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 2vuu_1_G DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SRXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.006 176.000 0.010 0.000 1.003 3 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 3 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 4 Q N 1.382 121.183 119.800 0.002 0.000 2.230 4 Q HA 0.426 4.766 4.340 -0.000 0.000 0.253 4 Q C -0.333 175.647 176.000 -0.033 0.000 0.919 4 Q CA -0.478 55.310 55.803 -0.024 0.000 0.908 4 Q CB 1.244 29.964 28.738 -0.030 0.000 1.245 4 Q HN 0.105 nan 8.270 nan 0.000 0.437 5 K N 2.032 122.353 120.400 -0.132 0.000 2.350 5 K HA 0.255 4.575 4.320 -0.000 0.000 0.279 5 K C 0.103 176.708 176.600 0.009 0.000 1.027 5 K CA 0.041 56.105 56.287 -0.372 0.000 0.969 5 K CB 0.687 32.837 32.500 -0.583 0.000 0.954 5 K HN 0.436 nan 8.250 nan 0.000 0.474 6 K N 0.596 121.191 120.400 0.324 0.000 2.354 6 K HA 0.415 4.735 4.320 -0.000 0.000 0.238 6 K C -0.259 176.592 176.600 0.419 0.000 1.068 6 K CA -0.831 55.687 56.287 0.385 0.000 0.925 6 K CB 0.981 33.671 32.500 0.317 0.000 1.286 6 K HN 0.333 nan 8.250 nan 0.000 0.500 7 T N 1.542 116.303 114.554 0.346 0.000 2.767 7 T HA 0.444 4.794 4.350 -0.000 0.000 0.288 7 T C -0.108 174.604 174.700 0.020 0.000 0.963 7 T CA -0.508 61.675 62.100 0.138 0.000 1.019 7 T CB 0.169 69.023 68.868 -0.024 0.000 0.923 7 T HN 0.273 nan 8.240 nan 0.000 0.468 8 I N 2.450 123.009 120.570 -0.018 0.000 2.378 8 I HA 0.587 4.757 4.170 -0.000 0.000 0.291 8 I C 0.349 176.440 176.117 -0.043 0.000 0.992 8 I CA -1.138 60.101 61.300 -0.103 0.000 1.154 8 I CB 1.500 39.377 38.000 -0.206 0.000 1.315 8 I HN 0.607 nan 8.210 nan 0.000 0.448 9 A N 6.678 129.476 122.820 -0.035 0.000 2.301 9 A HA 0.817 5.137 4.320 -0.000 0.000 0.298 9 A C -0.437 177.110 177.584 -0.063 0.000 1.185 9 A CA -0.365 51.618 52.037 -0.091 0.000 0.830 9 A CB 0.764 19.629 19.000 -0.225 0.000 1.112 9 A HN 0.506 nan 8.150 nan 0.000 0.508 10 V N 2.426 122.305 119.914 -0.059 0.000 2.971 10 V HA 0.668 4.788 4.120 -0.000 0.000 0.309 10 V C -0.083 175.996 176.094 -0.024 0.000 1.130 10 V CA -0.569 61.732 62.300 0.002 0.000 0.964 10 V CB 1.565 33.438 31.823 0.083 0.000 1.029 10 V HN 1.173 nan 8.190 nan 0.000 0.427 11 V N -0.010 119.891 119.914 -0.021 0.000 3.113 11 V HA 0.773 4.893 4.120 -0.000 0.000 0.316 11 V C 0.384 176.493 176.094 0.024 0.000 1.125 11 V CA -0.595 61.704 62.300 -0.003 0.000 1.026 11 V CB 1.476 33.295 31.823 -0.006 0.000 1.080 11 V HN 1.210 nan 8.190 nan 0.000 0.444 12 N N -0.037 118.689 118.700 0.042 0.000 2.735 12 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 12 N C 1.035 176.586 175.510 0.069 0.000 1.083 12 N CA 1.633 54.715 53.050 0.053 0.000 0.703 12 N CB -1.033 37.474 38.487 0.032 0.000 1.005 12 N HN 1.571 nan 8.380 nan 0.000 0.550 13 A N -0.653 122.206 122.820 0.065 0.000 1.971 13 A HA -0.267 4.053 4.320 -0.000 0.000 0.222 13 A C 2.231 179.849 177.584 0.056 0.000 1.182 13 A CA 2.662 54.733 52.037 0.058 0.000 0.649 13 A CB -1.243 17.777 19.000 0.035 0.000 0.818 13 A HN 0.980 nan 8.150 nan 0.000 0.458 14 T N -2.379 112.215 114.554 0.067 0.000 3.160 14 T HA 0.343 4.693 4.350 -0.000 0.000 0.257 14 T C 1.020 175.760 174.700 0.066 0.000 1.147 14 T CA 0.364 62.504 62.100 0.066 0.000 1.064 14 T CB -0.538 68.383 68.868 0.089 0.000 0.949 14 T HN 0.589 nan 8.240 nan 0.000 0.526 15 G N 0.769 109.613 108.800 0.073 0.000 2.636 15 G HA2 0.273 4.233 3.960 -0.000 0.000 0.246 15 G HA3 0.273 4.233 3.960 -0.000 0.000 0.246 15 G C 0.695 175.636 174.900 0.070 0.000 1.216 15 G CA -0.829 44.321 45.100 0.083 0.000 0.854 15 G HN 0.293 nan 8.290 nan 0.000 0.572 16 R N -0.255 120.286 120.500 0.069 0.000 2.120 16 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 16 R C 2.745 179.005 176.300 -0.066 0.000 1.123 16 R CA 1.649 57.739 56.100 -0.017 0.000 0.975 16 R CB -0.082 30.168 30.300 -0.084 0.000 0.866 16 R HN 0.684 nan 8.270 nan 0.000 0.446 17 Q N 0.038 119.840 119.800 0.003 0.000 1.965 17 Q HA -0.084 4.255 4.340 -0.000 0.000 0.200 17 Q C 2.333 178.329 176.000 -0.005 0.000 0.981 17 Q CA 1.438 57.244 55.803 0.006 0.000 0.834 17 Q CB -0.255 28.618 28.738 0.226 0.000 0.900 17 Q HN 0.323 nan 8.270 nan 0.000 0.426 18 A N 1.536 124.462 122.820 0.176 0.000 1.869 18 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 18 A C 2.376 179.971 177.584 0.018 0.000 1.203 18 A CA 2.266 54.402 52.037 0.164 0.000 0.638 18 A CB -1.329 17.782 19.000 0.185 0.000 0.831 18 A HN 0.461 nan 8.150 nan 0.000 0.450 19 A N -1.217 121.610 122.820 0.011 0.000 1.948 19 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 19 A C 2.479 180.026 177.584 -0.062 0.000 1.177 19 A CA 2.468 54.494 52.037 -0.018 0.000 0.636 19 A CB -1.037 17.960 19.000 -0.004 0.000 0.815 19 A HN 0.601 nan 8.150 nan 0.000 0.449 20 S N -0.934 114.710 115.700 -0.094 0.000 2.356 20 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 20 S C 1.925 176.419 174.600 -0.177 0.000 1.032 20 S CA 1.556 59.673 58.200 -0.139 0.000 1.005 20 S CB -0.442 62.656 63.200 -0.169 0.000 0.867 20 S HN 0.556 nan 8.310 nan 0.000 0.449 21 L N 1.840 122.936 121.223 -0.213 0.000 1.994 21 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 21 L C 2.078 178.862 176.870 -0.142 0.000 1.071 21 L CA 1.751 56.454 54.840 -0.228 0.000 0.745 21 L CB -0.727 41.149 42.059 -0.304 0.000 0.892 21 L HN 0.405 nan 8.230 nan 0.000 0.431 22 I N -0.594 119.919 120.570 -0.095 0.000 2.151 22 I HA -0.381 3.789 4.170 -0.000 0.000 0.243 22 I C 2.715 178.790 176.117 -0.070 0.000 1.080 22 I CA 1.610 62.872 61.300 -0.064 0.000 1.339 22 I CB -0.414 37.564 38.000 -0.036 0.000 1.039 22 I HN 0.321 nan 8.210 nan 0.000 0.409 23 R N 0.209 120.662 120.500 -0.078 0.000 2.082 23 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 23 R C 2.294 178.542 176.300 -0.086 0.000 1.136 23 R CA 1.763 57.817 56.100 -0.077 0.000 0.935 23 R CB -0.694 29.556 30.300 -0.082 0.000 0.842 23 R HN 0.222 nan 8.270 nan 0.000 0.430 24 V N 1.052 120.897 119.914 -0.116 0.000 2.287 24 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 24 V C 2.488 178.538 176.094 -0.073 0.000 1.053 24 V CA 2.048 64.272 62.300 -0.126 0.000 1.027 24 V CB -0.863 30.844 31.823 -0.195 0.000 0.646 24 V HN 0.458 nan 8.190 nan 0.000 0.447 25 A N -0.009 122.768 122.820 -0.071 0.000 1.877 25 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 25 A C 2.429 180.045 177.584 0.054 0.000 1.186 25 A CA 2.204 54.231 52.037 -0.015 0.000 0.620 25 A CB -0.856 18.075 19.000 -0.115 0.000 0.822 25 A HN 0.581 nan 8.150 nan 0.000 0.443 26 A N -0.151 122.661 122.820 -0.014 0.000 1.902 26 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 26 A C 2.519 180.074 177.584 -0.050 0.000 1.181 26 A CA 2.102 54.116 52.037 -0.039 0.000 0.623 26 A CB -1.080 17.886 19.000 -0.058 0.000 0.818 26 A HN 1.104 nan 8.150 nan 0.000 0.443 27 A N -0.006 122.787 122.820 -0.046 0.000 1.908 27 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 27 A C 2.205 179.762 177.584 -0.044 0.000 1.181 27 A CA 2.302 54.309 52.037 -0.050 0.000 0.627 27 A CB -1.223 17.743 19.000 -0.055 0.000 0.818 27 A HN 1.181 nan 8.150 nan 0.000 0.445 28 V N -3.914 115.988 119.914 -0.020 0.000 3.217 28 V HA 0.468 4.588 4.120 -0.000 0.000 0.264 28 V C 1.426 177.467 176.094 -0.088 0.000 1.135 28 V CA 1.119 63.404 62.300 -0.025 0.000 1.142 28 V CB -0.670 31.173 31.823 0.033 0.000 0.754 28 V HN 1.519 nan 8.190 nan 0.000 0.484 29 G N -1.035 107.702 108.800 -0.105 0.000 2.183 29 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.168 29 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.168 29 G C -0.061 174.693 174.900 -0.243 0.000 1.008 29 G CA 0.008 44.998 45.100 -0.183 0.000 0.677 29 G HN 0.650 nan 8.290 nan 0.000 0.498 30 H N 0.035 119.042 119.070 -0.105 0.000 2.505 30 H HA 0.521 5.077 4.556 -0.000 0.000 0.355 30 H C -0.027 175.216 175.328 -0.143 0.000 1.179 30 H CA 0.063 56.074 56.048 -0.063 0.000 1.343 30 H CB 0.906 30.640 29.762 -0.047 0.000 1.501 30 H HN 0.363 nan 8.280 nan 0.000 0.569 31 H N -0.258 118.885 119.070 0.121 0.000 2.479 31 H HA 0.353 4.909 4.556 -0.000 0.000 0.335 31 H C -0.495 174.850 175.328 0.027 0.000 1.142 31 H CA -0.459 55.619 56.048 0.050 0.000 1.234 31 H CB 1.201 30.985 29.762 0.038 0.000 1.503 31 H HN 0.127 nan 8.280 nan 0.000 0.510 32 V N 3.716 123.690 119.914 0.099 0.000 2.483 32 V HA 0.389 4.509 4.120 -0.000 0.000 0.297 32 V C -0.274 175.832 176.094 0.020 0.000 1.027 32 V CA -0.881 61.440 62.300 0.035 0.000 0.855 32 V CB 1.528 33.347 31.823 -0.007 0.000 0.995 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 R N 3.261 123.781 120.500 0.033 0.000 2.239 33 R HA 0.782 5.122 4.340 -0.000 0.000 0.332 33 R C -0.307 176.027 176.300 0.057 0.000 0.988 33 R CA -0.199 55.952 56.100 0.085 0.000 0.859 33 R CB 1.763 32.166 30.300 0.172 0.000 1.148 33 R HN 0.815 nan 8.270 nan 0.000 0.482 34 A N 2.413 125.237 122.820 0.006 0.000 2.355 34 A HA 0.355 4.675 4.320 -0.000 0.000 0.324 34 A C -0.989 176.641 177.584 0.075 0.000 1.117 34 A CA -0.679 51.370 52.037 0.019 0.000 0.785 34 A CB 1.735 20.725 19.000 -0.018 0.000 1.254 34 A HN 0.494 nan 8.150 nan 0.000 0.453 35 Q N 1.361 121.208 119.800 0.078 0.000 2.293 35 Q HA 0.575 4.915 4.340 -0.000 0.000 0.261 35 Q C -1.179 174.867 176.000 0.077 0.000 0.960 35 Q CA -0.425 55.441 55.803 0.104 0.000 0.882 35 Q CB 1.474 30.254 28.738 0.069 0.000 1.275 35 Q HN 1.071 nan 8.270 nan 0.000 0.445 36 V N 1.814 121.776 119.914 0.081 0.000 2.823 36 V HA 0.398 4.518 4.120 -0.000 0.000 0.312 36 V C 0.723 176.880 176.094 0.105 0.000 1.072 36 V CA -0.336 62.018 62.300 0.090 0.000 0.937 36 V CB 1.353 33.202 31.823 0.043 0.000 1.013 36 V HN 1.016 nan 8.190 nan 0.000 0.430 37 H N 1.474 120.562 119.070 0.030 0.000 2.436 37 H HA 0.404 4.960 4.556 -0.000 0.000 0.294 37 H C 0.886 176.230 175.328 0.026 0.000 1.048 37 H CA 1.034 57.100 56.048 0.029 0.000 1.353 37 H CB 0.374 30.153 29.762 0.027 0.000 1.414 37 H HN 0.840 nan 8.280 nan 0.000 0.536 38 S N -1.033 114.280 115.700 -0.645 0.000 2.537 38 S HA 0.279 4.749 4.470 -0.000 0.000 0.271 38 S C 0.068 174.532 174.600 -0.226 0.000 1.148 38 S CA -0.890 56.998 58.200 -0.521 0.000 0.868 38 S CB 1.121 63.837 63.200 -0.808 0.000 1.115 38 S HN 0.322 nan 8.310 nan 0.000 0.461 39 L N 2.323 123.466 121.223 -0.134 0.000 2.558 39 L HA 0.256 4.596 4.340 -0.000 0.000 0.225 39 L C 0.493 177.332 176.870 -0.052 0.000 1.128 39 L CA 0.490 55.287 54.840 -0.072 0.000 0.868 39 L CB -0.129 41.897 42.059 -0.055 0.000 1.006 39 L HN 0.456 nan 8.230 nan 0.000 0.454 40 K N 1.265 121.627 120.400 -0.064 0.000 2.276 40 K HA 0.533 4.853 4.320 -0.000 0.000 0.285 40 K C 0.117 176.717 176.600 0.000 0.000 1.062 40 K CA -0.037 56.234 56.287 -0.028 0.000 0.918 40 K CB 1.124 33.608 32.500 -0.026 0.000 1.055 40 K HN 0.112 nan 8.250 nan 0.000 0.477 41 G N 1.478 110.287 108.800 0.015 0.000 2.329 41 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.308 41 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.308 41 G C -0.305 174.612 174.900 0.028 0.000 1.587 41 G CA -0.922 44.200 45.100 0.037 0.000 0.978 41 G HN 0.450 nan 8.290 nan 0.000 0.685 42 L N 1.614 