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 2gz2_1_B DATA FIRST_RESID 2 DATA SEQUENCE GYTVAVVGAT GAVGAQMIKM LEESTLPIDK IRYLASARSA GKSLKFKDQD DATA SEQUENCE ITIEETTETA FEGVDIALFS AGSSTSAKYA PYAVKAGVVV VDNTSYFRQN DATA SEQUENCE PDVPLVVPEV NAHALDAHNG IIACPNCSTI QMMVALEPVR QKWGLDRIIV DATA SEQUENCE STYQAVSGAG MGAILETQRE LREVLNDGVK PCDLHAEILP SGGDKKHYPI DATA SEQUENCE AFNALPQIDV FTDNDYTYEE MKMTKETKKI MEDDSIAVSA TCVRIPVLSA DATA SEQUENCE HSESVYIETK EVAPIEEVKA AIAAFPGAVL EDDVAHQIYP QAINAVGSRD DATA SEQUENCE TFVGRIRKDL DAEKGIHMWV VSDNLLKGAA WNSVQIAETL HERGLVRPTA DATA SEQUENCE ELKFELK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.696 174.900 -0.339 0.000 0.946 2 G CA 0.000 44.904 45.100 -0.327 0.000 0.502 3 Y N 0.070 120.344 120.300 -0.044 0.000 2.387 3 Y HA 0.621 5.170 4.550 -0.001 0.000 0.330 3 Y C 1.030 176.905 175.900 -0.042 0.000 1.133 3 Y CA -0.551 57.530 58.100 -0.032 0.000 1.152 3 Y CB 2.104 40.541 38.460 -0.038 0.000 1.215 3 Y HN 0.366 nan 8.280 nan 0.000 0.466 4 T N 3.326 117.971 114.554 0.151 0.000 2.743 4 T HA 0.478 4.827 4.350 -0.001 0.000 0.293 4 T C -0.602 174.136 174.700 0.062 0.000 0.945 4 T CA -0.496 61.639 62.100 0.059 0.000 1.030 4 T CB 0.122 69.015 68.868 0.040 0.000 0.912 4 T HN 0.304 nan 8.240 nan 0.000 0.483 5 V N 2.954 122.870 119.914 0.004 0.000 2.448 5 V HA 0.754 4.873 4.120 -0.001 0.000 0.295 5 V C 0.172 176.259 176.094 -0.010 0.000 1.025 5 V CA -1.031 61.271 62.300 0.003 0.000 0.859 5 V CB 1.466 33.280 31.823 -0.015 0.000 0.988 5 V HN 1.035 nan 8.190 nan 0.000 0.431 6 A N 4.438 127.288 122.820 0.049 0.000 2.325 6 A HA 0.866 5.186 4.320 -0.001 0.000 0.333 6 A C -0.707 176.922 177.584 0.076 0.000 1.155 6 A CA -0.568 51.501 52.037 0.053 0.000 0.814 6 A CB 1.552 20.607 19.000 0.091 0.000 1.206 6 A HN 0.683 nan 8.150 nan 0.000 0.482 7 V N 3.025 122.993 119.914 0.090 0.000 2.350 7 V HA 0.322 4.441 4.120 -0.001 0.000 0.285 7 V C -0.289 175.777 176.094 -0.046 0.000 1.014 7 V CA -0.487 61.846 62.300 0.056 0.000 0.831 7 V CB 1.223 33.109 31.823 0.106 0.000 1.000 7 V HN 0.624 nan 8.190 nan 0.000 0.433 8 V N 3.716 123.522 119.914 -0.179 0.000 2.432 8 V HA 0.710 4.829 4.120 -0.001 0.000 0.275 8 V C 1.121 177.107 176.094 -0.180 0.000 1.043 8 V CA 0.481 62.595 62.300 -0.311 0.000 0.925 8 V CB 0.715 32.039 31.823 -0.831 0.000 0.985 8 V HN 1.210 nan 8.190 nan 0.000 0.466 9 G N 3.876 112.601 108.800 -0.126 0.000 2.204 9 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.244 9 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.244 9 G C 0.756 175.602 174.900 -0.090 0.000 1.062 9 G CA 0.311 45.367 45.100 -0.073 0.000 0.798 9 G HN 1.329 nan 8.290 nan 0.000 0.496 10 A N -0.378 122.362 122.820 -0.133 0.000 2.067 10 A HA 0.212 4.532 4.320 -0.001 0.000 0.219 10 A C 2.528 179.971 177.584 -0.235 0.000 1.158 10 A CA 2.582 54.471 52.037 -0.246 0.000 0.661 10 A CB -0.517 18.223 19.000 -0.433 0.000 0.801 10 A HN 1.532 nan 8.150 nan 0.000 0.452 11 T N -2.625 111.842 114.554 -0.145 0.000 3.043 11 T HA 0.295 4.644 4.350 -0.001 0.000 0.263 11 T C 1.219 175.880 174.700 -0.065 0.000 1.094 11 T CA 0.472 62.511 62.100 -0.100 0.000 1.127 11 T CB -0.470 68.360 68.868 -0.063 0.000 0.905 11 T HN 0.410 nan 8.240 nan 0.000 0.490 12 G N 0.414 109.182 108.800 -0.053 0.000 2.631 12 G HA2 0.453 4.412 3.960 -0.001 0.000 0.271 12 G HA3 0.453 4.412 3.960 -0.001 0.000 0.271 12 G C 1.271 176.158 174.900 -0.023 0.000 1.302 12 G CA -0.205 44.879 45.100 -0.026 0.000 1.002 12 G HN 0.362 nan 8.290 nan 0.000 0.519 13 A N -1.185 121.632 122.820 -0.005 0.000 1.873 13 A HA 0.017 4.336 4.320 -0.001 0.000 