.590 120.961 120.400 -0.048 0.000 2.339 232 D HA 0.140 4.780 4.640 0.000 0.000 0.217 232 D C 0.461 176.694 176.300 -0.111 0.000 1.050 232 D CA 0.514 54.528 54.000 0.025 0.000 0.856 232 D CB 1.044 41.976 40.800 0.220 0.000 0.922 232 D HN 0.320 nan 8.370 nan 0.000 0.518 233 A N 0.340 122.970 122.820 -0.317 0.000 2.643 233 A HA 0.145 4.465 4.320 0.000 0.000 0.295 233 A C 1.688 179.185 177.584 -0.145 0.000 1.065 233 A CA -0.141 51.662 52.037 -0.390 0.000 0.986 233 A CB -0.364 18.130 19.000 -0.844 0.000 1.212 233 A HN 0.079 nan 8.150 nan 0.000 0.516 234 T N -3.610 110.918 114.554 -0.043 0.000 2.929 234 T HA -0.184 4.166 4.350 0.000 0.000 0.271 234 T C 1.224 175.998 174.700 0.123 0.000 1.085 234 T CA 1.715 63.828 62.100 0.023 0.000 1.125 234 T CB -0.411 68.478 68.868 0.036 0.000 0.874 234 T HN 0.390 nan 8.240 nan 0.000 0.494 235 Y N 1.198 121.480 120.300 -0.031 0.000 2.507 235 Y HA 0.508 5.058 4.550 0.000 0.000 0.254 235 Y C 0.158 176.055 175.900 -0.005 0.000 1.171 235 Y CA -1.665 56.430 58.100 -0.009 0.000 1.238 235 Y CB 0.484 38.949 38.460 0.008 0.000 1.148 235 Y HN 0.019 nan 8.280 nan 0.000 0.525 236 V N 2.675 122.577 119.914 -0.020 0.000 2.385 236 V HA 0.276 4.396 4.120 0.000 0.000 0.269 236 V C -0.326 175.708 176.094 -0.099 0.000 1.043 236 V CA -0.322 61.938 62.300 -0.065 0.000 0.906 236 V CB 0.707 32.502 31.823 -0.048 0.000 0.995 236 V HN 0.252 nan 8.190 nan 0.000 0.467 237 N N 3.013 121.641 118.700 -0.120 0.000 2.406 237 N HA 0.453 5.193 4.740 0.000 0.000 0.283 237 N C 0.365 175.834 175.510 -0.068 0.000 1.074 237 N CA 0.441 53.437 53.050 -0.091 0.000 0.916 237 N CB 2.119 40.540 38.487 -0.110 0.000 1.639 237 N HN 0.832 nan 8.380 nan 0.000 0.485 238 G N 0.872 109.652 108.800 -0.033 0.000 2.160 238 G HA2 -0.083 3.877 3.960 0.000 0.000 0.251 238 G HA3 -0.083 3.877 3.960 0.000 0.000 0.251 238 G C 0.077 174.971 174.900 -0.010 0.000 1.008 238 G CA 0.550 45.640 45.100 -0.016 0.000 0.724 238 G HN 0.877 nan 8.290 nan 0.000 0.514 239 A N -0.692 122.123 122.820 -0.007 0.000 2.281 239 A HA 1.012 5.332 4.320 0.000 0.000 0.329 239 A C 0.381 177.979 177.584 0.024 0.000 1.122 239 A CA 0.346 52.389 52.037 0.010 0.000 0.850 239 A CB 1.551 20.561 19.000 0.017 0.000 1.207 239 A HN 2.028 nan 8.150 nan 0.000 0.495 240 A N 1.016 123.856 122.820 0.033 0.000 2.273 240 A HA 0.585 4.905 4.320 0.000 0.000 0.315 240 A C -0.625 176.990 177.584 0.052 0.000 1.256 240 A CA -0.329 51.731 52.037 0.039 0.000 0.851 240 A CB 0.258 19.279 19.000 0.034 0.000 1.172 240 A HN 1.148 nan 8.150 nan 0.000 0.508 241 L N 4.851 126.112 121.223 0.063 0.000 2.259 241 L HA 0.491 4.831 4.340 0.000 0.000 0.288 241 L C -0.983 