122.857 121.223 0.034 0.000 1.956 42 L HA -0.009 4.331 4.340 -0.000 0.000 0.216 42 L C 2.748 179.631 176.870 0.021 0.000 1.073 42 L CA 2.223 57.078 54.840 0.026 0.000 0.762 42 L CB -0.534 41.544 42.059 0.032 0.000 0.889 42 L HN 0.657 nan 8.230 nan 0.000 0.433 43 I N 0.311 120.899 120.570 0.031 0.000 2.208 43 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 43 I C 2.775 178.901 176.117 0.015 0.000 1.097 43 I CA 1.501 62.816 61.300 0.024 0.000 1.363 43 I CB -2.177 35.844 38.000 0.036 0.000 1.051 43 I HN 0.423 nan 8.210 nan 0.000 0.413 44 A N 0.743 123.576 122.820 0.021 0.000 1.892 44 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 44 A C 2.269 179.847 177.584 -0.011 0.000 1.188 44 A CA 2.011 54.051 52.037 0.006 0.000 0.631 44 A CB -0.757 18.246 19.000 0.004 0.000 0.822 44 A HN 0.526 nan 8.150 nan 0.000 0.447 45 E N -0.857 119.338 120.200 -0.008 0.000 2.150 45 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 45 E C 2.047 178.637 176.600 -0.017 0.000 0.985 45 E CA 0.975 57.366 56.400 -0.014 0.000 0.814 45 E CB -0.106 29.588 29.700 -0.009 0.000 0.752 45 E HN 0.830 nan 8.360 nan 0.000 0.466 46 E N 1.153 121.346 120.200 -0.011 0.000 2.007 46 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 46 E C 2.140 178.726 176.600 -0.024 0.000 0.999 46 E CA 1.036 57.427 56.400 -0.015 0.000 0.811 46 E CB -0.067 29.628 29.700 -0.010 0.000 0.762 46 E HN 0.172 nan 8.360 nan 0.000 0.450 47 L N 0.550 121.759 121.223 -0.024 0.000 2.043 47 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 47 L C 2.938 179.781 176.870 -0.046 0.000 1.075 47 L CA 1.682 56.501 54.840 -0.034 0.000 0.752 47 L CB -0.638 41.403 42.059 -0.029 0.000 0.891 47 L HN 0.328 nan 8.230 nan 0.000 0.432 48 Q N 0.166 119.938 119.800 -0.046 0.000 2.181 48 Q HA -0.221 4.119 4.340 -0.000 0.000 0.205 48 Q C 2.271 178.240 176.000 -0.051 0.000 0.980 48 Q CA 1.814 57.583 55.803 -0.058 0.000 0.862 48 Q CB -0.057 28.650 28.738 -0.052 0.000 0.905 48 Q HN 0.529 nan 8.270 nan 0.000 0.429 49 A N 0.530 123.326 122.820 -0.040 0.000 1.897 49 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 49 A C 0.950 178.510 177.584 -0.040 0.000 1.181 49 A CA 0.349 52.364 52.037 -0.036 0.000 0.620 49 A CB -0.489 18.494 19.000 -0.029 0.000 0.821 49 A HN 0.425 nan 8.150 nan 0.000 0.443 50 I N 1.080 121.625 120.570 -0.043 0.000 2.828 50 I HA -0.048 4.122 4.170 -0.000 0.000 0.292 50 I C -1.311 174.775 176.117 -0.052 0.000 1.206 50 I CA -1.054 60.218 61.300 -0.047 0.000 1.420 50 I CB 0.364 38.334 38.000 -0.050 0.000 1.368 50 I HN 0.136 nan 8.210 nan 0.000 0.556 51 P HA -0.234 nan 4.420 nan 0.000 0.210 51 P C 0.397 177.661 177.300 -0.059 0.000 1.151 51 P CA 1.809 64.877 63.100 -0.053 0.000 0.949 51 P CB 0.003 31.669 31.700 -0.057 0.000 0.786 52 N N -1.252 117.395 118.700 -0.088 0.000 2.416 52 N HA 0.128 4.868 4.740 -0.000 0.000 0.215 52 N C -0.808 174.671 175.510 -0.052 0.000 1.208 52 N CA -0.361 52.627 53.050 -0.103 0.000 0.834 52 N CB -0.049 38.260 38.487 -0.297 0.000 1.072 52 N HN -0.024 nan 8.380 nan 0.000 0.472 53 V N 0.621 120.501 119.914 -0.055 0.000 2.398 53 V HA 0.294 4.414 4.120 -0.000 0.000 0.286 53 V C 0.212 176.242 176.094 -0.107 0.000 1.026 53 V CA -0.534 61.726 62.300 -0.066 0.000 0.868 53 V CB 1.747 33.528 31.823 -0.069 0.000 0.982 53 V HN 0.016 nan 8.190 nan 0.000 0.443 54 T N 6.544 121.002 114.554 -0.161 0.000 2.786 54 T HA 0.646 4.996 4.350 -0.000 0.000 0.283 54 T C -0.360 174.008 174.700 -0.553 0.000 0.992 54 T CA -0.267 61.632 62.100 -0.336 0.000 0.954 54 T CB 0.871 69.529 68.868 -0.349 0.000 0.934 54 T HN 0.339 nan 8.240 nan 0.000 0.440 55 L N 3.111 123.998 121.223 -0.560 0.000 2.344 55 L HA 0.679 5.019 4.340 -0.000 0.000 0.272 55 L C -0.995 175.447 176.870 -0.713 0.000 1.035 55 L CA -0.891 53.656 54.840 -0.489 0.000 0.807 55 L CB 1.001 42.926 42.059 -0.224 0.000 1.237 55 L HN 0.545 nan 8.230 nan 0.000 0.442 56 F N 0.758 120.692 119.950 -0.026 0.000 2.553 56 F HA 0.314 4.841 4.527 -0.000 0.000 0.335 56 F C 0.031 175.818 175.800 -0.020 0.000 1.148 56 F CA -0.573 57.411 58.000 -0.025 0.000 0.963 56 F CB 1.541 40.519 39.000 -0.036 0.000 1.217 56 F HN 0.376 nan 8.300 nan 0.000 0.441 57 Q N 2.761 122.635 119.800 0.124 0.000 2.322 57 Q HA 0.670 5.010 4.340 -0.000 0.000 0.256 57 Q C -0.215 175.824 176.000 0.064 0.000 0.960 57 Q CA -0.193 55.645 55.803 0.058 0.000 0.934 57 Q CB 1.196 29.937 28.738 0.005 0.000 1.200 57 Q HN 0.975 nan 8.270 nan 0.000 0.435 58 G N 3.818 112.655 108.800 0.062 0.000 2.322 58 G HA2 0.291 4.251 3.960 -0.000 0.000 0.295 58 G HA3 0.291 4.251 3.960 -0.000 0.000 0.295 58 G C -3.253 171.690 174.900 0.071 0.000 1.369 58 G CA -0.833 44.301 45.100 0.056 0.000 0.821 58 G HN 0.516 nan 8.290 nan 0.000 0.536 59 P HA 0.483 nan 4.420 nan 0.000 0.287 59 P C 0.178 177.511 177.300 0.055 0.000 1.270 59 P CA -0.620 62.521 63.100 0.069 0.000 0.844 59 P CB 2.179 33.915 31.700 0.059 0.000 1.068 60 L N 1.256 122.512 121.223 0.056 0.000 2.202 60 L HA 0.125 4.465 4.340 -0.000 0.000 0.205 60 L C 1.430 178.326 176.870 0.044 0.000 1.083 60 L CA 0.627 55.498 54.840 0.050 0.000 0.790 60 L CB -1.165 40.927 42.059 0.056 0.000 0.942 60 L HN 0.297 nan 8.230 nan 0.000 0.452 61 L N 1.857 123.103 121.223 0.040 0.000 2.615 61 L HA -0.016 4.324 4.340 -0.000 0.000 0.271 61 L C 0.582 177.468 176.870 0.026 0.000 1.183 61 L CA 0.704 55.563 54.840 0.031 0.000 0.933 61 L CB -1.019 41.058 42.059 0.029 0.000 1.199 61 L HN 0.488 nan 8.230 nan 0.000 0.487 62 N N 1.850 120.563 118.700 0.022 0.000 2.741 62 N HA -0.280 4.460 4.740 -0.000 0.000 0.251 62 N C -0.375 175.146 175.510 0.020 0.000 1.112 62 N CA 0.868 53.928 53.050 0.017 0.000 0.750 62 N CB -1.051 37.445 38.487 0.015 0.000 1.119 62 N HN 0.702 nan 8.380 nan 0.000 0.561 63 N N 0.481 119.196 118.700 0.024 0.000 2.918 63 N HA 0.291 5.031 4.740 -0.000 0.000 0.270 63 N C 0.488 176.012 175.510 0.023 0.000 1.536 63 N CA -0.348 52.715 53.050 0.021 0.000 0.877 63 N CB 0.707 39.208 38.487 0.022 0.000 1.190 63 N HN 0.003 nan 8.380 nan 0.000 0.492 64 V N 1.947 121.876 119.914 0.025 0.000 2.809 64 V HA 0.027 4.147 4.120 -0.000 0.000 0.256 64 V C -0.981 175.125 176.094 0.021 0.000 1.080 64 V CA 0.881 63.202 62.300 0.035 0.000 1.102 64 V CB -0.848 30.995 31.823 0.034 0.000 0.705 64 V HN 0.425 nan 8.190 nan 0.000 0.475 65 P HA -0.139 nan 4.420 nan 0.000 0.217 65 P C 1.988 179.257 177.300 -0.052 0.000 1.150 65 P CA 1.245 64.335 63.100 -0.018 0.000 0.832 65 P CB 0.085 31.775 31.700 -0.017 0.000 0.787 66 L N -1.584 119.607 121.223 -0.052 0.000 2.044 66 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 66 L C 2.269 179.066 176.870 -0.121 0.000 1.075 66 L CA 1.631 56.406 54.840 -0.108 0.000 0.747 66 L CB -0.543 41.483 42.059 -0.055 0.000 0.903 66 L HN -0.122 nan 8.230 nan 0.000 0.435 67 M N -0.423 119.163 119.600 -0.023 0.000 2.106 67 M HA -0.261 4.219 4.480 -0.000 0.000 0.259 67 M C 1.773 178.147 176.300 0.123 0.000 1.068 67 M CA 1.821 57.153 55.300 0.052 0.000 1.100 67 M CB -0.816 31.893 32.600 0.182 0.000 1.351 67 M HN 0.295 nan 8.290 nan 0.000 0.404 68 D N 0.099 120.551 120.400 0.087 0.000 2.123 68 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 68 D C 1.986 178.289 176.300 0.005 0.000 0.992 68 D CA 1.701 55.755 54.000 0.091 0.000 0.833 68 D CB -0.334 40.484 40.800 0.030 0.000 0.954 68 D HN 0.360 nan 8.370 nan 0.000 0.455 69 T N 1.405 115.876 114.554 -0.138 0.000 2.737 69 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 69 T C 2.033 176.514 174.700 -0.364 0.000 1.038 69 T CA 0.368 62.294 62.100 -0.289 0.000 1.144 69 T CB -0.387 68.193 68.868 -0.481 0.000 0.866 69 T HN 0.023 nan 8.240 nan 0.000 0.434 70 L N 0.622 121.592 121.223 -0.422 0.000 2.021 70 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 70 L C 1.717 178.384 176.870 -0.340 0.000 1.074 70 L CA 1.889 56.480 54.840 -0.414 0.000 0.760 70 L CB -0.668 41.069 42.059 -0.538 0.000 0.889 70 L HN 0.204 nan 8.230 nan 0.000 0.433 71 F N -0.196 119.733 119.950 -0.036 0.000 2.780 71 F HA 0.087 4.614 4.527 -0.000 0.000 0.299 71 F C 1.141 176.921 175.800 -0.034 0.000 1.146 71 F CA -0.252 57.742 58.000 -0.011 0.000 1.428 71 F CB -0.662 38.351 39.000 0.022 0.000 1.115 71 F HN 0.089 nan 8.300 nan 0.000 0.583 72 E N 0.459 120.706 120.200 0.078 0.000 2.415 72 E HA 0.206 4.556 4.350 -0.000 0.000 0.260 72 E C 1.299 177.896 176.600 -0.004 0.000 1.016 72 E CA 0.613 57.031 56.400 0.030 0.000 0.924 72 E CB 0.082 29.776 29.700 -0.010 0.000 0.961 72 E HN 0.423 nan 8.360 nan 0.000 0.459 73 G N 2.563 111.345 108.800 -0.030 0.000 2.168 73 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 73 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 73 G C 0.229 174.954 174.900 -0.292 0.000 0.997 73 G CA 0.167 45.193 45.100 -0.124 0.000 0.708 73 G HN 0.716 nan 8.290 nan 0.000 0.520 74 A N -0.965 121.751 122.820 -0.172 0.000 2.310 74 A HA 0.793 5.113 4.320 -0.000 0.000 0.299 74 A C 0.536 177.998 177.584 -0.204 0.000 1.147 74 A CA 0.371 52.302 52.037 -0.176 0.000 0.818 74 A CB 0.578 19.619 19.000 0.069 0.000 1.096 74 A HN 0.569 nan 8.150 nan 0.000 0.495 75 H N 1.106 120.222 119.070 0.076 0.000 2.855 75 H HA 0.398 4.954 4.556 -0.000 0.000 0.259 75 H C -0.074 175.294 175.328 0.066 0.000 0.972 75 H CA 0.054 56.146 56.048 0.072 0.000 1.213 75 H CB 0.317 30.111 29.762 0.053 0.000 1.451 75 H HN 0.475 nan 8.280 nan 0.000 0.484 76 L N -0.141 121.127 121.223 0.075 0.000 2.257 76 L HA 0.878 5.218 4.340 -0.000 0.000 0.257 76 L C -0.953 175.912 176.870 -0.009 0.000 1.033 76 L CA -1.455 53.339 54.840 -0.076 0.000 0.835 76 L CB 2.229 43.897 42.059 -0.651 0.000 1.398 76 L HN 0.037 nan 8.230 nan 0.000 0.429 77 A N 0.908 123.764 122.820 0.060 0.000 2.547 77 A HA 0.553 4.873 4.320 -0.000 0.000 0.298 77 A C -1.925 175.762 177.584 0.172 0.000 1.062 77 A CA -0.318 51.765 52.037 0.078 0.000 0.748 77 A CB 1.077 20.101 19.000 0.040 0.000 1.288 77 A HN 0.569 nan 8.150 nan 0.000 0.396 78 F N 4.871 124.840 119.950 0.032 0.000 2.403 78 F HA 0.701 5.228 4.527 -0.000 0.000 0.355 78 F C -1.011 174.744 175.800 -0.074 0.000 1.119 78 F CA -0.881 57.118 58.000 -0.001 0.000 1.007 78 F CB 0.691 39.720 39.000 0.049 0.000 1.194 78 F HN 0.394 nan 8.300 nan 0.000 0.443 79 I N 5.302 125.407 120.570 -0.775 0.000 2.362 79 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 79 I C -0.923 174.727 176.117 -0.779 0.000 0.994 79 I CA -0.670 60.300 61.300 -0.551 0.000 1.158 79 I CB 1.250 39.205 38.000 -0.074 0.000 1.315 79 I HN 0.622 nan 8.210 nan 0.000 0.451 80 N N 4.413 122.744 118.700 -0.615 0.000 2.609 80 N HA 0.254 4.994 4.740 -0.000 0.000 0.268 80 N C -0.357 175.051 175.510 -0.170 0.000 1.106 80 N CA -0.346 52.430 53.050 -0.457 0.000 0.823 80 N CB 1.058 39.324 38.487 -0.367 0.000 1.263 80 N HN 0.669 nan 8.380 nan 0.000 0.533 81 T N -0.118 114.384 114.554 -0.086 0.000 2.868 81 T HA 0.517 4.867 4.350 -0.000 0.000 0.292 81 T C 0.155 174.862 174.700 0.012 0.000 1.028 81 T CA -0.231 61.875 62.100 0.010 0.000 1.059 81 T CB 1.169 70.089 68.868 0.086 0.000 0.991 81 T HN 0.269 nan 8.240 nan 0.000 0.531 82 T N 1.295 115.861 114.554 0.020 0.000 2.893 82 T HA 0.394 4.744 4.350 -0.000 0.000 