0.215 13 A C 2.548 180.136 177.584 0.006 0.000 1.186 13 A CA 1.979 54.017 52.037 0.003 0.000 0.616 13 A CB -0.668 18.341 19.000 0.015 0.000 0.823 13 A HN 0.500 nan 8.150 nan 0.000 0.442 14 V N -0.092 119.828 119.914 0.011 0.000 2.358 14 V HA -0.138 3.982 4.120 -0.001 0.000 0.246 14 V C 2.834 178.931 176.094 0.006 0.000 1.047 14 V CA 1.849 64.160 62.300 0.017 0.000 1.035 14 V CB -1.434 30.405 31.823 0.026 0.000 0.658 14 V HN 0.607 nan 8.190 nan 0.000 0.452 15 G N -0.250 108.541 108.800 -0.016 0.000 2.442 15 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.219 15 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.219 15 G C 1.739 176.596 174.900 -0.071 0.000 1.141 15 G CA 1.106 46.176 45.100 -0.051 0.000 0.763 15 G HN 0.610 nan 8.290 nan 0.000 0.554 16 A N -0.088 122.697 122.820 -0.058 0.000 1.930 16 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 16 A C 2.377 179.953 177.584 -0.013 0.000 1.175 16 A CA 1.773 53.778 52.037 -0.053 0.000 0.627 16 A CB -0.225 18.752 19.000 -0.037 0.000 0.815 16 A HN 0.327 nan 8.150 nan 0.000 0.443 17 Q N -1.173 118.632 119.800 0.009 0.000 2.311 17 Q HA 0.060 4.399 4.340 -0.001 0.000 0.203 17 Q C 1.940 177.977 176.000 0.062 0.000 0.954 17 Q CA 0.932 56.757 55.803 0.036 0.000 0.885 17 Q CB -0.342 28.423 28.738 0.046 0.000 0.963 17 Q HN 0.762 nan 8.270 nan 0.000 0.471 18 M N -0.153 119.479 119.600 0.054 0.000 2.175 18 M HA -0.100 4.379 4.480 -0.001 0.000 0.264 18 M C 1.955 178.327 176.300 0.120 0.000 1.063 18 M CA 1.163 56.513 55.300 0.083 0.000 1.119 18 M CB -0.060 32.575 32.600 0.060 0.000 1.377 18 M HN 0.111 nan 8.290 nan 0.000 0.415 19 I N -0.417 120.206 120.570 0.089 0.000 2.179 19 I HA -0.329 3.840 4.170 -0.001 0.000 0.242 19 I C 2.465 178.662 176.117 0.133 0.000 1.088 19 I CA 1.314 62.716 61.300 0.169 0.000 1.357 19 I CB -0.445 37.597 38.000 0.070 0.000 1.051 19 I HN 0.270 nan 8.210 nan 0.000 0.409 20 K N 0.515 120.952 120.400 0.062 0.000 2.097 20 K HA -0.160 4.159 4.320 -0.001 0.000 0.205 20 K C 2.208 178.837 176.600 0.049 0.000 1.050 20 K CA 1.261 57.562 56.287 0.024 0.000 0.938 20 K CB 0.102 32.609 32.500 0.011 0.000 0.718 20 K HN 0.161 nan 8.250 nan 0.000 0.442 21 M N 0.640 120.302 119.600 0.103 0.000 2.319 21 M HA -0.082 4.398 4.480 -0.001 0.000 0.265 21 M C 2.048 178.453 176.300 0.175 0.000 1.068 21 M CA 1.143 56.532 55.300 0.148 0.000 1.118 21 M CB -0.496 32.240 32.600 0.227 0.000 1.395 21 M HN 0.183 nan 8.290 nan 0.000 0.435 22 L N -0.459 120.889 121.223 0.208 0.000 2.109 22 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 22 L C 2.257 179.295 176.870 0.279 0.000 1.086 22 L CA 0.965 55.981 54.840 0.294 0.000 0.760 22 L CB -0.455 41.859 42.059 0.424 0.000 0.910 22 L HN 0.323 nan 8.230 nan 0.000 0.437 23 E N 0.253 120.504 120.200 0.084 0.000 2.118 23 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 23 E C 1.278 177.841 176.600 -0.062 0.000 0.992 23 E CA 1.211 57.482 56.400 -0.214 0.000 0.804 23 E CB 0.065 29.556 29.700 -0.347 0.000 0.741 23 E HN 0.528 nan 8.360 nan 0.000 0.458 24 E N 0.231 120.433 120.200 0.003 0.000 2.465 24 E HA 0.105 4.455 4.350 -0.001 0.000 0.195 24 E C -0.107 176.523 176.600 0.049 0.000 1.028 24 E CA -0.319 56.083 56.400 0.004 0.000 0.899 24 E CB 0.901 30.586 29.700 -0.026 0.000 1.032 24 E HN -0.100 nan 8.360 nan 0.000 0.468 25 S N 0.364 116.127 115.700 0.106 0.000 2.617 25 S HA 0.062 4.531 4.470 -0.001 0.000 0.269 25 S C 1.458 176.127 174.600 0.115 0.000 1.292 25 S CA -0.214 58.071 58.200 0.142 0.000 1.010 25 S CB 1.005 64.312 63.200 0.178 0.000 0.944 25 S HN 0.292 nan 8.310 nan 0.000 0.536 26 T