175.920 176.870 0.055 0.000 1.051 241 L CA -0.567 54.318 54.840 0.075 0.000 0.824 241 L CB 0.775 42.904 42.059 0.117 0.000 1.206 241 L HN 0.429 nan 8.230 nan 0.000 0.429 242 V N 6.787 126.729 119.914 0.048 0.000 2.461 242 V HA 0.239 4.359 4.120 0.000 0.000 0.275 242 V C 0.382 176.498 176.094 0.035 0.000 1.047 242 V CA -0.066 62.260 62.300 0.045 0.000 0.955 242 V CB 1.316 33.172 31.823 0.055 0.000 0.988 242 V HN 0.804 nan 8.190 nan 0.000 0.471 243 M N 6.123 125.740 119.600 0.028 0.000 1.960 243 M HA 0.372 4.852 4.480 0.000 0.000 0.271 243 M C -0.897 175.413 176.300 0.016 0.000 0.862 243 M CA -0.365 54.946 55.300 0.017 0.000 0.854 243 M CB 0.746 33.352 32.600 0.010 0.000 1.575 243 M HN 0.851 nan 8.290 nan 0.000 0.375 244 D N 1.425 121.846 120.400 0.034 0.000 2.651 244 D HA 0.191 4.831 4.640 0.000 0.000 0.280 244 D C 0.824 177.175 176.300 0.086 0.000 1.496 244 D CA 0.307 54.335 54.000 0.047 0.000 0.792 244 D CB -0.106 40.738 40.800 0.074 0.000 1.144 244 D HN 0.772 nan 8.370 nan 0.000 0.470 245 G N 0.666 109.501 108.800 0.059 0.000 2.258 245 G HA2 -0.027 3.933 3.960 0.000 0.000 0.274 245 G HA3 -0.027 3.933 3.960 0.000 0.000 0.274 245 G C 1.097 176.047 174.900 0.082 0.000 1.021 245 G CA 0.972 46.109 45.100 0.062 0.000 0.798 245 G HN 1.528 nan 8.290 nan 0.000 0.507 246 A N -3.113 119.761 122.820 0.090 0.000 3.028 246 A HA -0.265 4.055 4.320 0.000 0.000 0.248 246 A C 1.251 178.908 177.584 0.121 0.000 1.316 246 A CA 1.784 53.872 52.037 0.085 0.000 1.003 246 A CB -2.147 16.881 19.000 0.046 0.000 1.148 246 A HN 1.973 nan 8.150 nan 0.000 0.828 247 Y N 1.709 122.028 120.300 0.032 0.000 2.151 247 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 247 Y C 2.573 178.499 175.900 0.044 0.000 1.166 247 Y CA 3.311 61.437 58.100 0.043 0.000 1.163 247 Y CB -0.240 38.259 38.460 0.064 0.000 0.974 247 Y HN 0.834 nan 8.280 nan 0.000 0.511 248 T N -2.459 112.257 114.554 0.270 0.000 3.129 248 T HA 0.315 4.665 4.350 0.000 0.000 0.251 248 T C 1.521 176.262 174.700 0.068 0.000 1.117 248 T CA 0.331 62.530 62.100 0.166 0.000 1.034 248 T CB -0.174 68.806 68.868 0.186 0.000 0.968 248 T HN 0.337 nan 8.240 nan 0.000 0.526 249 A N 0.418 123.266 122.820 0.047 0.000 2.251 249 A HA 0.621 4.941 4.320 0.000 0.000 0.209 249 A C 0.783 178.365 177.584 -0.003 0.000 1.187 249 A CA -0.274 51.777 52.037 0.024 0.000 0.823 249 A CB -0.191 18.825 19.000 0.027 0.000 0.846 249 A HN 0.679 nan 8.150 nan 0.000 0.486 250 I N 0.000 120.551 120.570 -0.032 0.000 2.984 250 I HA 0.000 4.170 4.170 0.000 0.000 0.288 250 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 250 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494