0.291 82 T C 1.428 176.135 174.700 0.012 0.000 1.028 82 T CA -0.814 61.295 62.100 0.014 0.000 0.995 82 T CB 1.841 70.706 68.868 -0.006 0.000 1.051 82 T HN 0.673 nan 8.240 nan 0.000 0.470 83 S N 1.703 117.408 115.700 0.008 0.000 2.374 83 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 83 S C 1.921 176.513 174.600 -0.014 0.000 1.037 83 S CA 1.418 59.620 58.200 0.003 0.000 1.024 83 S CB -0.310 62.881 63.200 -0.015 0.000 0.861 83 S HN 0.733 nan 8.310 nan 0.000 0.456 84 Q N 1.018 120.794 119.800 -0.040 0.000 2.439 84 Q HA 0.163 4.503 4.340 -0.000 0.000 0.211 84 Q C 2.043 178.017 176.000 -0.043 0.000 0.978 84 Q CA 1.051 56.822 55.803 -0.053 0.000 0.897 84 Q CB -0.355 28.328 28.738 -0.092 0.000 0.956 84 Q HN 0.642 nan 8.270 nan 0.000 0.483 85 A N 0.052 122.857 122.820 -0.024 0.000 2.132 85 A HA 0.485 4.805 4.320 -0.000 0.000 0.213 85 A C 1.117 178.710 177.584 0.015 0.000 1.154 85 A CA 0.895 52.930 52.037 -0.003 0.000 0.753 85 A CB 0.097 19.103 19.000 0.011 0.000 0.826 85 A HN 0.413 nan 8.150 nan 0.000 0.469 86 G N -0.601 108.208 108.800 0.014 0.000 2.236 86 G HA2 0.029 3.989 3.960 -0.000 0.000 0.231 86 G HA3 0.029 3.989 3.960 -0.000 0.000 0.231 86 G C -1.374 173.541 174.900 0.025 0.000 1.334 86 G CA -0.108 45.004 45.100 0.020 0.000 1.137 86 G HN 0.156 nan 8.290 nan 0.000 0.482 87 D N 1.297 121.712 120.400 0.025 0.000 2.357 87 D HA 0.256 4.896 4.640 -0.000 0.000 0.265 87 D C 1.536 177.856 176.300 0.033 0.000 1.334 87 D CA 0.222 54.237 54.000 0.026 0.000 0.984 87 D CB 0.475 41.284 40.800 0.015 0.000 1.077 87 D HN 0.477 nan 8.370 nan 0.000 0.514 88 E N 2.454 122.684 120.200 0.050 0.000 2.209 88 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 88 E C 1.734 178.373 176.600 0.064 0.000 0.993 88 E CA 0.723 57.168 56.400 0.075 0.000 0.819 88 E CB 0.322 30.085 29.700 0.105 0.000 0.745 88 E HN 0.643 nan 8.360 nan 0.000 0.477 89 I N 0.519 121.108 120.570 0.031 0.000 2.277 89 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 89 I C 2.515 178.585 176.117 -0.078 0.000 1.094 89 I CA 0.648 61.936 61.300 -0.020 0.000 1.393 89 I CB -0.243 37.748 38.000 -0.016 0.000 1.078 89 I HN 0.067 nan 8.210 nan 0.000 0.417 90 A N 1.260 124.051 122.820 -0.049 0.000 1.858 90 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 90 A C 2.291 179.843 177.584 -0.055 0.000 1.190 90 A CA 1.614 53.614 52.037 -0.062 0.000 0.617 90 A CB -0.869 18.115 19.000 -0.027 0.000 0.827 90 A HN 0.348 nan 8.150 nan 0.000 0.443 91 I N -0.442 120.123 120.570 -0.009 0.000 2.252 91 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 91 I C 2.702 178.842 176.117 0.038 0.000 1.102 91 I CA 1.103 62.418 61.300 0.026 0.000 1.385 91 I CB -0.568 37.462 38.000 0.050 0.000 1.064 91 I HN 0.413 nan 8.210 nan 0.000 0.414 92 G N 0.694 109.511 108.800 0.029 0.000 2.418 92 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 92 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 92 G C 1.749 176.594 174.900 -0.091 0.000 1.158 92 G CA 0.583 45.704 45.100 0.035 0.000 0.771 92 G HN 0.301 nan 8.290 nan 0.000 0.545 93 K N 0.103 120.352 120.400 -0.251 0.000 2.025 93 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 93 K C 2.174 178.634 176.600 -0.233 0.000 1.049 93 K CA 1.201 57.169 56.287 -0.531 0.000 0.933 93 K CB -0.148 31.901 32.500 -0.753 0.000 0.714 93 K HN 0.095 nan 8.250 nan 0.000 0.438 94 D N 1.197 121.533 120.400 -0.107 0.000 2.104 94 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 94 D C 1.965 178.308 176.300 0.072 0.000 0.994 94 D CA 1.021 55.016 54.000 -0.008 0.000 0.830 94 D CB -0.217 40.593 40.800 0.016 0.000 0.959 94 D HN 0.066 nan 8.370 nan 0.000 0.452 95 L N 0.531 121.836 121.223 0.136 0.000 2.012 95 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 95 L C 2.525 179.509 176.870 0.189 0.000 1.073 95 L CA 1.360 56.382 54.840 0.303 0.000 0.748 95 L CB -0.440 41.853 42.059 0.389 0.000 0.891 95 L HN -0.021 nan 8.230 nan 0.000 0.431 96 A N -0.280 122.600 122.820 0.099 0.000 1.933 96 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 96 A C 1.902 179.438 177.584 -0.080 0.000 1.175 96 A CA 2.071 54.065 52.037 -0.072 0.000 0.628 96 A CB -0.524 18.462 19.000 -0.024 0.000 0.814 96 A HN 0.377 nan 8.150 nan 0.000 0.444 97 D N 0.025 120.434 120.400 0.015 0.000 2.117 97 D HA 0.001 4.641 4.640 -0.000 0.000 0.198 97 D C 2.241 178.506 176.300 -0.059 0.000 0.982 97 D CA 1.462 55.469 54.000 0.011 0.000 0.828 97 D CB -0.461 40.369 40.800 0.050 0.000 0.967 97 D HN 0.416 nan 8.370 nan 0.000 0.464 98 A N 1.024 123.812 122.820 -0.053 0.000 1.902 98 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 98 A C 2.299 179.658 177.584 -0.374 0.000 1.181 98 A CA 2.208 54.210 52.037 -0.058 0.000 0.623 98 A CB -0.760 18.375 19.000 0.225 0.000 0.818 98 A HN 0.231 nan 8.150 nan 0.000 0.443 99 A N -0.431 121.895 122.820 -0.824 0.000 1.933 99 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 99 A C 2.123 179.496 177.584 -0.353 0.000 1.175 99 A CA 1.981 53.438 52.037 -0.967 0.000 0.628 99 A CB -0.416 18.137 19.000 -0.745 0.000 0.814 99 A HN 0.556 nan 8.150 nan 0.000 0.444 100 K N -0.588 119.667 120.400 -0.241 0.000 2.025 100 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 100 K C 2.328 178.873 176.600 -0.091 0.000 1.049 100 K CA 1.483 57.689 56.287 -0.135 0.000 0.933 100 K CB -0.189 32.245 32.500 -0.111 0.000 0.714 100 K HN 0.373 nan 8.250 nan 0.000 0.438 101 R N 0.116 120.565 120.500 -0.084 0.000 2.103 101 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 101 R C 2.096 178.380 176.300 -0.027 0.000 1.142 101 R CA 1.635 57.710 56.100 -0.042 0.000 0.960 101 R CB -0.372 29.914 30.300 -0.024 0.000 0.858 101 R HN 0.321 nan 8.270 nan 0.000 0.439 102 A N -0.545 122.252 122.820 -0.040 0.000 1.978 102 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 102 A C 1.935 179.526 177.584 0.011 0.000 1.170 102 A CA 1.633 53.675 52.037 0.007 0.000 0.636 102 A CB -0.932 18.092 19.000 0.040 0.000 0.810 102 A HN 0.632 nan 8.150 nan 0.000 0.448 103 G N -1.953 106.843 108.800 -0.007 0.000 2.228 103 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.270 103 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.270 103 G C 1.104 176.030 174.900 0.043 0.000 0.976 103 G CA 1.934 47.041 45.100 0.011 0.000 0.636 103 G HN 1.396 nan 8.290 nan 0.000 0.542 104 T N -1.672 112.919 114.554 0.061 0.000 3.044 104 T HA 0.492 4.842 4.350 -0.000 0.000 0.250 104 T C 1.085 175.875 174.700 0.150 0.000 1.081 104 T CA 0.067 62.232 62.100 0.108 0.000 1.040 104 T CB 0.532 69.453 68.868 0.089 0.000 0.962 104 T HN 0.235 nan 8.240 nan 0.000 0.506 105 I N 3.175 123.823 120.570 0.129 0.000 2.598 105 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 105 I C 1.203 177.432 176.117 0.186 0.000 1.140 105 I CA 0.322 61.732 61.300 0.183 0.000 1.420 105 I CB 0.686 38.807 38.000 0.202 0.000 1.387 105 I HN 0.409 nan 8.210 nan 0.000 0.553 106 Q N 4.326 124.262 119.800 0.225 0.000 2.392 106 Q HA 0.097 4.437 4.340 -0.000 0.000 0.219 106 Q C -0.115 176.040 176.000 0.259 0.000 0.895 106 Q CA 0.494 56.415 55.803 0.197 0.000 0.929 106 Q CB 0.811 29.654 28.738 0.175 0.000 1.077 106 Q HN 0.501 nan 8.270 nan 0.000 0.532 107 H N -0.441 118.783 119.070 0.257 0.000 3.240 107 H HA 0.206 4.762 4.556 -0.000 0.000 0.326 107 H C -2.161 173.426 175.328 0.433 0.000 1.015 107 H CA -1.186 55.071 56.048 0.348 0.000 1.504 107 H CB 0.522 30.567 29.762 0.472 0.000 1.754 107 H HN 0.044 nan 8.280 nan 0.000 0.505 108 Y N 6.582 127.135 120.300 0.421 0.000 2.593 108 Y HA 0.391 4.941 4.550 -0.000 0.000 0.331 108 Y C -0.543 175.424 175.900 0.111 0.000 0.986 108 Y CA -0.783 57.470 58.100 0.256 0.000 1.262 108 Y CB 0.209 38.758 38.460 0.147 0.000 1.098 108 Y HN 0.524 nan 8.280 nan 0.000 0.506 109 I N 7.179 127.791 120.570 0.070 0.000 2.337 109 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 109 I C -0.891 175.204 176.117 -0.036 0.000 1.046 109 I CA -0.597 60.662 61.300 -0.068 0.000 1.324 109 I CB 0.390 38.262 38.000 -0.214 0.000 1.409 109 I HN 0.521 nan 8.210 nan 0.000 0.494 110 Y N 6.085 126.315 120.300 -0.117 0.000 2.341 110 Y HA 0.301 4.851 4.550 -0.000 0.000 0.337 110 Y C 0.303 176.233 175.900 0.050 0.000 1.014 110 Y CA -0.539 57.572 58.100 0.019 0.000 1.111 110 Y CB 1.750 40.428 38.460 0.363 0.000 1.194 110 Y HN 0.488 nan 8.280 nan 0.000 0.462 111 S N 4.715 119.957 115.700 -0.763 0.000 2.405 111 S HA 0.375 4.845 4.470 -0.000 0.000 0.291 111 S C -0.321 173.872 174.600 -0.678 0.000 1.137 111 S CA -0.185 57.717 58.200 -0.498 0.000 1.061 111 S CB -0.238 62.734 63.200 -0.380 0.000 1.001 111 S HN 0.734 nan 8.310 nan 0.000 0.507 112 S N 4.606 120.071 115.700 -0.391 0.000 2.704 112 S HA 0.849 5.319 4.470 -0.000 0.000 0.305 112 S C -0.812 173.375 174.600 -0.688 0.000 1.107 112 S CA -0.739 57.253 58.200 -0.346 0.000 0.993 112 S CB 0.705 63.868 63.200 -0.062 0.000 1.110 112 S HN 0.726 nan 8.310 nan 0.000 0.534 113 M N 1.481 120.878 119.600 -0.338 0.000 2.664 113 M HA 0.507 4.987 4.480 -0.000 0.000 0.279 113 M C -2.767 173.660 176.300 0.212 0.000 1.275 113 M CA -2.054 53.144 55.300 -0.171 0.000 0.829 113 M CB 1.210 33.700 32.600 -0.185 0.000 1.727 113 M HN 0.353 nan 8.290 nan 0.000 0.459 114 P HA 0.210 nan 4.420 nan 0.000 0.276 114 P C -0.888 176.568 177.300 0.260 0.000 1.252 114 P CA -0.029 63.173 63.100 0.171 0.000 0.802 114 P CB 0.585 32.223 31.700 -0.103 0.000 1.035 115 D N -0.078 120.441 120.400 0.198 0.000 2.441 115 D HA 0.111 4.751 4.640 -0.000 0.000 0.287 115 D C 0.453 176.956 176.300 0.339 0.000 1.198 115 D CA -0.288 53.867 54.000 0.258 0.000 0.894 115 D CB -0.328 40.542 40.800 0.118 0.000 1.070 115 D HN 0.285 nan 8.370 nan 0.000 0.499 116 H N 0.180 119.498 119.070 0.413 0.000 2.501 116 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 116 H C 2.232 177.774 175.328 0.356 0.000 1.115 116 H CA 2.001 58.368 56.048 0.532 0.000 1.242 116 H CB 0.254 30.320 29.762 0.508 0.000 1.363 116 H HN 0.366 nan 8.280 nan 0.000 0.537 117 S N 0.471 116.331 115.700 0.266 0.000 2.399 117 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 117 S C 1.659 176.170 174.600 -0.149 0.000 1.022 117 S CA 0.968 59.200 58.200 0.053 0.000 0.983 117 S CB -0.322 62.904 63.200 0.043 0.000 0.803 117 S HN 0.452 nan 8.310 nan 0.000 0.480 118 L N -0.403 120.642 121.223 -0.296 0.000 2.645 118 L HA 0.268 4.608 4.340 -0.000 0.000 0.235 118 L C 0.750 177.063 176.870 -0.929 0.000 1.150 118 L CA 0.250 54.724 54.840 -0.611 0.000 0.911 118 L CB -0.433 41.175 42.059 -0.752 0.000 1.077 118 L HN 0.323 nan 8.230 nan 0.000 0.438 119 Y N -0.934 119.227 120.300 -0.230 0.000 2.476 119 Y HA 0.522 5.072 4.550 -0.000 0.000 0.261 119 Y C 1.122 176.633 175.900 -0.649 0.000 1.077 119 Y CA -0.373 57.559 58.100 -0.281 0.000 1.240 119 Y CB 0.962 39.366 38.460 -0.094 0.000 1.317 119 Y HN -0.006 nan 8.280 nan 0.000 0.540 120 G N 0.021 108.276 108.800 -0.909 0.000 2.550 120 G HA2 0.313 4.273 3.960 -0.000 0.000 0.293 120 G HA3 0.313 4.273 3.960 -0.000 0.000 0.293 120 G C -2.727 171.437 174.900 -1.226 0.000 1.402 120 G CA -1.096 43.032 45.100 -1.619 0.000 0.784 120 G HN -0.332 nan 8.290 nan 0.000 0.482 121 P HA 0.163 nan 4.420 nan 