N 1.955 116.581 114.554 0.120 0.000 3.088 26 T HA 0.137 4.486 4.350 -0.001 0.000 0.259 26 T C 0.677 175.430 174.700 0.090 0.000 1.122 26 T CA -0.095 62.065 62.100 0.101 0.000 1.095 26 T CB -0.292 68.643 68.868 0.111 0.000 0.930 26 T HN 0.331 nan 8.240 nan 0.000 0.508 27 L N 4.309 125.589 121.223 0.094 0.000 2.559 27 L HA 0.228 4.567 4.340 -0.001 0.000 0.274 27 L C -1.960 174.940 176.870 0.051 0.000 1.205 27 L CA -1.684 53.189 54.840 0.054 0.000 0.907 27 L CB 0.025 42.134 42.059 0.084 0.000 1.153 27 L HN 0.109 nan 8.230 nan 0.000 0.490 28 P HA 0.178 nan 4.420 nan 0.000 0.274 28 P C -0.740 176.565 177.300 0.007 0.000 1.291 28 P CA 0.164 63.240 63.100 -0.040 0.000 0.815 28 P CB 0.085 31.691 31.700 -0.157 0.000 0.897 29 I N 3.314 123.909 120.570 0.040 0.000 2.355 29 I HA 0.184 4.354 4.170 -0.001 0.000 0.288 29 I C 0.890 177.000 176.117 -0.013 0.000 0.999 29 I CA -0.391 60.930 61.300 0.034 0.000 1.163 29 I CB 1.666 39.679 38.000 0.023 0.000 1.316 29 I HN 0.111 nan 8.210 nan 0.000 0.454 30 D N 4.107 124.489 120.400 -0.031 0.000 2.240 30 D HA 0.046 4.685 4.640 -0.001 0.000 0.206 30 D C 0.553 176.813 176.300 -0.066 0.000 0.963 30 D CA 1.248 55.222 54.000 -0.044 0.000 0.863 30 D CB 0.465 41.238 40.800 -0.046 0.000 0.973 30 D HN 0.370 nan 8.370 nan 0.000 0.501 31 K N 0.363 120.709 120.400 -0.091 0.000 2.501 31 K HA 0.342 4.661 4.320 -0.001 0.000 0.252 31 K C -1.601 174.871 176.600 -0.213 0.000 0.934 31 K CA -0.542 55.664 56.287 -0.135 0.000 0.797 31 K CB 2.078 34.525 32.500 -0.090 0.000 1.270 31 K HN -0.226 nan 8.250 nan 0.000 0.431 32 I N 3.882 124.252 120.570 -0.334 0.000 2.441 32 I HA 0.451 4.620 4.170 -0.001 0.000 0.295 32 I C -0.414 175.477 176.117 -0.378 0.000 0.994 32 I CA -0.772 60.263 61.300 -0.442 0.000 1.144 32 I CB 1.852 39.347 38.000 -0.842 0.000 1.314 32 I HN 0.643 nan 8.210 nan 0.000 0.445 33 R N 5.277 125.610 120.500 -0.278 0.000 2.686 33 R HA 0.507 4.846 4.340 -0.001 0.000 0.286 33 R C -1.669 174.589 176.300 -0.071 0.000 0.969 33 R CA -0.781 55.184 56.100 -0.225 0.000 0.898 33 R CB 2.380 32.592 30.300 -0.146 0.000 1.183 33 R HN 0.293 nan 8.270 nan 0.000 0.456 34 Y N 2.537 122.778 120.300 -0.099 0.000 2.334 34 Y HA 0.382 4.932 4.550 -0.001 0.000 0.336 34 Y C -0.427 175.401 175.900 -0.120 0.000 0.960 34 Y CA -1.204 56.844 58.100 -0.086 0.000 1.164 34 Y CB 1.117 39.548 38.460 -0.048 0.000 1.155 34 Y HN 0.280 nan 8.280 nan 0.000 0.478 35 L N 2.677 123.902 121.223 0.003 0.000 2.325 35 L HA 0.902 5.241 4.340 -0.001 0.000 0.278 35 L C 0.257 177.061 176.870 -0.110 0.000 1.023 35 L CA -0.421 54.349 54.840 -0.116 0.000 0.811 35 L CB 1.541 43.459 42.059 -0.235 0.000 1.249 35 L HN 0.772 nan 8.230 nan 0.000 0.431 36 A N 0.852 123.606 122.820 -0.110 0.000 3.742 36 A HA 0.838 5.158 4.320 -0.001 0.000 0.282 36 A C -0.464 177.070 177.584 -0.084 0.000 1.117 36 A CA 0.302 52.287 52.037 -0.086 0.000 0.624 36 A CB 0.532 19.498 19.000 -0.058 0.000 1.548 36 A HN 0.621 nan 8.150 nan 0.000 0.723 37 S N -0.943 114.729 115.700 -0.047 0.000 2.694 37 S HA 0.595 5.065 4.470 -0.001 0.000 0.278 37 S C 1.333 175.912 174.600 -0.034 0.000 1.152 37 S CA 0.411 58.592 58.200 -0.031 0.000 1.010 37 S CB 1.011 64.211 63.200 -0.001 0.000 1.104 37 S HN 2.084 nan 8.310 nan 0.000 0.547 38 A N 1.185 123.992 122.820 -0.021 0.000 1.986 38 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 38 A C 2.355 179.929 177.584 -0.016 0.000 1.171 38 A CA 1.757 53.782 52.037 -0.020 0.000 0.640 38 A CB -1.029 17.966 19.000 -0.009 0.000 0.811 38 A HN 0.907 nan 8.150 nan 0.000 0.451 39 R N -1.194 119.300 120.500 -0.011 0.000 2.193 