0.000 0.258 121 P C -0.661 176.405 177.300 -0.391 0.000 1.559 121 P CA 0.014 62.803 63.100 -0.518 0.000 0.855 121 P CB -0.122 31.415 31.700 -0.271 0.000 1.594 122 W N 1.414 122.581 121.300 -0.221 0.000 2.578 122 W HA 0.462 5.122 4.660 -0.000 0.000 0.364 122 W C -2.154 174.317 176.519 -0.080 0.000 1.144 122 W CA -2.901 54.286 57.345 -0.263 0.000 1.242 122 W CB -0.473 28.854 29.460 -0.222 0.000 1.382 122 W HN -0.098 nan 8.180 nan 0.000 0.625 123 P HA 0.381 nan 4.420 nan 0.000 0.284 123 P C -0.795 176.612 177.300 0.178 0.000 1.258 123 P CA -0.344 62.838 63.100 0.136 0.000 0.824 123 P CB 1.422 33.180 31.700 0.095 0.000 1.038 124 A N 3.160 126.074 122.820 0.158 0.000 2.396 124 A HA 0.271 4.591 4.320 -0.000 0.000 0.279 124 A C 0.446 178.114 177.584 0.140 0.000 1.165 124 A CA -0.457 51.705 52.037 0.208 0.000 0.824 124 A CB -0.592 18.513 19.000 0.175 0.000 1.100 124 A HN 0.389 nan 8.150 nan 0.000 0.516 125 V N 6.605 126.608 119.914 0.148 0.000 2.420 125 V HA 0.013 4.133 4.120 -0.000 0.000 0.274 125 V C -0.788 175.270 176.094 -0.061 0.000 1.003 125 V CA -0.339 61.900 62.300 -0.102 0.000 1.092 125 V CB 0.183 31.732 31.823 -0.457 0.000 1.002 125 V HN 0.907 nan 8.190 nan 0.000 0.473 126 P HA -0.217 nan 4.420 nan 0.000 0.219 126 P C 0.957 178.261 177.300 0.008 0.000 1.145 126 P CA 1.681 64.774 63.100 -0.011 0.000 0.813 126 P CB 0.213 31.898 31.700 -0.025 0.000 0.771 127 M N -4.068 115.487 119.600 -0.075 0.000 2.404 127 M HA 0.152 4.632 4.480 -0.000 0.000 0.271 127 M C 0.779 177.286 176.300 0.344 0.000 1.128 127 M CA 0.068 55.396 55.300 0.047 0.000 0.982 127 M CB 0.246 32.825 32.600 -0.035 0.000 1.445 127 M HN -0.034 nan 8.290 nan 0.000 0.495 128 W N -0.300 121.060 121.300 0.099 0.000 4.332 128 W HA 0.419 5.079 4.660 -0.000 0.000 0.205 128 W C 2.342 178.958 176.519 0.162 0.000 0.907 128 W CA 0.368 57.783 57.345 0.118 0.000 2.184 128 W CB -1.398 28.141 29.460 0.132 0.000 0.933 128 W HN 0.116 nan 8.180 nan 0.000 0.867 129 A N 1.895 124.988 122.820 0.454 0.000 1.923 129 A HA -0.259 4.061 4.320 -0.000 0.000 0.222 129 A C -0.137 177.640 177.584 0.322 0.000 1.258 129 A CA 3.033 55.282 52.037 0.353 0.000 0.670 129 A CB -2.158 17.006 19.000 0.272 0.000 0.834 129 A HN 0.184 nan 8.150 nan 0.000 0.470 130 P HA -0.186 nan 4.420 nan 0.000 0.217 130 P C 1.089 178.524 177.300 0.225 0.000 1.148 130 P CA 1.805 65.027 63.100 0.203 0.000 0.834 130 P CB -0.099 31.697 31.700 0.159 0.000 0.783 131 K N -2.134 118.437 120.400 0.285 0.000 2.155 131 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 131 K C 1.904 178.714 176.600 0.350 0.000 1.052 131 K CA 0.886 57.382 56.287 0.348 0.000 0.948 131 K CB -0.590 32.090 32.500 0.301 0.000 0.728 131 K HN 0.113 nan 8.250 nan 0.000 0.448 132 F N 2.377 122.432 119.950 0.175 0.000 2.134 132 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 132 F C 2.014 177.848 175.800 0.058 0.000 1.097 132 F CA 1.525 59.603 58.000 0.131 0.000 1.264 132 F CB -0.573 38.528 39.000 0.168 0.000 1.001 132 F HN -0.095 nan 8.300 nan 0.000 0.479 133 T N 0.142 114.722 114.554 0.043 0.000 2.720 133 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 133 T C 2.194 176.810 174.700 -0.141 0.000 1.037 133 T CA 1.804 63.858 62.100 -0.076 0.000 1.144 133 T CB -0.753 68.137 68.868 0.036 0.000 0.864 133 T HN 0.152 nan 8.240 nan 0.000 0.444 134 V N 1.318 121.164 119.914 -0.113 0.000 2.427 134 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 134 V C 2.506 178.400 176.094 -0.334 0.000 1.051 134 V CA 1.848 64.012 62.300 -0.226 0.000 1.048 134 V CB -0.636 30.997 31.823 -0.316 0.000 0.666 134 V HN 0.566 nan 8.190 nan 0.000 0.456 135 E N 0.985 120.961 120.200 -0.373 0.000 2.049 135 E HA -0.308 4.042 4.350 -0.000 0.000 0.198 135 E C 1.986 178.277 176.600 -0.515 0.000 1.007 135 E CA 2.263 58.353 56.400 -0.517 0.000 0.809 135 E CB -0.282 29.067 29.700 -0.584 0.000 0.749 135 E HN 0.773 nan 8.360 nan 0.000 0.450 136 N N -1.023 117.367 118.700 -0.516 0.000 2.149 136 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 136 N C 1.785 177.170 175.510 -0.209 0.000 1.019 136 N CA 1.232 54.047 53.050 -0.393 0.000 0.857 136 N CB -0.275 37.964 38.487 -0.414 0.000 0.997 136 N HN 0.245 nan 8.380 nan 0.000 0.426 137 Y N 1.544 121.688 120.300 -0.259 0.000 2.242 137 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 137 Y C 2.127 177.924 175.900 -0.172 0.000 1.137 137 Y CA 0.954 58.941 58.100 -0.189 0.000 1.181 137 Y CB -0.241 38.114 38.460 -0.175 0.000 0.989 137 Y HN -0.167 nan 8.280 nan 0.000 0.527 138 V N 0.708 120.616 119.914 -0.010 0.000 2.261 138 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 138 V C 2.343 178.403 176.094 -0.058 0.000 1.047 138 V CA 2.375 64.648 62.300 -0.044 0.000 1.015 138 V CB -0.583 31.308 31.823 0.112 0.000 0.642 138 V HN 0.352 nan 8.190 nan 0.000 0.446 139 R N -0.328 120.171 120.500 -0.003 0.000 2.105 139 R HA -0.249 4.091 4.340 -0.000 0.000 0.239 139 R C 2.415 178.649 176.300 -0.111 0.000 1.135 139 R CA 1.867 57.960 56.100 -0.011 0.000 0.967 139 R CB -0.429 29.833 30.300 -0.063 0.000 0.861 139 R HN 0.611 nan 8.270 nan 0.000 0.442 140 Q N 1.097 120.772 119.800 -0.207 0.000 2.050 140 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 140 Q C 1.989 177.819 176.000 -0.282 0.000 0.980 140 Q CA 1.339 56.983 55.803 -0.265 0.000 0.840 140 Q CB -0.014 28.494 28.738 -0.383 0.000 0.898 140 Q HN 0.390 nan 8.270 nan 0.000 0.424 141 L N -0.432 120.578 121.223 -0.355 0.000 2.456 141 L HA -0.015 4.325 4.340 -0.000 0.000 0.224 141 L C 1.323 178.093 176.870 -0.167 0.000 1.148 141 L CA 0.646 55.317 54.840 -0.282 0.000 0.825 141 L CB -0.369 41.518 42.059 -0.287 0.000 0.937 141 L HN 0.607 nan 8.230 nan 0.000 0.450 142 G N 0.488 109.210 108.800 -0.130 0.000 2.147 142 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 142 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 142 G C 0.186 175.054 174.900 -0.053 0.000 1.005 142 G CA -0.236 44.821 45.100 -0.073 0.000 0.713 142 G HN 0.237 nan 8.290 nan 0.000 0.515 143 L N 0.872 122.048 121.223 -0.078 0.000 2.410 143 L HA 0.278 4.618 4.340 -0.000 0.000 0.273 143 L C -1.565 175.316 176.870 0.018 0.000 1.152 143 L CA -1.788 53.013 54.840 -0.065 0.000 0.855 143 L CB 0.715 42.652 42.059 -0.204 0.000 1.129 143 L HN -0.091 nan 8.230 nan 0.000 0.463 144 P HA 0.003 nan 4.420 nan 0.000 0.257 144 P C -0.817 176.583 177.300 0.166 0.000 1.227 144 P CA 0.164 63.317 63.100 0.088 0.000 0.981 144 P CB 0.217 31.962 31.700 0.075 0.000 1.044 145 S N 1.707 117.492 115.700 0.142 0.000 2.704 145 S HA 0.852 5.322 4.470 -0.000 0.000 0.296 145 S C -0.566 174.063 174.600 0.048 0.000 1.138 145 S CA -0.653 57.604 58.200 0.095 0.000 0.875 145 S CB 1.669 64.793 63.200 -0.127 0.000 1.151 145 S HN 0.173 nan 8.310 nan 0.000 0.500 146 T N 1.240 115.683 114.554 -0.184 0.000 2.956 146 T HA 0.593 4.943 4.350 -0.000 0.000 0.312 146 T C -1.761 172.691 174.700 -0.413 0.000 1.151 146 T CA -0.384 61.687 62.100 -0.050 0.000 1.024 146 T CB 0.694 69.657 68.868 0.158 0.000 1.140 146 T HN 0.505 nan 8.240 nan 0.000 0.473 147 F N 2.061 122.187 119.950 0.294 0.000 2.460 147 F HA 0.556 5.083 4.527 -0.000 0.000 0.341 147 F C 0.358 176.336 175.800 0.296 0.000 1.130 147 F CA -1.137 57.047 58.000 0.308 0.000 0.962 147 F CB 1.407 40.651 39.000 0.406 0.000 1.171 147 F HN 0.353 nan 8.300 nan 0.000 0.436 148 V N 0.574 120.645 119.914 0.262 0.000 2.539 148 V HA 0.479 4.599 4.120 -0.000 0.000 0.292 148 V C -1.171 174.996 176.094 0.123 0.000 1.045 148 V CA -0.972 61.435 62.300 0.180 0.000 0.945 148 V CB 1.155 33.002 31.823 0.040 0.000 0.993 148 V HN 0.664 nan 8.190 nan 0.000 0.464 149 Y N 2.584 122.849 120.300 -0.057 0.000 2.388 149 Y HA 0.705 5.255 4.550 -0.000 0.000 0.328 149 Y C 0.703 176.589 175.900 -0.024 0.000 0.963 149 Y CA -0.491 57.560 58.100 -0.082 0.000 1.240 149 Y CB 1.636 39.881 38.460 -0.358 0.000 1.118 149 Y HN 1.005 nan 8.280 nan 0.000 0.484 150 A N 2.778 125.707 122.820 0.183 0.000 2.401 150 A HA 0.583 4.903 4.320 -0.000 0.000 0.259 150 A C 0.793 178.618 177.584 0.402 0.000 1.103 150 A CA 0.208 52.393 52.037 0.247 0.000 0.789 150 A CB 0.048 19.206 19.000 0.263 0.000 1.035 150 A HN 0.852 nan 8.150 nan 0.000 0.491 151 G N 0.575 109.551 108.800 0.293 0.000 2.535 151 G HA2 0.475 4.435 3.960 -0.000 0.000 0.282 151 G HA3 0.475 4.435 3.960 -0.000 0.000 0.282 151 G C 0.040 174.841 174.900 -0.166 0.000 1.350 151 G CA -0.917 44.201 45.100 0.031 0.000 1.039 151 G HN 0.783 nan 8.290 nan 0.000 0.509 152 I N 0.589 120.769 120.570 -0.651 0.000 2.517 152 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 152 I C -0.316 175.719 176.117 -0.136 0.000 1.106 152 I CA -0.604 60.312 61.300 -0.640 0.000 1.402 152 I CB 0.185 37.383 38.000 -1.337 0.000 1.399 152 I HN 0.194 nan 8.210 nan 0.000 0.535 153 Y N 5.852 126.012 120.300 -0.233 0.000 2.717 153 Y HA -0.050 4.500 4.550 -0.000 0.000 0.330 153 Y C 1.546 177.380 175.900 -0.109 0.000 1.217 153 Y CA -0.182 57.842 58.100 -0.126 0.000 1.506 153 Y CB -0.284 38.097 38.460 -0.131 0.000 1.268 153 Y HN 0.554 nan 8.280 nan 0.000 0.561 154 N N 2.253 120.972 118.700 0.032 0.000 2.166 154 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 154 N C 1.152 176.369 175.510 -0.488 0.000 1.019 154 N CA 1.235 54.128 53.050 -0.262 0.000 0.856 154 N CB -0.191 37.929 38.487 -0.612 0.000 0.993 154 N HN 0.663 nan 8.380 nan 0.000 0.426 155 N N 0.493 118.971 118.700 -0.371 0.000 2.413 155 N HA 0.004 4.744 4.740 -0.000 0.000 0.207 155 N C 0.311 175.910 175.510 0.149 0.000 1.206 155 N CA 0.084 53.100 53.050 -0.055 0.000 0.832 155 N CB -0.284 38.264 38.487 0.100 0.000 1.037 155 N HN 0.071 nan 8.380 nan 0.000 0.467 156 N N 0.282 118.974 118.700 -0.013 0.000 2.354 156 N HA -0.011 4.729 4.740 -0.000 0.000 0.179 156 N C -0.367 175.200 175.510 0.095 0.000 1.021 156 N CA 0.270 53.281 53.050 -0.065 0.000 0.887 156 N CB -0.153 37.983 38.487 -0.584 0.000 0.974 156 N HN 0.172 nan 8.380 nan 0.000 0.437 157 F N 0.960 121.009 119.950 0.165 0.000 2.578 157 F HA 0.129 4.656 4.527 -0.000 0.000 0.376 157 F C 1.226 177.314 175.800 0.479 0.000 1.085 157 F CA 0.388 58.538 58.000 0.249 0.000 1.260 157 F CB 0.698 39.765 39.000 0.111 0.000 1.095 157 F HN -0.282 nan 8.300 nan 0.000 0.573 158 T N 0.556 115.511 114.554 0.669 0.000 2.885 158 T HA 0.287 4.637 4.350 -0.000 0.000 0.322 158 T C 0.463 175.417 174.700 0.423 0.000 1.387 158 T CA -0.121 62.291 62.100 0.520 0.000 1.041 158 T CB 1.078 70.094 68.868 0.246 0.000 1.287 158 T HN 0.562 nan 8.240 nan 0.000 0.491 159 S N 2.969 118.881 115.700 0.354 0.000 2.527 159 S HA 0.256 4.726 4.470 -0.000 0.000 0.222 159 S C 0.971 175.663 174.600 0.154 0.000 0.985 159 S CA -0.188 58.191 58.200 0.299 0.000 0.921 159 S CB -0.659 62.729 63.200 0.313 0.000 0.772 159 S HN 0.625 nan 8.310 nan 0.000 0.529 160 L N 2.288 123.537 121.223 0.043 0.000 2.479 160 L HA 0.211 4.551 4.340 -0.000 0.000 0.270 160 L C -1.508 175.350 176.870 -0.020 0.000 1.236 160 L CA -1.587 53.188 54.840 -0.110 0.000 0.823 160 L CB -0.140 41.625 42.059 -0.490 0.000 1.098 160 L HN 0.052 nan 8.230 nan 0.000 0.500 161 P HA -0.063 nan 4.420 nan 0.000 0.269 161 P C -0.592 176.941 