39 R HA 0.089 4.429 4.340 -0.001 0.000 0.213 39 R C 1.414 177.708 176.300 -0.011 0.000 1.055 39 R CA 1.585 57.680 56.100 -0.008 0.000 0.995 39 R CB -0.466 29.832 30.300 -0.004 0.000 0.893 39 R HN 0.302 nan 8.270 nan 0.000 0.459 40 S N 0.852 116.543 115.700 -0.015 0.000 2.524 40 S HA 0.250 4.719 4.470 -0.001 0.000 0.216 40 S C 0.782 175.373 174.600 -0.015 0.000 0.987 40 S CA 0.122 58.313 58.200 -0.015 0.000 0.909 40 S CB 0.450 63.638 63.200 -0.019 0.000 0.781 40 S HN 0.528 nan 8.310 nan 0.000 0.521 41 A N 0.953 123.759 122.820 -0.023 0.000 2.567 41 A HA 0.452 4.771 4.320 -0.001 0.000 0.240 41 A C 1.548 179.121 177.584 -0.019 0.000 1.053 41 A CA 0.667 52.687 52.037 -0.028 0.000 0.755 41 A CB -0.701 18.275 19.000 -0.039 0.000 0.978 41 A HN 0.919 nan 8.150 nan 0.000 0.507 42 G N 1.827 110.616 108.800 -0.017 0.000 2.253 42 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.251 42 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.251 42 G C 0.478 175.377 174.900 -0.002 0.000 0.998 42 G CA 0.730 45.823 45.100 -0.012 0.000 0.621 42 G HN 0.875 nan 8.290 nan 0.000 0.524 43 K N 0.524 120.927 120.400 0.004 0.000 2.149 43 K HA 0.560 4.880 4.320 -0.001 0.000 0.245 43 K C 0.341 176.959 176.600 0.030 0.000 1.024 43 K CA 0.484 56.779 56.287 0.014 0.000 0.899 43 K CB 1.008 33.515 32.500 0.012 0.000 1.038 43 K HN 0.211 nan 8.250 nan 0.000 0.496 44 S N 0.503 116.226 115.700 0.039 0.000 2.600 44 S HA 0.704 5.173 4.470 -0.001 0.000 0.300 44 S C -1.346 173.309 174.600 0.092 0.000 1.087 44 S CA -0.865 57.372 58.200 0.062 0.000 0.965 44 S CB 0.646 63.870 63.200 0.041 0.000 1.089 44 S HN 0.452 nan 8.310 nan 0.000 0.496 45 L N 2.504 123.820 121.223 0.155 0.000 2.545 45 L HA 0.483 4.822 4.340 -0.001 0.000 0.258 45 L C -1.143 175.905 176.870 0.296 0.000 0.942 45 L CA -0.906 54.060 54.840 0.209 0.000 0.855 45 L CB 2.141 44.343 42.059 0.238 0.000 1.374 45 L HN 0.611 nan 8.230 nan 0.000 0.411 46 K N 2.268 122.809 120.400 0.234 0.000 2.218 46 K HA 0.346 4.665 4.320 -0.001 0.000 0.276 46 K C -1.030 175.790 176.600 0.366 0.000 1.022 46 K CA -0.131 56.284 56.287 0.214 0.000 0.946 46 K CB 1.284 33.846 32.500 0.104 0.000 1.000 46 K HN 0.363 nan 8.250 nan 0.000 0.468 47 F N 3.278 123.304 119.950 0.127 0.000 2.500 47 F HA 0.185 4.712 4.527 -0.001 0.000 0.349 47 F C 0.476 176.306 175.800 0.050 0.000 1.127 47 F CA -0.262 57.807 58.000 0.114 0.000 0.998 47 F CB 0.492 39.509 39.000 0.029 0.000 1.237 47 F HN 0.664 nan 8.300 nan 0.000 0.439 48 K N 2.515 122.710 120.400 -0.342 0.000 1.699 48 K HA -0.338 3.982 4.320 -0.001 0.000 0.127 48 K C 0.210 176.782 176.600 -0.046 0.000 1.157 48 K CA 2.228 58.392 56.287 -0.205 0.000 0.341 48 K CB -0.901 31.477 32.500 -0.203 0.000 0.645 48 K HN 0.658 nan 8.250 nan 0.000 0.848 49 D N 1.519 121.916 120.400 -0.005 0.000 2.350 49 D HA 0.042 4.682 4.640 -0.001 0.000 0.213 49 D C -0.069 176.253 176.300 0.037 0.000 1.031 49 D CA 0.451 54.459 54.000 0.013 0.000 0.861 49 D CB 0.258 41.063 40.800 0.008 0.000 0.926 49 D HN 0.187 nan 8.370 nan 0.000 0.520 50 Q N 0.922 120.763 119.800 0.068 0.000 2.259 50 Q HA 0.277 4.616 4.340 -0.001 0.000 0.246 50 Q C -0.682 175.357 176.000 0.065 0.000 0.920 50 Q CA -0.409 55.434 55.803 0.066 0.000 0.895 50 Q CB 1.312 30.102 28.738 0.086 0.000 1.220 50 Q HN 0.042 nan 8.270 nan 0.000 0.439 51 D N 2.134 122.555 120.400 0.035 0.000 2.225 51 D HA 0.295 4.934 4.640 -0.001 0.000 0.248 51 D C -0.449 175.850 176.300 -0.003 0.000 1.096 51 D CA -0.103 53.917 54.000 0.033 0.000 0.863 51 D CB 1.174 41.988 40.800 0.022 0.000 1.156 51 D HN 0.286 nan 8.370 nan 0.000 0.450 52 I N 1.974 122.542 120.570 -0.003 0.000 2.410 52 I HA 0.100 4.269 4.170 -0.001 0.000 0.286 52 I C 0.470 176.580 176.117 -0.011 0.000 1.009 52 I CA -0.485 60.754 61.300 -0.101 0.000 1.111 52 I CB 1.214 38.972 38.000 -0.403 0.000 1.262 52 I HN 0.033 nan 8.210 nan 0.000 0.443 53 T N 7.172 121.707 114.554 -0.032 0.000 2.799 53 T HA 0.370 4.719 4.350 -0.001 0.000 0.296 53 T C 0.730 175.433 174.700 0.005 0.000 0.947 53 T CA -0.045 62.051 62.100 -0.006 0.000 1.141 53 T CB 0.229 69.081 68.868 -0.026 0.000 0.891 53 T HN 0.250 nan 8.240 nan 0.000 0.533 54 I N 3.743 124.339 120.570 0.042 0.000 2.588 54 I HA 0.137 4.306 4.170 -0.001 0.000 0.283 54 I C 0.816 176.923 176.117 -0.017 0.000 1.119 54 I CA 0.096 61.423 61.300 0.046 0.000 1.419 54 I CB 0.509 38.536 38.000 0.046 0.000 1.394 54 I HN 0.601 nan 8.210 nan 0.000 0.562 55 E N 4.867 125.039 120.200 -0.047 0.000 2.227 55 E HA 0.294 4.643 4.350 -0.001 0.000 0.268 55 E C -0.873 175.654 176.600 -0.122 0.000 0.907 55 E CA -0.881 55.463 56.400 -0.093 0.000 0.786 55 E CB 1.836 31.457 29.700 -0.131 0.000 1.191 55 E HN 0.482 nan 8.360 nan 0.000 0.411 56 E N 1.442 121.568 120.200 -0.123 0.000 2.384 56 E HA 0.040 4.389 4.350 -0.001 0.000 0.266 56 E C -0.770 175.689 176.600 -0.235 0.000 1.012 56 E CA -0.048 56.266 56.400 -0.144 0.000 0.901 56 E CB 0.644 30.282 29.700 -0.104 0.000 0.967 56 E HN 0.302 nan 8.360 nan 0.000 0.435 57 T N 4.081 118.452 114.554 -0.304 0.000 2.814 57 T HA 0.215 4.564 4.350 -0.001 0.000 0.297 57 T C 0.076 174.396 174.700 -0.634 0.000 0.956 57 T CA -0.190 61.599 62.100 -0.519 0.000 1.123 57 T CB 0.808 69.333 68.868 -0.572 0.000 0.902 57 T HN 0.613 nan 8.240 nan 0.000 0.528 58 T N -0.593 113.641 114.554 -0.534 0.000 2.831 58 T HA 0.405 4.755 4.350 -0.001 0.000 0.287 58 T C 1.202 175.857 174.700 -0.074 0.000 1.070 58 T CA -0.970 60.957 62.100 -0.288 0.000 1.010 58 T CB 1.579 70.368 68.868 -0.131 0.000 1.264 58 T HN 0.542 nan 8.240 nan 0.000 0.532 59 E N 0.156 120.410 120.200 0.090 0.000 2.204 59 E HA -0.083 4.266 4.350 -0.001 0.000 0.194 59 E C 1.402 178.069 176.600 0.112 0.000 0.989 59 E CA 1.449 57.853 56.400 0.007 0.000 0.824 59 E CB -0.576 28.739 29.700 -0.642 0.000 0.756 59 E HN 0.774 nan 8.360 nan 0.000 0.477 60 T N -2.446 112.129 114.554 0.037 0.000 3.163 60 T HA 0.525 4.874 4.350 -0.001 0.000 0.252 60 T C 1.382 176.077 174.700 -0.007 0.000 1.056 60 T CA 0.056 62.186 62.100 0.050 0.000 0.947 60 T CB 0.844 69.719 68.868 0.011 0.000 1.016 60 T HN 0.230 nan 8.240 nan 0.000 0.554 61 A N 0.242 122.993 122.820 -0.116 0.000 2.251 61 A HA 0.488 4.807 4.320 -0.001 0.000 0.209 61 A C 0.946 178.259 177.584 -0.453 0.000 1.187 61 A CA -0.156 51.667 52.037 -0.356 0.000 0.823 61 A CB -0.654 17.998 19.000 -0.580 0.000 0.846 61 A HN 0.553 nan 8.150 nan 0.000 0.486 62 F N 0.254 120.224 119.950 0.033 0.000 2.653 62 F HA 0.234 4.760 4.527 -0.001 0.000 0.304 62 F C 0.823 176.652 175.800 0.049 0.000 1.092 62 F CA -0.516 57.517 58.000 0.055 0.000 1.279 62 F CB 0.166 39.233 39.000 0.112 0.000 1.044 62 F HN 0.240 nan 8.300 nan 0.000 0.564 63 E N 0.532 120.817 120.200 0.142 0.000 2.480 63 E HA 0.273 4.623 4.350 -0.001 0.000 0.258 63 E C 1.339 177.983 176.600 0.073 0.000 0.984 63 E CA 0.992 57.451 56.400 0.098 0.000 0.930 63 E CB 0.245 29.979 29.700 0.056 0.000 0.936 63 E HN 0.531 nan 8.360 nan 0.000 0.466 64 G N 2.821 111.667 108.800 0.078 0.000 2.225 64 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.254 64 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.254 64 G C 0.163 175.109 174.900 0.077 0.000 0.988 64 G CA 0.107 45.244 45.100 