177.300 0.388 0.000 1.601 161 P CA 0.460 63.669 63.100 0.181 0.000 0.831 161 P CB -0.429 31.358 31.700 0.146 0.000 1.688 162 Y N 0.850 121.241 120.300 0.151 0.000 2.309 162 Y HA 0.241 4.791 4.550 -0.000 0.000 0.327 162 Y C -1.441 174.551 175.900 0.154 0.000 1.172 162 Y CA -3.143 55.057 58.100 0.166 0.000 1.280 162 Y CB 0.335 38.924 38.460 0.214 0.000 1.234 162 Y HN -0.011 nan 8.280 nan 0.000 0.512 163 P HA -0.060 nan 4.420 nan 0.000 0.269 163 P C 0.243 177.615 177.300 0.119 0.000 1.215 163 P CA 0.236 63.383 63.100 0.079 0.000 0.780 163 P CB 0.696 32.307 31.700 -0.150 0.000 0.898 164 L N 1.608 122.829 121.223 -0.004 0.000 3.888 164 L HA -0.271 4.069 4.340 -0.000 0.000 0.362 164 L C 0.066 176.807 176.870 -0.215 0.000 0.963 164 L CA 2.062 56.784 54.840 -0.197 0.000 2.926 164 L CB -1.675 40.161 42.059 -0.372 0.000 0.851 164 L HN 0.384 nan 8.230 nan 0.000 0.728 165 F N 1.141 121.256 119.950 0.274 0.000 2.532 165 F HA 0.489 5.016 4.527 -0.000 0.000 0.313 165 F C 0.755 176.657 175.800 0.169 0.000 1.301 165 F CA -0.038 57.981 58.000 0.032 0.000 1.154 165 F CB 0.297 39.080 39.000 -0.362 0.000 1.335 165 F HN 0.182 nan 8.300 nan 0.000 0.542 166 Q N 2.189 122.259 119.800 0.450 0.000 2.400 166 Q HA 0.382 4.722 4.340 -0.000 0.000 0.255 166 Q C -0.464 175.791 176.000 0.425 0.000 1.008 166 Q CA -0.967 55.089 55.803 0.421 0.000 0.841 166 Q CB 1.109 30.044 28.738 0.329 0.000 1.220 166 Q HN 0.353 nan 8.270 nan 0.000 0.474 167 M N 4.356 124.161 119.600 0.341 0.000 2.974 167 M HA 0.161 4.641 4.480 -0.000 0.000 0.301 167 M C -0.719 175.784 176.300 0.337 0.000 1.409 167 M CA 0.188 55.538 55.300 0.083 0.000 1.515 167 M CB 0.141 32.392 32.600 -0.581 0.000 1.163 167 M HN 0.523 nan 8.290 nan 0.000 0.520 168 E N 2.986 123.382 120.200 0.326 0.000 2.290 168 E HA 0.127 4.477 4.350 -0.000 0.000 0.277 168 E C -1.174 175.443 176.600 0.028 0.000 1.035 168 E CA -0.572 55.958 56.400 0.216 0.000 0.873 168 E CB 0.748 30.540 29.700 0.153 0.000 1.029 168 E HN 0.625 nan 8.360 nan 0.000 0.419 169 L N 6.124 127.186 121.223 -0.269 0.000 2.369 169 L HA 0.171 4.511 4.340 -0.000 0.000 0.279 169 L C -0.502 176.058 176.870 -0.517 0.000 1.108 169 L CA -0.030 54.191 54.840 -1.031 0.000 0.852 169 L CB 0.498 41.909 42.059 -1.081 0.000 1.169 169 L HN 0.603 nan 8.230 nan 0.000 0.452 170 M N 7.571 126.893 119.600 -0.464 0.000 2.228 170 M HA 0.296 4.776 4.480 -0.000 0.000 0.326 170 M C -1.174 174.989 176.300 -0.228 0.000 1.122 170 M CA -2.572 52.585 55.300 -0.238 0.000 1.161 170 M CB -0.033 32.474 32.600 -0.155 0.000 1.437 170 M HN 0.418 nan 8.290 nan 0.000 0.465 171 P HA -0.145 nan 4.420 nan 0.000 0.221 171 P C 0.427 177.675 177.300 -0.087 0.000 1.150 171 P CA 1.285 64.326 63.100 -0.098 0.000 0.800 171 P CB -0.121 31.542 31.700 -0.061 0.000 0.787 172 D N -0.903 119.445 120.400 -0.088 0.000 2.352 172 D HA 0.017 4.657 4.640 -0.000 0.000 0.232 172 D C 1.461 177.718 176.300 -0.071 0.000 1.055 172 D CA 0.802 54.764 54.000 -0.063 0.000 0.891 172 D CB -0.569 40.202 40.800 -0.047 0.000 0.897 172 D HN 0.287 nan 8.370 nan 0.000 0.529 173 G N -0.357 108.368 108.800 -0.125 0.000 2.308 173 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.221 173 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.221 173 G C 0.600 175.389 174.900 -0.185 0.000 1.032 173 G CA 0.228 45.254 45.100 -0.124 0.000 0.623 173 G HN 0.486 nan 8.290 nan 0.000 0.506 174 T N 1.522 115.988 114.554 -0.147 0.000 2.856 174 T HA 0.542 4.892 4.350 -0.000 0.000 0.306 174 T C -0.209 174.330 174.700 -0.268 0.000 1.062 174 T CA 0.450 62.490 62.100 -0.099 0.000 1.083 174 T CB 0.847 69.692 68.868 -0.039 0.000 0.984 174 T HN 0.204 nan 8.240 nan 0.000 0.542 175 F N 0.866 120.769 119.950 -0.077 0.000 2.523 175 F HA 0.508 5.035 4.527 -0.000 0.000 0.329 175 F C 0.735 176.506 175.800 -0.049 0.000 1.061 175 F CA -0.723 57.215 58.000 -0.104 0.000 0.967 175 F CB 1.681 40.573 39.000 -0.181 0.000 1.218 175 F HN 0.475 nan 8.300 nan 0.000 0.480 176 E N 1.295 121.603 120.200 0.180 0.000 2.321 176 E HA 0.119 4.469 4.350 -0.000 0.000 0.281 176 E C -2.096 174.678 176.600 0.289 0.000 0.910 176 E CA -0.772 55.721 56.400 0.154 0.000 0.770 176 E CB 2.483 32.268 29.700 0.141 0.000 1.225 176 E HN 0.513 nan 8.360 nan 0.000 0.417 177 W N 3.789 125.088 121.300 -0.002 0.000 2.532 177 W HA 0.409 5.069 4.660 -0.000 0.000 0.321 177 W C -1.394 175.052 176.519 -0.122 0.000 1.037 177 W CA -0.743 56.678 57.345 0.127 0.000 1.220 177 W CB 0.593 30.209 29.460 0.260 0.000 1.361 177 W HN 0.525 nan 8.180 nan 0.000 0.468 178 H N 4.376 123.443 119.070 -0.005 0.000 2.511 178 H HA 0.797 5.353 4.556 -0.000 0.000 0.328 178 H C -0.280 174.842 175.328 -0.344 0.000 1.044 178 H CA -0.221 55.628 56.048 -0.331 0.000 1.212 178 H CB 1.438 31.102 29.762 -0.163 0.000 1.428 178 H HN 0.516 nan 8.280 nan 0.000 0.483 179 A N 3.934 126.465 122.820 -0.481 0.000 2.606 179 A HA 0.460 4.780 4.320 -0.000 0.000 0.293 179 A C -2.338 175.074 177.584 -0.287 0.000 1.082 179 A CA -1.654 50.200 52.037 -0.306 0.000 0.685 179 A CB 1.219 20.143 19.000 -0.127 0.000 1.284 179 A HN 0.465 nan 8.150 nan 0.000 0.408 180 P HA 0.017 nan 4.420 nan 0.000 0.226 180 P C 0.023 177.207 177.300 -0.194 0.000 1.153 180 P CA 0.644 63.554 63.100 -0.316 0.000 0.777 180 P CB -0.147 31.326 31.700 -0.378 0.000 0.794 181 F N 0.860 120.845 119.950 0.059 0.000 2.629 181 F HA -0.039 4.488 4.527 -0.000 0.000 0.377 181 F C 1.426 177.276 175.800 0.083 0.000 1.101 181 F CA -0.284 57.770 58.000 0.090 0.000 1.301 181 F CB -0.534 38.491 39.000 0.042 0.000 1.062 181 F HN -0.085 nan 8.300 nan 0.000 0.583 182 D N 5.037 125.583 120.400 0.243 0.000 2.401 182 D HA 0.038 4.678 4.640 -0.000 0.000 0.254 182 D C -1.712 174.644 176.300 0.093 0.000 1.192 182 D CA -1.421 52.666 54.000 0.144 0.000 0.885 182 D CB 1.425 42.283 40.800 0.096 0.000 1.147 182 D HN 0.189 nan 8.370 nan 0.000 0.478 183 P HA -0.124 nan 4.420 nan 0.000 0.217 183 P C 0.322 177.592 177.300 -0.050 0.000 1.148 183 P CA 1.109 64.188 63.100 -0.035 0.000 0.834 183 P CB 0.310 32.126 31.700 0.193 0.000 0.783 184 D N -1.743 118.666 120.400 0.016 0.000 2.369 184 D HA 0.141 4.781 4.640 -0.000 0.000 0.211 184 D C 0.765 177.087 176.300 0.035 0.000 1.077 184 D CA 0.146 54.161 54.000 0.025 0.000 0.842 184 D CB 0.555 41.376 40.800 0.035 0.000 0.947 184 D HN 0.246 nan 8.370 nan 0.000 0.509 185 I N 2.104 122.699 120.570 0.042 0.000 2.396 185 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 185 I C -2.359 173.792 176.117 0.057 0.000 0.999 185 I CA -2.009 59.323 61.300 0.053 0.000 1.310 185 I CB 1.607 39.647 38.000 0.066 0.000 1.404 185 I HN -0.412 nan 8.210 nan 0.000 0.496 186 P HA 0.379 nan 4.420 nan 0.000 0.284 186 P C -1.055 176.255 177.300 0.016 0.000 1.253 186 P CA -0.280 62.864 63.100 0.072 0.000 0.800 186 P CB 0.854 32.598 31.700 0.074 0.000 0.961 187 L N 4.518 125.718 121.223 -0.039 0.000 2.333 187 L HA 0.572 4.912 4.340 -0.000 0.000 0.269 187 L C -2.263 174.307 176.870 -0.500 0.000 1.010 187 L CA -2.471 52.163 54.840 -0.343 0.000 0.818 187 L CB 2.319 43.990 42.059 -0.646 0.000 1.306 187 L HN 0.217 nan 8.230 nan 0.000 0.430 188 P HA 0.099 nan 4.420 nan 0.000 0.282 188 P C -1.536 175.330 177.300 -0.723 0.000 1.262 188 P CA -0.267 62.550 63.100 -0.470 0.000 0.773 188 P CB 0.371 31.897 31.700 -0.290 0.000 0.879 189 W N 4.189 125.389 121.300 -0.166 0.000 2.578 189 W HA 0.633 5.293 4.660 -0.000 0.000 0.353 189 W C -0.238 176.266 176.519 -0.026 0.000 1.088 189 W CA -0.629 56.640 57.345 -0.127 0.000 1.235 189 W CB 1.507 30.925 29.460 -0.069 0.000 1.362 189 W HN 0.191 nan 8.180 nan 0.000 0.592 190 L N 1.744 123.136 121.223 0.282 0.000 2.549 190 L HA 0.400 4.740 4.340 -0.000 0.000 0.259 190 L C -1.468 175.511 176.870 0.182 0.000 0.934 190 L CA -0.481 54.516 54.840 0.262 0.000 0.865 190 L CB 2.036 44.224 42.059 0.215 0.000 1.352 190 L HN 0.349 nan 8.230 nan 0.000 0.410 191 D N 3.609 124.108 120.400 0.163 0.000 2.479 191 D HA 0.425 5.065 4.640 -0.000 0.000 0.218 191 D C 1.024 177.320 176.300 -0.007 0.000 1.131 191 D CA 0.615 54.640 54.000 0.040 0.000 0.916 191 D CB 1.870 42.702 40.800 0.053 0.000 1.022 191 D HN 0.845 nan 8.370 nan 0.000 0.515 192 A N 4.284 126.982 122.820 -0.203 0.000 1.881 192 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 192 A C 1.850 179.327 177.584 -0.178 0.000 1.215 192 A CA 1.468 53.297 52.037 -0.346 0.000 0.648 192 A CB -0.241 18.243 19.000 -0.860 0.000 0.832 192 A HN 0.627 nan 8.150 nan 0.000 0.455 193 E N -1.810 118.326 120.200 -0.106 0.000 2.106 193 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 193 E C 1.984 178.588 176.600 0.007 0.000 0.984 193 E CA 1.140 57.515 56.400 -0.041 0.000 0.806 193 E CB -0.333 29.375 29.700 0.015 0.000 0.750 193 E HN 0.848 nan 8.360 nan 0.000 0.458 194 H N 0.439 119.485 119.070 -0.040 0.000 2.497 194 H HA -0.004 4.552 4.556 -0.000 0.000 0.282 194 H C 0.639 175.962 175.328 -0.008 0.000 1.003 194 H CA 0.945 56.991 56.048 -0.004 0.000 1.307 194 H CB 0.707 30.498 29.762 0.048 0.000 1.437 194 H HN 0.080 nan 8.280 nan 0.000 0.544 195 D N -0.577 119.890 120.400 0.112 0.000 2.473 195 D HA 0.030 4.670 4.640 -0.000 0.000 0.230 195 D C 2.138 178.408 176.300 -0.050 0.000 1.097 195 D CA 0.082 54.112 54.000 0.049 0.000 0.861 195 D CB 0.473 41.318 40.800 0.076 0.000 1.114 195 D HN 0.127 nan 8.370 nan 0.000 0.500 196 V N 1.445 121.315 119.914 -0.074 0.000 2.427 196 V HA -0.101 4.019 4.120 -0.000 0.000 0.248 196 V C 2.491 178.407 176.094 -0.296 0.000 1.051 196 V CA 2.189 64.397 62.300 -0.153 0.000 1.048 196 V CB -0.741 30.968 31.823 -0.189 0.000 0.666 196 V HN 0.226 nan 8.190 nan 0.000 0.456 197 G N 0.431 109.042 108.800 -0.316 0.000 2.484 197 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 197 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 197 G C -0.209 174.446 174.900 -0.408 0.000 1.219 197 G CA 1.105 45.998 45.100 -0.346 0.000 0.791 197 G HN 0.470 nan 8.290 nan 0.000 0.550 198 P HA -0.162 nan 4.420 nan 0.000 0.215 198 P C 2.310 179.301 177.300 -0.516 0.000 1.163 198 P CA 2.425 65.014 63.100 -0.852 0.000 0.894 198 P CB -0.219 30.286 31.700 -1.992 0.000 0.791 199 A N -0.624 121.977 122.820 -0.365 0.000 1.851 199 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 199 A C 2.282 179.729 177.584 -0.228 0.000 1.195 199 A CA 1.854 53.834 52.037 -0.094 0.000 0.622 199 A CB -1.769 17.281 19.000 0.084 0.000 0.831 199 A HN 0.100 nan 8.150 nan 0.000 0.444 200 L N -0.829 120.198 121.223 -0.327 0.000 2.081 200 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 200 L C 2.634 179.307 176.870 -0.329 0.000 1.080 200 L CA 1.163 55.731 54.840 -0.453 0.000 0.754 200 L CB -0.504 41.215 42.059 -0.566 0.000 0.893 200 L HN 0.443 nan 8.230 nan 0.000 0.433 201 L N -0.536 120.576 121.223 -0.184 0.000 2.093 201 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 201 L C 2.682 179.563 176.870 0.018 0.000 1.085 201 L CA 1.133 55.952 54.840 -0.034 0.000 0.755 201 L CB -0.094 41.909 42.059 -0.093 0.000 0.904 201 L HN 0.333 nan 8.230 nan 0.000 0.435 202 Q N 0.398 120.177 119.800 -0.035 0.000 2.079 202 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 202 Q C 