0.060 0.000 0.625 64 G HN 0.533 nan 8.290 nan 0.000 0.527 65 V N 1.909 121.890 119.914 0.112 0.000 2.530 65 V HA 0.324 4.443 4.120 -0.001 0.000 0.282 65 V C 1.072 177.242 176.094 0.127 0.000 1.048 65 V CA 0.335 62.712 62.300 0.130 0.000 0.997 65 V CB 1.558 33.507 31.823 0.209 0.000 0.987 65 V HN 0.271 nan 8.190 nan 0.000 0.477 66 D N 3.389 123.860 120.400 0.118 0.000 2.197 66 D HA 0.204 4.843 4.640 -0.001 0.000 0.212 66 D C 0.334 176.660 176.300 0.044 0.000 0.963 66 D CA 1.253 55.321 54.000 0.113 0.000 0.864 66 D CB 0.733 41.666 40.800 0.221 0.000 1.009 66 D HN 0.410 nan 8.370 nan 0.000 0.479 67 I N 0.478 121.063 120.570 0.025 0.000 2.499 67 I HA 0.426 4.596 4.170 -0.001 0.000 0.288 67 I C -0.954 175.208 176.117 0.075 0.000 1.048 67 I CA -0.824 60.474 61.300 -0.004 0.000 1.062 67 I CB 2.445 40.381 38.000 -0.108 0.000 1.238 67 I HN -0.206 nan 8.210 nan 0.000 0.426 68 A N 7.508 130.402 122.820 0.122 0.000 2.319 68 A HA 0.787 5.106 4.320 -0.001 0.000 0.310 68 A C -0.890 176.840 177.584 0.244 0.000 1.152 68 A CA -0.465 51.704 52.037 0.220 0.000 0.783 68 A CB 0.769 19.993 19.000 0.375 0.000 1.184 68 A HN 0.689 nan 8.150 nan 0.000 0.474 69 L N 2.811 124.140 121.223 0.178 0.000 2.255 69 L HA 0.400 4.740 4.340 -0.001 0.000 0.289 69 L C -1.071 175.911 176.870 0.187 0.000 1.046 69 L CA -0.226 54.716 54.840 0.170 0.000 0.816 69 L CB 0.396 42.514 42.059 0.098 0.000 1.197 69 L HN 0.613 nan 8.230 nan 0.000 0.427 70 F N 1.855 121.836 119.950 0.052 0.000 2.410 70 F HA 0.298 4.824 4.527 -0.001 0.000 0.349 70 F C 0.798 176.636 175.800 0.062 0.000 1.117 70 F CA -0.023 58.021 58.000 0.074 0.000 1.104 70 F CB 1.734 40.781 39.000 0.079 0.000 1.122 70 F HN 0.328 nan 8.300 nan 0.000 0.483 71 S N 2.803 118.584 115.700 0.135 0.000 2.606 71 S HA 0.589 5.059 4.470 -0.001 0.000 0.156 71 S C -0.119 174.524 174.600 0.072 0.000 1.308 71 S CA 0.015 58.280 58.200 0.107 0.000 1.228 71 S CB -0.027 63.212 63.200 0.065 0.000 1.568 71 S HN 0.730 nan 8.310 nan 0.000 0.397 72 A N 1.201 124.087 122.820 0.111 0.000 2.610 72 A HA 0.750 5.069 4.320 -0.001 0.000 0.291 72 A C 0.909 178.557 177.584 0.107 0.000 1.116 72 A CA 0.062 52.149 52.037 0.083 0.000 0.963 72 A CB -0.331 18.706 19.000 0.061 0.000 1.220 72 A HN 1.737 nan 8.150 nan 0.000 0.530 73 G N -0.823 108.043 108.800 0.110 0.000 2.705 73 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.686 73 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.686 73 G C 0.671 175.631 174.900 0.100 0.000 1.285 73 G CA -0.143 45.014 45.100 0.094 0.000 0.800 73 G HN 0.546 nan 8.290 nan 0.000 0.611 74 S N 0.283 116.025 115.700 0.071 0.000 2.370 74 S HA -0.200 4.270 4.470 -0.001 0.000 0.226 74 S C 2.875 177.394 174.600 -0.136 0.000 1.033 74 S CA 2.655 60.868 58.200 0.022 0.000 1.011 74 S CB -0.414 62.833 63.200 0.079 0.000 0.852 74 S HN 1.842 nan 8.310 nan 0.000 0.457 75 S N 0.974 116.617 115.700 -0.095 0.000 2.382 75 S HA -0.117 4.352 4.470 -0.001 0.000 0.228 75 S C 1.866 176.403 174.600 -0.105 0.000 1.027 75 S CA 1.586 59.692 58.200 -0.156 0.000 0.991 75 S CB -1.082 62.074 63.200 -0.073 0.000 0.823 75 S HN 0.470 nan 8.310 nan 0.000 0.469 76 T N 2.231 116.819 114.554 0.056 0.000 2.821 76 T HA 0.000 4.350 4.350 -0.001 0.000 0.267 76 T C 2.122 177.036 174.700 0.357 0.000 1.046 76 T CA 1.545 63.799 62.100 0.257 0.000 1.139 76 T CB -0.523 68.531 68.868 0.309 0.000 0.871 76 T HN 0.499 nan 8.240 nan 0.000 0.454 77 S N 1.201 117.046 115.700 0.243 0.000 2.383 77 S HA 0.061 4.530 4.470 -0.001 0.000 0.227 77 S C 2.550 177.153 174.600 0.004 0.000 1.026 77 S CA 0.811 59.109 58.200 0.163 0.000 