1.976 178.018 176.000 0.069 0.000 0.974 202 Q CA 1.720 57.557 55.803 0.057 0.000 0.840 202 Q CB -0.218 28.571 28.738 0.084 0.000 0.898 202 Q HN 0.520 nan 8.270 nan 0.000 0.430 203 I N -0.545 119.936 120.570 -0.150 0.000 2.179 203 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 203 I C 1.867 178.005 176.117 0.034 0.000 1.088 203 I CA 1.275 62.395 61.300 -0.299 0.000 1.357 203 I CB -0.413 37.165 38.000 -0.703 0.000 1.051 203 I HN 0.190 nan 8.210 nan 0.000 0.409 204 F N 1.028 120.953 119.950 -0.041 0.000 2.134 204 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 204 F C 2.705 178.626 175.800 0.201 0.000 1.097 204 F CA 1.215 59.238 58.000 0.038 0.000 1.264 204 F CB -0.193 38.750 39.000 -0.095 0.000 1.001 204 F HN -0.070 nan 8.300 nan 0.000 0.479 205 K N 0.330 120.935 120.400 0.342 0.000 2.026 205 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 205 K C 1.500 178.268 176.600 0.280 0.000 1.048 205 K CA 1.789 58.239 56.287 0.271 0.000 0.929 205 K CB -0.154 32.471 32.500 0.209 0.000 0.713 205 K HN 0.097 nan 8.250 nan 0.000 0.439 206 D N -0.237 120.375 120.400 0.353 0.000 2.263 206 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 206 D C 0.827 177.297 176.300 0.283 0.000 0.971 206 D CA 1.231 55.440 54.000 0.347 0.000 0.867 206 D CB -0.127 41.060 40.800 0.645 0.000 0.929 206 D HN 0.457 nan 8.370 nan 0.000 0.492 207 G N 0.379 109.426 108.800 0.413 0.000 2.758 207 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 207 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 207 G C -1.989 172.962 174.900 0.086 0.000 1.389 207 G CA -0.249 45.019 45.100 0.281 0.000 0.845 207 G HN -0.033 nan 8.290 nan 0.000 0.572 208 P HA -0.089 nan 4.420 nan 0.000 0.229 208 P C 1.611 178.844 177.300 -0.112 0.000 1.160 208 P CA 1.567 64.399 63.100 -0.446 0.000 0.777 208 P CB 0.091 31.515 31.700 -0.460 0.000 0.814 209 Q N 0.844 120.599 119.800 -0.075 0.000 2.119 209 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 209 Q C 2.039 177.981 176.000 -0.097 0.000 0.972 209 Q CA 1.306 57.075 55.803 -0.056 0.000 0.847 209 Q CB -0.697 28.014 28.738 -0.044 0.000 0.903 209 Q HN 0.328 nan 8.270 nan 0.000 0.433 210 K N -0.068 120.214 120.400 -0.197 0.000 2.128 210 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 210 K C 0.937 177.177 176.600 -0.601 0.000 1.050 210 K CA 0.574 56.572 56.287 -0.481 0.000 0.966 210 K CB 0.179 32.223 32.500 -0.761 0.000 0.759 210 K HN 0.225 nan 8.250 nan 0.000 0.454 211 W N 1.677 122.982 121.300 0.008 0.000 3.127 211 W HA 0.262 4.922 4.660 0.000 0.000 0.344 211 W C 0.265 176.967 176.519 0.305 0.000 1.151 211 W CA -0.984 56.394 57.345 0.055 0.000 1.765 211 W CB 0.094 29.599 29.460 0.075 0.000 1.085 211 W HN -0.040 nan 8.180 nan 0.000 0.596 212 N N 1.252 120.157 118.700 0.342 0.000 2.356 212 N HA 0.002 4.742 4.740 -0.000 0.000 0.252 212 N C 1.358 177.048 175.510 0.300 0.000 1.241 212 N CA 2.060 55.263 53.050 0.254 0.000 0.861 212 N CB 0.865 39.421 38.487 0.116 0.000 1.075 212 N HN 0.362 nan 8.380 nan 0.000 0.461 213 G N 1.901 110.870 108.800 0.281 0.000 2.196 213 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.268 213 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.268 213 G C 0.161 175.209 174.900 0.246 0.000 0.975 213 G CA 0.396 45.653 45.100 0.260 0.000 0.648 213 G HN 0.823 nan 8.290 nan 0.000 0.538 214 H N 0.231 119.500 119.070 0.332 0.000 2.525 214 H HA 0.430 4.986 4.556 -0.000 0.000 0.339 214 H C 0.666 176.228 175.328 0.389 0.000 1.109 214 H CA -0.073 56.179 56.048 0.339 0.000 1.352 214 H CB 0.748 30.778 29.762 0.446 0.000 1.461 214 H HN 0.227 nan 8.280 nan 0.000 0.533 215 R N 2.922 123.672 120.500 0.417 0.000 2.338 215 R HA 0.444 4.784 4.340 -0.000 0.000 0.317 215 R C -0.392 176.156 176.300 0.413 0.000 0.968 215 R CA -0.526 55.821 56.100 0.412 0.000 0.849 215 R CB 1.224 31.601 30.300 0.128 0.000 1.128 215 R HN 0.456 nan 8.270 nan 0.000 0.448 216 I N 1.777 122.562 120.570 0.357 0.000 2.433 216 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 216 I C -0.084 175.976 176.117 -0.095 0.000 1.001 216 I CA -0.887 60.484 61.300 0.119 0.000 1.119 216 I CB 2.166 40.100 38.000 -0.110 0.000 1.289 216 I HN 0.597 nan 8.210 nan 0.000 0.438 217 A N 7.357 129.860 122.820 -0.528 0.000 2.316 217 A HA 0.480 4.800 4.320 -0.000 0.000 0.311 217 A C -0.010 177.240 177.584 -0.556 0.000 1.339 217 A CA -0.378 51.085 52.037 -0.957 0.000 0.960 217 A CB -0.034 17.913 19.000 -1.754 0.000 1.152 217 A HN 0.769 nan 8.150 nan 0.000 0.547 218 L N 3.360 124.375 121.223 -0.347 0.000 2.416 218 L HA 0.150 4.490 4.340 -0.000 0.000 0.243 218 L C 0.676 177.387 176.870 -0.265 0.000 1.373 218 L CA 0.218 54.877 54.840 -0.302 0.000 1.227 218 L CB -0.508 41.486 42.059 -0.108 0.000 1.428 218 L HN 0.734 nan 8.230 nan 0.000 0.425 219 T N -0.915 113.365 114.554 -0.457 0.000 2.921 219 T HA 0.426 4.776 4.350 -0.000 0.000 0.297 219 T C 0.112 174.489 174.700 -0.538 0.000 1.013 219 T CA -0.341 61.589 62.100 -0.283 0.000 0.990 219 T CB 0.896 69.696 68.868 -0.113 0.000 1.023 219 T HN 0.194 nan 8.240 nan 0.000 0.447 220 F N 2.472 122.273 119.950 -0.247 0.000 2.682 220 F HA 0.405 4.932 4.527 -0.000 0.000 0.308 220 F C 0.991 176.314 175.800 -0.796 0.000 1.093 220 F CA -0.510 57.115 58.000 -0.624 0.000 1.244 220 F CB 0.662 39.224 39.000 -0.730 0.000 1.052 220 F HN 0.718 nan 8.300 nan 0.000 0.573 221 E N -0.236 119.852 120.200 -0.185 0.000 2.478 221 E HA 0.284 4.634 4.350 -0.000 0.000 0.293 221 E C -1.384 175.282 176.600 0.109 0.000 1.011 221 E CA -0.842 55.516 56.400 -0.071 0.000 0.834 221 E CB 1.293 31.025 29.700 0.053 0.000 1.226 221 E HN -0.026 nan 8.360 nan 0.000 0.419 222 T N 1.667 116.286 114.554 0.109 0.000 2.823 222 T HA 0.746 5.096 4.350 -0.000 0.000 0.279 222 T C -0.084 174.757 174.700 0.235 0.000 0.998 222 T CA -0.708 61.491 62.100 0.166 0.000 0.994 222 T CB 0.775 69.683 68.868 0.067 0.000 0.960 222 T HN 0.438 nan 8.240 nan 0.000 0.448 223 L N 2.061 123.519 121.223 0.392 0.000 2.434 223 L HA 0.624 4.964 4.340 -0.000 0.000 0.260 223 L C 0.199 177.275 176.870 0.342 0.000 0.983 223 L CA -1.219 53.801 54.840 0.299 0.000 0.820 223 L CB 2.635 44.798 42.059 0.174 0.000 1.361 223 L HN 0.910 nan 8.230 nan 0.000 0.410 224 S N 0.348 116.161 115.700 0.188 0.000 2.562 224 S HA 0.423 4.893 4.470 -0.000 0.000 0.275 224 S C -2.073 172.592 174.600 0.108 0.000 1.281 224 S CA -1.191 57.083 58.200 0.122 0.000 1.045 224 S CB 1.597 64.829 63.200 0.052 0.000 0.962 224 S HN 0.414 nan 8.310 nan 0.000 0.503 225 P HA -0.223 nan 4.420 nan 0.000 0.222 225 P C 1.545 178.776 177.300 -0.115 0.000 1.157 225 P CA 1.244 64.207 63.100 -0.228 0.000 0.905 225 P CB -0.151 30.602 31.700 -1.578 0.000 0.792 226 V N -0.572 119.252 119.914 -0.151 0.000 2.282 226 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 226 V C 2.487 178.622 176.094 0.068 0.000 1.057 226 V CA 2.126 64.436 62.300 0.017 0.000 1.032 226 V CB -1.377 30.462 31.823 0.026 0.000 0.645 226 V HN 0.238 nan 8.190 nan 0.000 0.447 227 Q N -0.584 119.253 119.800 0.061 0.000 2.084 227 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 227 Q C 2.339 178.367 176.000 0.046 0.000 0.978 227 Q CA 1.802 57.638 55.803 0.055 0.000 0.844 227 Q CB -0.486 28.288 28.738 0.059 0.000 0.898 227 Q HN 0.544 nan 8.270 nan 0.000 0.426 228 V N 0.737 120.693 119.914 0.070 0.000 2.278 228 V HA -0.373 3.747 4.120 -0.000 0.000 0.251 228 V C 2.381 178.529 176.094 0.090 0.000 1.062 228 V CA 1.871 64.170 62.300 -0.001 0.000 1.038 228 V CB -0.664 31.218 31.823 0.099 0.000 0.646 228 V HN 0.545 nan 8.190 nan 0.000 0.447 229 C N -0.153 119.230 119.300 0.139 0.000 2.440 229 C HA 0.005 4.465 4.460 -0.000 0.000 0.278 229 C C 3.070 178.117 174.990 0.094 0.000 1.295 229 C CA 0.444 59.523 59.018 0.101 0.000 1.738 229 C CB -1.390 26.457 27.740 0.177 0.000 1.987 229 C HN 0.650 nan 8.230 nan 0.000 0.492 230 A N 1.031 123.896 122.820 0.075 0.000 1.865 230 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 230 A C 2.415 180.012 177.584 0.021 0.000 1.191 230 A CA 2.399 54.463 52.037 0.046 0.000 0.623 230 A CB -1.176 17.846 19.000 0.036 0.000 0.826 230 A HN 0.579 nan 8.150 nan 0.000 0.444 231 A N -1.354 121.463 122.820 -0.005 0.000 1.892 231 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 231 A C 2.015 179.525 177.584 -0.123 0.000 1.188 231 A CA 1.754 53.742 52.037 -0.083 0.000 0.631 231 A CB -0.875 18.038 19.000 -0.144 0.000 0.822 231 A HN 0.499 nan 8.150 nan 0.000 0.447 232 F N 0.057 119.869 119.950 -0.231 0.000 2.202 232 F HA -0.154 4.373 4.527 -0.000 0.000 0.301 232 F C 2.946 178.628 175.800 -0.196 0.000 1.082 232 F CA 1.567 59.386 58.000 -0.301 0.000 1.313 232 F CB -0.208 38.518 39.000 -0.457 0.000 1.024 232 F HN 0.277 nan 8.300 nan 0.000 0.495 233 S N -0.171 115.566 115.700 0.063 0.000 2.348 233 S HA -0.224 4.246 4.470 -0.000 0.000 0.221 233 S C 2.340 176.949 174.600 0.016 0.000 1.033 233 S CA 1.406 59.634 58.200 0.046 0.000 1.010 233 S CB -0.228 63.000 63.200 0.045 0.000 0.891 233 S HN 0.329 nan 8.310 nan 0.000 0.442 234 R N 0.308 120.800 120.500 -0.014 0.000 2.066 234 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 234 R C 2.476 178.747 176.300 -0.049 0.000 1.131 234 R CA 1.259 57.342 56.100 -0.028 0.000 0.955 234 R CB -0.687 29.588 30.300 -0.041 0.000 0.851 234 R HN 0.465 nan 8.270 nan 0.000 0.432 235 A N 1.196 123.955 122.820 -0.103 0.000 1.842 235 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 235 A C 2.093 179.635 177.584 -0.070 0.000 1.206 235 A CA 1.574 53.523 52.037 -0.146 0.000 0.630 235 A CB -0.887 17.924 19.000 -0.315 0.000 0.839 235 A HN 0.351 nan 8.150 nan 0.000 0.447 236 L N -1.432 119.772 121.223 -0.032 0.000 2.551 236 L HA -0.064 4.276 4.340 -0.000 0.000 0.228 236 L C 1.269 178.203 176.870 0.107 0.000 1.153 236 L CA 0.952 55.843 54.840 0.086 0.000 0.851 236 L CB -0.549 41.565 42.059 0.091 0.000 0.959 236 L HN 0.674 nan 8.230 nan 0.000 0.451 237 N N -0.827 117.907 118.700 0.056 0.000 2.936 237 N HA -0.201 4.539 4.740 -0.000 0.000 0.236 237 N C 0.500 176.059 175.510 0.082 0.000 0.930 237 N CA 1.098 54.183 53.050 0.058 0.000 0.966 237 N CB -0.286 38.237 38.487 0.060 0.000 1.090 237 N HN 0.353 nan 8.380 nan 0.000 0.592 238 R N -0.127 120.442 120.500 0.115 0.000 2.596 238 R HA 0.444 4.784 4.340 -0.000 0.000 0.216 238 R C 0.189 176.553 176.300 0.106 0.000 1.348 238 R CA -0.698 55.481 56.100 0.132 0.000 1.009 238 R CB 0.479 30.910 30.300 0.219 0.000 1.947 238 R HN 0.061 nan 8.270 nan 0.000 0.526 239 R N 1.085 121.652 120.500 0.111 0.000 2.310 239 R HA 0.323 4.663 4.340 -0.000 0.000 0.324 239 R C -1.320 175.044 176.300 0.106 0.000 0.955 239 R CA -0.332 55.818 56.100 0.085 0.000 0.830 239 R CB 1.120 31.453 30.300 0.056 0.000 1.154 239 R HN 0.282 nan 8.270 nan 0.000 0.458 240 V N 3.193 123.163 119.914 0.094 0.000 2.630 240 V HA 0.541 4.661 4.120 -0.000 0.000 0.305 240 V C -0.169 175.973 176.094 0.080 0.000 1.046 240 V CA -0.551 61.806 62.300 0.094 0.000 0.934 240 V CB 2.018 33.872 31.823 0.050 0.000 1.003 240 V HN 0.823 nan 8.190 nan 0.000 0.451 241 T N 2.959 117.561 114.554 0.079 0.000 2.971 241 T HA 0.435 4.785 4.350 -0.000 0.000 0.304 241 T C -1.263 173.471 174.700 0.057 0.000 1.038 241 T CA -0.409 61.728 62.100 0.062 0.000 1.007 241 T CB 1.341 70.215 68.868 0.011 0.000 1.055 241 T HN 0.520 nan 8.240 nan 0.000 0.451 242 Y N 2.716 122.985 120.300 -0.051 0.000 2.310 242 Y HA 0.599 5.149 4.550 -0.000 0.000 0.326 242 Y C -0.789 174.966 175.900 -0.241 0.000 1.151 242 Y CA -0.789 57.229 58.100 -0.137 0.000 1.195 242 Y CB 0.891 39.286 38.460 -0.108 0.000 1.210 242 Y HN 0.434 nan 8.280 nan 0.000 0.483 243 V N 6.527 125.670 119.914 -1.285 0.000 2.419 243 V HA 0.204 4.324 4.120 -0.000 0.000 0.287 243 V C -0.683 174.776 176.094 -1.058 0.000 1.017 243 V CA -1.043 60.682 62.300 -0.958 0.000 0.844 243 V CB 1.240 32.488 31.823 -0.959 0.000 1.011 243 V HN 0.759 nan 8.190 nan 0.000 0.429 244 Q N 4.161 123.571 119.800 -0.650 0.000 2.296 244 Q HA 0.522 4.862 4.340 -0.000 0.000 0.263 244 Q C -0.533 175.327 176.000 -0.232 0.000 1.026 244 Q CA -0.299 55.287 55.803 -0.361 0.000 0.912 244 Q CB 1.467 30.172 28.738 -0.054 0.000 1.198 244 Q HN 0.841 nan 8.270 nan 0.000 0.407 245 V N 2.319 122.103 119.914 -0.215 0.000 2.581 245 V HA 0.486 4.606 4.120 -0.000 0.000 0.303 245 V C -2.384 173.630 176.094 -0.134 0.000 1.041 245 V CA -2.155 60.063 62.300 -0.137 0.000 0.907 245 V CB 1.572 33.336 31.823 -0.098 0.000 0.994 245 V HN 0.710 nan 8.190 nan 0.000 0.442 246 P HA -0.015 nan 4.420 nan 0.000 0.218 246 P C 0.105 177.333 177.300 -0.119 0.000 1.148 246 P CA 1.451 64.489 63.100 -0.104 0.000 0.822 246 P CB 0.183 31.834 31.700 -0.082 0.000 0.784 247 K N -1.048 119.281 120.400 -0.119 0.000 2.328 247 K HA 0.404 4.724 4.320 -0.000 0.000 0.246 247 K C -0.903 175.611 176.600 -0.144 0.000 0.955 247 K CA -1.114 55.097 56.287 -0.126 0.000 0.817 247 K CB 2.559 34.998 32.500 -0.102 0.000 1.208 247 K HN -0.385 nan 8.250 nan 0.000 0.432 248 V N 2.707 122.523 119.914 -0.163 0.000 2.479 248 V HA -0.019 4.101 4.120 -0.000 0.000 0.281 248 V C 0.168 176.183 176.094 -0.132 0.000 1.031 248 V CA 0.019 62.217 62.300 -0.170 0.000 1.038 248 V CB 0.253 31.952 31.823 -0.206 0.000 0.981 248 V HN 0.667 nan 8.190 nan 0.000 0.478 249 E N 5.538 125.676 120.200 -0.104 0.000 1.858 249 E HA 0.143 4.493 4.350 -0.000 0.000 0.267 249 E C -0.223 176.333 176.600 -0.074 0.000 1.215 249 E CA -0.356 55.992 56.400 -0.087 0.000 0.952 249 E CB 0.232 29.880 29.700 -0.087 0.000 1.058 249 E HN 0.455 nan 8.360 nan 0.000 0.407 250 I N 3.659 124.176 120.570 -0.090 0.000 2.553 250 I HA -0.075 4.095 4.170 -0.000 0.000 0.295 250 I C 0.868 176.958 176.117 -0.046 0.000 1.128 250 I CA 0.525 61.773 61.300 -0.087 0.000 2.128 250 I CB -1.064 36.872 38.000 -0.107 0.000 1.543 250 I HN 0.302 nan 8.210 nan 0.000 0.970 251 K N 1.668 122.057 120.400 -0.018 0.000 2.611 251 K HA 0.117 4.437 4.320 -0.000 0.000 0.193 251 K C 0.368 176.984 176.600 0.026 0.000 1.026 251 K CA 0.225 56.513 56.287 0.002 0.000 1.063 251 K CB 0.279 32.788 32.500 0.015 0.000 0.839 251 K HN 0.356 nan 8.250 nan 0.000 0.505 252 V N 0.354 120.280 119.914 0.021 0.000 3.048 252 V HA 0.202 4.322 4.120 -0.000 0.000 0.303 252 V C -1.768 174.331 176.094 0.008 0.000 1.214 252 V CA -1.250 61.073 62.300 0.038 0.000 0.984 252 V CB 2.037 33.916 31.823 0.093 0.000 1.054 252 V HN 0.074 nan 8.190 nan 0.000 0.430 253 N N 5.225 123.934 118.700 0.015 0.000 2.447 253 N HA 0.468 5.208 4.740 -0.000 0.000 0.263 253 N C -0.297 175.214 175.510 0.002 0.000 1.226 253 N CA 0.551 53.604 53.050 0.004 0.000 0.906 253 N CB 0.257 38.752 38.487 0.013 0.000 1.060 253 N HN 0.792 nan 8.380 nan 0.000 0.468 254 I N -1.179 119.386 120.570 -0.009 0.000 2.969 254 I HA 0.679 4.849 4.170 -0.000 0.000 0.307 254 I C -2.444 173.685 176.117 0.020 0.000 1.149 254 I CA -2.324 58.982 61.300 0.009 0.000 1.008 254 I CB 2.297 40.285 38.000 -0.021 0.000 1.232 254 I HN 0.243 nan 8.210 nan 0.000 0.435 255 P HA 0.007 nan 4.420 nan 0.000 0.271 255 P C 0.770 178.099 177.300 0.048 0.000 1.216 255 P CA -0.186 62.943 63.100 0.048 0.000 0.776 255 P CB 2.091 33.825 31.700 0.057 0.000 0.881 256 V N 3.352 123.282 119.914 0.026 0.000 2.380 256 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 256 V C 2.286 178.398 176.094 0.030 0.000 1.063 256 V CA 2.863 65.172 62.300 0.015 0.000 1.055 256 V CB -1.332 30.495 31.823 0.008 0.000 0.657 256 V HN 0.830 nan 8.190 nan 0.000 0.455 257 G N -1.577 107.251 108.800 0.047 0.000 2.514 257 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 257 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 257 G C 1.636 176.600 174.900 0.107 0.000 1.198 257 G CA 1.418 46.551 45.100 0.054 0.000 0.780 257 G HN 0.646 nan 8.290 nan 0.000 0.565 258 Y N 1.068 121.343 120.300 -0.042 0.000 2.181 258 Y HA -0.119 4.431 4.550 -0.000 0.000 0.288 258 Y C 3.129 178.993 175.900 -0.061 0.000 1.146 258 Y CA 1.345 59.414 58.100 -0.052 0.000 1.164 258 Y CB -0.024 38.407 38.460 -0.047 0.000 0.982 258 Y HN 0.167 nan 8.280 nan 0.000 0.515 259 R N 0.778 121.285 120.500 0.011 0.000 2.096 259 R HA -0.244 4.096 4.340 -0.000 0.000 0.240 259 R C 1.950 178.207 176.300 -0.072 0.000 1.139 259 R CA 2.390 58.429 56.100 -0.100 0.000 0.952 259 R CB -0.259 30.005 30.300 -0.060 0.000 0.854 259 R HN 0.480 nan 8.270 nan 0.000 0.436 260 E N -0.320 119.867 120.200 -0.021 0.000 2.077 260 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 260 E C 2.030 178.604 176.600 -0.043 0.000 0.989 260 E CA 1.281 57.665 56.400 -0.027 0.000 0.800 260 E CB -0.068 29.627 29.700 -0.009 0.000 0.746 260 E HN 0.288 nan 8.360 nan 0.000 0.452 261 Q N 1.291 121.084 119.800 -0.013 0.000 2.030 261 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 261 Q C 2.004 177.939 176.000 -0.109 0.000 0.986 261 Q CA 1.589 57.356 55.803 -0.059 0.000 0.843 261 Q CB -0.382 28.388 28.738 0.053 0.000 0.904 261 Q HN 0.303 nan 8.270 nan 0.000 0.420 262 L N 0.250 121.421 121.223 -0.088 0.000 2.131 262 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 262 L C 2.369 179.145 176.870 -0.157 0.000 1.092 262 L CA 1.550 56.291 54.840 -0.164 0.000 0.759 262 L CB -0.474 41.420 42.059 -0.276 0.000 0.903 262 L HN 0.340 nan 8.230 nan 0.000 0.435 263 E N 0.208 120.334 120.200 -0.123 0.000 2.110 263 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 263 E C 2.324 178.875 176.600 -0.081 0.000 0.988 263 E CA 1.154 57.496 56.400 -0.096 0.000 0.804 263 E CB -0.185 29.473 29.700 -0.069 0.000 0.745 263 E HN 0.527 nan 8.360 nan 0.000 0.458 264 A N 1.426 124.193 122.820 -0.089 0.000 1.898 264 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 264 A C 2.196 179.733 177.584 -0.078 0.000 1.181 264 A CA 0.902 52.895 52.037 -0.073 0.000 0.620 264 A CB -0.540 18.399 19.000 -0.102 0.000 0.819 264 A HN 0.119 nan 8.150 nan 0.000 0.442 265 I N 0.010 120.495 120.570 -0.143 0.000 2.208 265 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 265 I C 2.460 178.539 176.117 -0.063 0.000 1.097 265 I CA 1.696 62.925 61.300 -0.118 0.000 1.363 265 I CB -0.571 37.283 38.000 -0.242 0.000 1.051 265 I HN 0.473 nan 8.210 nan 0.000 0.413 266 E N 0.405 120.531 120.200 -0.123 0.000 2.097 266 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 266 E C 2.274 178.841 176.600 -0.055 0.000 1.000 266 E CA 1.586 57.913 56.400 -0.122 0.000 0.804 266 E CB -0.278 29.349 29.700 -0.121 0.000 0.740 266 E HN 0.363 nan 8.360 nan 0.000 0.454 267 V N 1.236 121.146 119.914 -0.007 0.000 2.244 267 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 267 V C 2.466 178.644 176.094 0.139 0.000 1.042 267 V CA 1.402 63.743 62.300 0.069 0.000 1.006 267 V CB -0.497 31.399 31.823 0.121 0.000 0.641 267 V HN 0.103 nan 8.190 nan 0.000 0.446 268 V N -0.574 119.386 119.914 0.077 0.000 2.287 268 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 268 V C 2.139 178.081 176.094 -0.254 0.000 1.053 268 V CA 2.382 64.612 62.300 -0.117 0.000 1.027 268 V CB -0.703 31.019 31.823 -0.169 0.000 0.646 268 V HN 0.476 nan 8.190 nan 0.000 0.447 269 F N 0.144 120.007 119.950 -0.145 0.000 2.582 269 F HA 0.334 4.861 4.527 -0.000 0.000 0.290 269 F C 2.157 177.899 175.800 -0.097 0.000 1.115 269 F CA 0.652 58.609 58.000 -0.072 0.000 1.445 269 F CB -0.899 38.152 39.000 0.085 0.000 1.126 269 F HN 0.126 nan 8.300 nan 0.000 0.574 270 G N -0.375 108.437 108.800 0.020 0.000 2.473 270 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.212 270 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.212 270 G C 1.482 176.333 174.900 -0.081 0.000 1.211 270 G CA 0.600 45.663 45.100 -0.061 0.000 0.813 270 G HN 0.321 nan 8.290 nan 0.000 0.541 271 E N -0.349 119.781 120.200 -0.117 0.000 2.031 271 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 271 E C 2.197 178.609 176.600 -0.313 0.000 0.994 271 E CA 1.061 57.320 56.400 -0.235 0.000 0.800 271 E CB -0.131 29.380 29.700 -0.315 0.000 0.752 271 E HN 0.539 nan 8.360 nan 0.000 0.447 272 H N -0.265 118.731 119.070 -0.123 0.000 2.520 272 H HA 0.160 4.716 4.556 -0.000 0.000 0.279 272 H C 0.433 175.604 175.328 -0.260 0.000 0.990 272 H CA 0.847 56.785 56.048 -0.183 0.000 1.288 272 H CB 0.456 30.017 29.762 -0.335 0.000 1.446 272 H HN 0.115 nan 8.280 nan 0.000 0.538 273 K N 0.092 120.385 120.400 -0.179 0.000 3.167 273 K HA -0.115 4.205 4.320 -0.000 0.000 0.272 273 K C 0.157 176.539 176.600 -0.364 0.000 1.137 273 K CA 0.202 56.379 56.287 -0.185 0.000 0.800 273 K CB -1.391 31.071 32.500 -0.063 0.000 1.253 273 K HN 0.301 nan 8.250 nan 0.000 0.497 274 A N 0.888 123.250 122.820 -0.762 0.000 2.310 274 A HA 0.493 4.813 4.320 -0.000 0.000 0.260 274 A C -1.934 175.260 177.584 -0.650 0.000 1.112 274 A CA -0.810 50.635 52.037 -0.987 0.000 0.804 274 A CB 0.087 17.921 19.000 -1.943 0.000 1.081 274 A HN 0.029 nan 8.150 nan 0.000 0.499 275 P HA 0.201 nan 4.420 nan 0.000 0.274 275 P C -0.017 177.263 177.300 -0.033 0.000 1.246 275 P CA -0.044 62.992 63.100 -0.108 0.000 0.795 275 P CB 0.310 32.024 31.700 0.024 0.000 1.006 276 Y N 0.216 120.518 120.300 0.004 0.000 2.314 276 Y HA 0.186 4.736 4.550 -0.000 0.000 0.294 276 Y C 0.194 176.011 175.900 -0.137 0.000 1.119 276 Y CA 0.987 59.171 58.100 0.140 0.000 1.179 276 Y CB 0.199 38.527 38.460 -0.221 0.000 1.025 276 Y HN 0.090 nan 8.280 nan 0.000 0.541 277 F N 2.751 122.799 119.950 0.163 0.000 2.311 277 F HA 0.375 4.902 4.527 0.000 0.000 0.371 277 F C -1.978 173.777 175.800 -0.076 0.000 1.083 277 F CA -3.705 54.306 58.000 0.020 0.000 1.113 277 F CB 1.020 40.096 39.000 0.125 0.000 1.349 277 F HN -0.033 nan 8.300 nan 0.000 0.470 278 P HA 0.063 nan 4.420 nan 0.000 0.255 278 P C -0.156 176.839 177.300 -0.509 0.000 1.301 278 P CA 0.314 63.249 63.100 -0.276 0.000 0.817 278 P CB 0.322 31.823 31.700 -0.332 0.000 1.259 279 L N 1.061 122.033 121.223 -0.419 0.000 2.350 279 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 279 L C -1.083 175.621 176.870 -0.277 0.000 1.099 279 L CA -1.946 52.620 54.840 -0.456 0.000 0.808 279 L CB -0.050 41.627 42.059 -0.635 0.000 1.149 279 L HN -0.224 nan 8.230 nan 0.000 0.442 280 P HA -0.245 nan 4.420 nan 0.000 0.217 280 P C 1.089 178.303 177.300 -0.144 0.000 1.162 280 P CA 1.433 64.460 63.100 -0.121 0.000 0.901 280 P CB 0.074 31.717 31.700 -0.095 0.000 0.793 281 E N -0.759 119.265 120.200 -0.293 0.000 2.338 281 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 281 E C 1.561 178.121 176.600 -0.066 0.000 1.007 281 E CA 1.194 57.438 56.400 -0.260 0.000 0.849 281 E CB -1.103 28.349 29.700 -0.413 0.000 0.774 281 E HN 0.408 nan 8.360 nan 0.000 0.506 282 F N 0.773 120.657 119.950 -0.111 0.000 2.717 282 F HA 0.189 4.716 4.527 -0.000 0.000 0.297 282 F C 0.952 176.742 175.800 -0.016 0.000 1.113 282 F CA -0.447 57.499 58.000 -0.091 0.000 1.319 282 F CB 0.750 39.655 39.000 -0.159 0.000 1.097 282 F HN -0.172 nan 8.300 nan 0.000 0.595 283 S N 1.818 117.595 115.700 0.129 0.000 3.208 283 S HA 0.307 4.777 4.470 -0.000 0.000 0.195 283 S C 0.255 174.896 174.600 0.067 0.000 1.394 283 S CA -0.468 57.789 58.200 0.095 0.000 1.127 283 S CB -0.200 63.038 63.200 0.065 0.000 1.282 283 S HN 0.164 nan 8.310 nan 0.000 0.513 317 V N 2.307 122.222 119.914 0.002 0.000 2.428 317 V HA -0.265 3.855 4.120 -0.000 0.000 0.255 317 V C 1.904 177.897 176.094 -0.168 0.000 1.080 317 V CA 3.130 65.389 62.300 -0.069 0.000 1.083 317 V CB -0.440 31.319 31.823 -0.108 0.000 0.665 317 V HN 0.948 nan 8.190 nan 0.000 0.461 318 T N -3.739 110.721 114.554 -0.157 0.000 3.113 318 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 318 T C 1.442 176.015 174.700 -0.211 0.000 1.143 318 T CA 1.004 62.956 62.100 -0.247 0.000 1.090 318 T CB -0.498 68.220 68.868 -0.249 0.000 0.922 318 T HN 0.592 nan 8.240 nan 0.000 0.521 319 D N 2.092 122.426 120.400 -0.110 0.000 2.087 319 D HA -0.111 4.529 4.640 -0.000 0.000 0.192 319 D C 2.138 178.414 176.300 -0.039 0.000 0.993 319 D CA 1.394 55.365 54.000 -0.049 0.000 0.828 319 D CB -0.227 40.574 40.800 0.003 0.000 0.968 319 D HN 0.570 nan 8.370 nan 0.000 0.448 320 E N 0.610 120.791 120.200 -0.032 0.000 2.085 320 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 320 E C 2.100 178.646 176.600 -0.090 0.000 0.994 320 E CA 0.994 57.398 56.400 0.006 0.000 0.801 320 E CB -0.052 29.674 29.700 0.045 0.000 0.743 320 E HN 0.183 nan 8.360 nan 0.000 0.453 321 A N 1.407 124.070 122.820 -0.261 0.000 1.877 321 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 321 A C 2.056 179.535 177.584 -0.174 0.000 1.186 321 A CA 1.417 53.182 52.037 -0.453 0.000 0.620 321 A CB -0.434 17.981 19.000 -0.975 0.000 0.822 321 A HN 0.101 nan 8.150 nan 0.000 0.443 322 R N -0.553 119.874 120.500 -0.122 0.000 2.120 322 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 322 R C 2.287 178.687 176.300 0.166 0.000 1.123 322 R CA 1.475 57.633 56.100 0.098 0.000 0.975 322 R CB -0.237 30.059 30.300 -0.006 0.000 0.866 322 R HN 0.622 nan 8.270 nan 0.000 0.446 323 K N 1.087 121.557 120.400 0.117 0.000 2.155 323 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 323 K C 1.863 178.582 176.600 0.198 0.000 1.052 323 K CA 0.870 57.245 56.287 0.147 0.000 0.948 323 K CB 0.120 32.702 32.500 0.138 0.000 0.728 323 K HN 0.128 nan 8.250 nan 0.000 0.448 324 L N -0.576 120.769 121.223 0.204 0.000 2.179 324 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 324 L C 0.962 178.065 176.870 0.388 0.000 1.096 324 L CA 0.341 55.319 54.840 0.230 0.000 0.779 324 L CB 0.066 42.166 42.059 0.069 0.000 0.922 324 L HN 0.319 nan 8.230 nan 0.000 0.443 325 W N -0.288 121.150 121.300 0.230 0.000 2.934 325 W HA 0.200 4.860 4.660 -0.000 0.000 0.333 325 W C -0.024 176.692 176.519 0.329 0.000 1.035 325 W CA -0.631 56.855 57.345 0.235 0.000 1.256 325 W CB 1.609 31.201 29.460 0.220 0.000 1.306 325 W HN -0.117 nan 8.180 nan 0.000 0.430 326 S N 2.227 117.780 115.700 -0.245 0.000 2.568 326 S HA 0.211 4.681 4.470 -0.000 0.000 0.232 326 S C 0.769 174.992 174.600 -0.629 0.000 0.975 326 S CA 0.246 58.338 58.200 -0.181 0.000 0.949 326 S CB 0.739 63.918 63.200 -0.034 0.000 0.829 326 S HN 0.585 nan 8.310 nan 0.000 0.479 327 G N 2.421 110.223 108.800 -1.664 0.000 3.959 327 G HA2 0.300 4.260 3.960 -0.000 0.000 0.298 327 G HA3 0.300 4.260 3.960 -0.000 0.000 0.298 327 G C 0.313 174.684 174.900 -0.880 0.000 1.211 327 G CA -1.008 43.263 45.100 -1.381 0.000 1.001 327 G HN 0.589 nan 8.290 nan 0.000 0.561 328 W N 0.060 120.821 121.300 -0.899 0.000 2.137 328 W HA 0.494 5.154 4.660 -0.000 0.000 0.344 328 W C -0.207 176.159 176.519 -0.255 0.000 1.286 328 W CA -1.332 55.688 57.345 -0.542 0.000 1.240 328 W CB 0.505 29.438 29.460 -0.878 0.000 1.141 328 W HN 0.044 nan 8.180 nan 0.000 0.579 329 R N 2.994 123.475 120.500 -0.032 0.000 2.255 329 R HA 0.102 4.442 4.340 -0.000 0.000 0.326 329 R C 0.035 176.340 176.300 0.007 0.000 0.986 329 R CA -0.467 55.446 56.100 -0.313 0.000 0.847 329 R CB 0.559 30.342 30.300 -0.862 0.000 1.111 329 R HN 0.539 nan 8.270 nan 0.000 0.452 330 D N 3.889 124.265 120.400 -0.040 0.000 2.411 330 D HA -0.041 4.599 4.640 -0.000 0.000 0.251 330 D C 1.002 177.298 176.300 -0.007 0.000 1.201 330 D CA -0.571 53.508 54.000 0.132 0.000 0.996 330 D CB 0.619 41.486 40.800 0.111 0.000 1.101 330 D HN 0.450 nan 8.370 nan 0.000 0.504 331 M N -0.056 119.519 119.600 -0.042 0.000 2.108 331 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 331 M C 1.890 178.032 176.300 -0.263 0.000 1.066 331 M CA 1.980 57.176 55.300 -0.174 0.000 1.107 331 M CB -0.694 31.729 32.600 -0.296 0.000 1.356 331 M HN 0.698 nan 8.290 nan 0.000 0.406 332 E N -0.532 119.528 120.200 -0.233 0.000 2.058 332 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 332 E C 1.977 178.424 176.600 -0.255 0.000 0.997 332 E CA 1.786 58.026 56.400 -0.267 0.000 0.801 332 E CB -0.300 29.291 29.700 -0.182 0.000 0.746 332 E HN 0.741 nan 8.360 nan 0.000 0.450 333 E N -0.669 119.412 120.200 -0.199 0.000 2.077 333 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 333 E C 2.002 178.491 176.600 -0.185 0.000 0.989 333 E CA 1.248 57.535 56.400 -0.189 0.000 0.800 333 E CB -0.346 29.233 29.700 -0.202 0.000 0.746 333 E HN 0.477 nan 8.360 nan 0.000 0.452 334 Y N 0.824 120.973 120.300 -0.251 0.000 2.089 334 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 334 Y C 2.230 177.996 175.900 -0.224 0.000 1.139 334 Y CA 2.203 60.181 58.100 -0.204 0.000 1.123 334 Y CB -0.704 37.646 38.460 -0.183 0.000 0.980 334 Y HN 0.133 nan 8.280 nan 0.000 0.493 335 A N 0.937 123.342 122.820 -0.691 0.000 1.903 335 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 335 A C 2.401 179.696 177.584 -0.480 0.000 1.191 335 A CA 2.346 53.802 52.037 -0.968 0.000 0.638 335 A CB -1.002 17.095 19.000 -1.504 0.000 0.823 335 A HN 0.635 nan 8.150 nan 0.000 0.451 336 R N -0.821 119.463 120.500 -0.361 0.000 2.055 336 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 336 R C 1.937 178.132 176.300 -0.175 0.000 1.143 336 R CA 1.496 57.474 56.100 -0.203 0.000 0.945 336 R CB -0.185 30.013 30.300 -0.170 0.000 0.841 336 R HN 0.511 nan 8.270 nan 0.000 0.429 337 E N -0.204 119.881 120.200 -0.192 0.000 2.299 337 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 337 E C 1.909 178.414 176.600 -0.158 0.000 0.998 337 E CA 0.743 57.054 56.400 -0.148 0.000 0.851 337 E CB 0.395 30.026 29.700 -0.114 0.000 0.795 337 E HN 0.247 nan 8.360 nan 0.000 0.492 338 V N 0.374 120.134 119.914 -0.256 0.000 2.721 338 V HA -0.046 4.074 4.120 -0.000 0.000 0.236 338 V C 1.923 177.853 176.094 -0.273 0.000 1.116 338 V CA 0.407 62.571 62.300 -0.227 0.000 1.148 338 V CB -0.657 31.089 31.823 -0.129 0.000 0.886 338 V HN 0.026 nan 8.190 nan 0.000 0.490 339 F N 2.743 122.226 119.950 -0.779 0.000 2.053 339 F HA -0.232 4.295 4.527 -0.000 0.000 0.295 339 F C -0.219 175.520 175.800 -0.102 0.000 1.102 339 F CA 2.884 60.624 58.000 -0.432 0.000 1.225 339 F CB -1.823 36.907 39.000 -0.451 0.000 0.961 339 F HN 0.191 nan 8.300 nan 0.000 0.495 340 P HA -0.226 nan 4.420 nan 0.000 0.214 340 P C 2.152 179.243 177.300 -0.349 0.000 1.163 340 P CA 2.149 65.041 63.100 -0.347 0.000 0.889 340 P CB -0.145 31.410 31.700 -0.242 0.000 0.790 341 I N -0.432 120.000 120.570 -0.230 0.000 2.226 341 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 341 I C 2.304 178.337 176.117 -0.140 0.000 1.100 341 I CA 1.637 62.836 61.300 -0.169 0.000 1.374 341 I CB -1.594 36.341 38.000 -0.108 0.000 1.057 341 I HN 0.091 nan 8.210 nan 0.000 0.413 342 E N 0.775 120.905 120.200 -0.116 0.000 2.049 342 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 342 E C 2.132 178.676 176.600 -0.095 0.000 1.007 342 E CA 1.556 57.929 56.400 -0.045 0.000 0.809 342 E CB 0.118 29.846 29.700 0.047 0.000 0.749 342 E HN 0.355 nan 8.360 nan 0.000 0.450 343 E N 0.423 120.495 120.200 -0.213 0.000 2.035 343 E HA -0.283 4.067 4.350 -0.000 0.000 0.204 343 E C 2.067 178.578 176.600 -0.148 0.000 1.025 343 E CA 1.292 57.583 56.400 -0.183 0.000 0.835 343 E CB -0.477 29.068 29.700 -0.260 0.000 0.764 343 E HN 0.403 nan 8.360 nan 0.000 0.457 344 E N 0.380 120.442 120.200 -0.229 0.000 2.147 344 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 344 E C 1.868 178.405 176.600 -0.105 0.000 1.005 344 E CA 1.210 57.496 56.400 -0.191 0.000 0.810 344 E CB -0.046 29.524 29.700 -0.218 0.000 0.736 344 E HN 0.213 nan 8.360 nan 0.000 0.460 345 A N 0.753 123.525 122.820 -0.080 0.000 2.066 345 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 345 A C 1.759 179.333 177.584 -0.016 0.000 1.157 345 A CA 0.851 52.864 52.037 -0.039 0.000 0.670 345 A CB -0.225 18.761 19.000 -0.022 0.000 0.804 345 A HN 0.231 nan 8.150 nan 0.000 0.453 346 N N -0.638 118.052 118.700 -0.017 0.000 2.457 346 N HA 0.033 4.773 4.740 -0.000 0.000 0.180 346 N C 1.121 176.634 175.510 0.004 0.000 1.050 346 N CA 1.211 54.264 53.050 0.004 0.000 0.906 346 N CB 0.252 38.740 38.487 0.000 0.000 0.968 346 N HN 0.648 nan 8.380 nan 0.000 0.445 347 G N 0.166 108.958 108.800 -0.012 0.000 2.143 347 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.175 347 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.175 347 G C -0.264 174.635 174.900 -0.002 0.000 1.004 347 G CA -0.426 44.670 45.100 -0.007 0.000 0.671 347 G HN 0.151 nan 8.290 nan 0.000 0.512 348 L N 1.527 122.743 121.223 -0.011 0.000 2.360 348 L HA 0.652 4.992 4.340 -0.000 0.000 0.271 348 L C -0.272 176.541 176.870 -0.093 0.000 1.057 348 L CA -0.654 54.203 54.840 0.027 0.000 0.803 348 L CB 1.278 43.422 42.059 0.143 0.000 1.207 348 L HN 0.331 nan 8.230 nan 0.000 0.445 349 D N 1.388 121.762 120.400 -0.043 0.000 2.472 349 D HA 0.097 4.737 4.640 -0.000 0.000 0.248 349 D C -0.253 176.040 176.300 -0.012 0.000 1.271 349 D CA -0.538 53.385 54.000 -0.127 0.000 0.888 349 D CB 0.253 41.021 40.800 -0.053 0.000 1.337 349 D HN 0.792 nan 8.370 nan 0.000 0.526 350 W N 2.188 123.507 121.300 0.031 0.000 2.592 350 W HA 0.096 4.756 4.660 -0.000 0.000 0.306 350 W C 0.993 177.556 176.519 0.072 0.000 0.991 350 W CA -0.414 56.968 57.345 0.061 0.000 1.430 350 W CB -0.430 29.098 29.460 0.114 0.000 1.017 350 W HN 0.044 nan 8.180 nan 0.000 0.557 351 M N 1.324 120.586 119.600 -0.564 0.000 2.514 351 M HA 0.282 4.762 4.480 -0.000 0.000 0.258 351 M C 0.522 176.695 176.300 -0.211 0.000 1.119 351 M CA 0.615 55.627 55.300 -0.481 0.000 1.111 351 M CB -1.226 30.783 32.600 -0.985 0.000 1.390 351 M HN -0.117 nan 8.290 nan 0.000 0.475 352 L N 0.000 121.112 121.223 -0.185 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 352 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502