0.981 77 S CB -0.409 62.885 63.200 0.156 0.000 0.818 77 S HN 0.572 nan 8.310 nan 0.000 0.472 78 A N 1.422 124.029 122.820 -0.355 0.000 1.930 78 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 78 A C 2.058 179.509 177.584 -0.221 0.000 1.175 78 A CA 1.328 52.999 52.037 -0.609 0.000 0.627 78 A CB -0.287 17.862 19.000 -1.418 0.000 0.815 78 A HN 0.384 nan 8.150 nan 0.000 0.443 79 K N -2.212 118.044 120.400 -0.240 0.000 2.076 79 K HA -0.022 4.297 4.320 -0.001 0.000 0.204 79 K C 1.405 177.877 176.600 -0.212 0.000 1.051 79 K CA 1.427 57.509 56.287 -0.342 0.000 0.949 79 K CB -0.087 31.978 32.500 -0.725 0.000 0.726 79 K HN 0.615 nan 8.250 nan 0.000 0.443 80 Y N -1.209 119.261 120.300 0.284 0.000 2.581 80 Y HA 0.271 4.820 4.550 -0.001 0.000 0.271 80 Y C 1.904 177.902 175.900 0.162 0.000 1.100 80 Y CA 0.004 58.340 58.100 0.393 0.000 1.281 80 Y CB -0.216 38.577 38.460 0.555 0.000 1.237 80 Y HN -0.034 nan 8.280 nan 0.000 0.514 81 A N 1.030 123.830 122.820 -0.033 0.000 1.902 81 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 81 A C -0.323 177.038 177.584 -0.371 0.000 1.181 81 A CA 1.593 53.287 52.037 -0.571 0.000 0.623 81 A CB -1.669 16.787 19.000 -0.906 0.000 0.818 81 A HN 0.255 nan 8.150 nan 0.000 0.443 82 P HA -0.141 nan 4.420 nan 0.000 0.217 82 P C 0.792 177.986 177.300 -0.177 0.000 1.150 82 P CA 1.089 64.086 63.100 -0.172 0.000 0.832 82 P CB -0.193 31.442 31.700 -0.108 0.000 0.787 83 Y N -0.268 120.029 120.300 -0.004 0.000 2.293 83 Y HA -0.062 4.487 4.550 -0.001 0.000 0.291 83 Y C 2.587 178.473 175.900 -0.022 0.000 1.137 83 Y CA 1.074 59.206 58.100 0.052 0.000 1.202 83 Y CB -1.320 37.251 38.460 0.185 0.000 0.990 83 Y HN -0.094 nan 8.280 nan 0.000 0.537 84 A N -0.232 122.512 122.820 -0.127 0.000 1.877 84 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 84 A C 2.368 179.866 177.584 -0.143 0.000 1.186 84 A CA 2.001 53.819 52.037 -0.365 0.000 0.620 84 A CB -1.203 17.268 19.000 -0.882 0.000 0.822 84 A HN 0.236 nan 8.150 nan 0.000 0.443 85 V N 0.237 120.053 119.914 -0.163 0.000 2.343 85 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 85 V C 2.545 178.616 176.094 -0.038 0.000 1.051 85 V CA 2.451 64.690 62.300 -0.101 0.000 1.036 85 V CB -0.677 31.093 31.823 -0.088 0.000 0.654 85 V HN 0.723 nan 8.190 nan 0.000 0.451 86 K N 0.646 121.033 120.400 -0.022 0.000 2.097 86 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 86 K C 1.998 178.624 176.600 0.043 0.000 1.049 86 K CA 1.532 57.822 56.287 0.005 0.000 0.933 86 K CB -0.345 32.158 32.500 0.005 0.000 0.717 86 K HN 0.432 nan 8.250 nan 0.000 0.442 87 A N -0.334 122.532 122.820 0.075 0.000 2.119 87 A HA 0.167 4.486 4.320 -0.001 0.000 0.217 87 A C 1.439 179.067 177.584 0.074 0.000 1.153 87 A CA 1.050 53.148 52.037 0.102 0.000 0.692 87 A CB -0.336 18.769 19.000 0.174 0.000 0.799 87 A HN 0.578 nan 8.150 nan 0.000 0.458 88 G N -2.071 106.755 108.800 0.042 0.000 2.159 88 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.170 88 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.170 88 G C 0.021 174.940 174.900 0.032 0.000 1.007 88 G CA -0.106 45.013 45.100 0.031 0.000 0.672 88 G HN 0.648 nan 8.290 nan 0.000 0.507 89 V N 0.516 120.443 119.914 0.021 0.000 2.834 89 V HA 0.588 4.707 4.120 -0.001 0.000 0.301 89 V C 1.010 177.092 176.094 -0.021 0.000 1.066 89 V CA -0.330 61.983 62.300 0.021 0.000 1.052 89 V CB 1.853 33.684 31.823 0.013 0.000 1.021 89 V HN 0.432 nan 8.190 nan 0.000 0.480 90 V N 5.500 125.414 119.914 -0.001 0.000 2.407 90 V HA 0.424 4.543 4.120 -0.001 0.000 0.278 90 V C -0.205 175.875 176.094 -0.023 0.000 1.037 90 V CA -0.067 62.231 62.300 -0.004 0.000 0.900 90 V CB 1.692 33.566 31.823 0.085 0.000 0.983 90 V HN 0.623 nan 8.190 nan 0.000 0.459 91 V N 7.428 127.292 119.914 -0.085 0.000 2.394 91 V HA 0.380 4.499 4.120 -0.001 0.000 0.282 91 V C -0.116 175.930 176.094 -0.080 0.000 1.031 91 V CA -0.486 61.751 62.300 -0.105 0.000 0.881 91 V CB 1.834 33.458 31.823 -0.332 0.000 0.982 91 V HN 0.675 nan 8.190 nan 0.000 0.451 92 V N 3.869 123.782 119.914 -0.003 0.000 2.304 92 V HA 0.301 4.420 4.120 -0.001 0.000 0.269 92 V C -0.139 175.982 176.094 0.045 0.000 1.036 92 V CA -0.523 61.774 62.300 -0.005 0.000 0.840 92 V CB 1.191 33.012 31.823 -0.003 0.000 1.036 92 V HN 0.857 nan 8.190 nan 0.000 0.466 93 D N 3.605 124.004 120.400 -0.002 0.000 2.280 93 D HA 0.176 4.816 4.640 -0.001 0.000 0.243 93 D C 0.899 177.249 176.300 0.084 0.000 1.129 93 D CA -0.093 53.944 54.000 0.063 0.000 0.848 93 D CB 1.381 42.199 40.800 0.030 0.000 1.107 93 D HN 0.419 nan 8.370 nan 0.000 0.471 94 N N 1.740 120.514 118.700 0.122 0.000 2.376 94 N HA -0.069 4.670 4.740 -0.001 0.000 0.177 94 N C 0.503 176.060 175.510 0.079 0.000 1.024 94 N CA 0.688 53.787 53.050 0.082 0.000 0.893 94 N CB 0.155 38.691 38.487 0.083 0.000 0.980 94 N HN 0.570 nan 8.380 nan 0.000 0.439 95 T N -2.512 112.112 114.554 0.116 0.000 2.732 95 T HA 0.123 4.473 4.350 -0.001 0.000 0.287 95 T C 1.330 176.089 174.700 0.098 0.000 0.993 95 T CA 0.121 62.288 62.100 0.111 0.000 0.966 95 T CB 0.768 69.721 68.868 0.142 0.000 1.047 95 T HN 0.151 nan 8.240 nan 0.000 0.527 96 S N -1.151 114.608 115.700 0.098 0.000 2.548 96 S HA 0.015 4.484 4.470 -0.001 0.000 0.215 96 S C 1.635 176.277 174.600 0.069 0.000 0.976 96 S CA -0.285 57.957 58.200 0.070 0.000 0.908 96 S CB -0.914 62.324 63.200 0.064 0.000 0.781 96 S HN 0.712 nan 8.310 nan 0.000 0.519 97 Y N 1.896 122.149 120.300 -0.079 0.000 2.181 97 Y HA 0.021 4.570 4.550 -0.001 0.000 0.288 97 Y C 1.140 176.796 175.900 -0.405 0.000 1.146 97 Y CA 1.321 59.252 58.100 -0.281 0.000 1.164 97 Y CB -0.263 37.913 38.460 -0.472 0.000 0.982 97 Y HN 0.327 nan 8.280 nan 0.000 0.515 98 F N -0.948 118.982 119.950 -0.034 0.000 2.727 98 F HA 0.211 4.738 4.527 -0.001 0.000 0.302 98 F C 1.989 177.736 175.800 -0.088 0.000 1.097 98 F CA -0.045 57.883 58.000 -0.120 0.000 1.330 98 F CB -0.263 38.643 39.000 -0.157 0.000 1.084 98 F HN -0.192 nan 8.300 nan 0.000 0.578 99 R N 0.139 120.677 120.500 0.064 0.000 2.133 99 R HA -0.185 4.154 4.340 -0.001 0.000 0.247 99 R C 1.326 177.638 176.300 0.020 0.000 1.151 99 R CA 1.278 57.398 56.100 0.032 0.000 0.971 99 R CB -0.213 30.086 30.300 -0.002 0.000 0.866 99 R HN 0.266 nan 8.270 nan 0.000 0.447 100 Q N -0.117 119.685 119.800 0.003 0.000 2.282 100 Q HA 0.091 4.431 4.340 -0.001 0.000 0.206 100 Q C -0.162 175.849 176.000 0.018 0.000 0.878 100 Q CA -0.115 55.690 55.803 0.002 0.000 0.944 100 Q CB 0.165 28.898 28.738 -0.009 0.000 1.100 100 Q HN 0.196 nan 8.270 nan 0.000 0.509 101 N N 3.208 121.940 118.700 0.054 0.000 2.452 101 N HA 0.001 4.740 4.740 -0.001 0.000 0.266 101 N C -1.697 173.870 175.510 0.095 0.000 1.209 101 N CA -1.019 52.094 53.050 0.106 0.000 0.929 101 N CB 1.346 39.981 38.487 0.246 0.000 1.063 101 N HN -0.054 nan 8.380 nan 0.000 0.472 102 P HA -0.032 nan 4.420 nan 0.000 0.230 102 P C -0.092 177.240 177.300 0.052 0.000 1.158 102 P CA 0.904 64.030 63.100 0.045 0.000 0.769 102 P CB 0.420 32.133 31.700 0.022 0.000 0.807 103 D N -0.404 120.043 120.400 0.079 0.000 2.325 103 D HA 0.090 4.730 4.640 -0.001 0.000 0.225 103 D C 0.071 176.470 176.300 0.165 0.000 1.096 103 D CA 0.284 54.326 54.000 0.070 0.000 0.844 103 D CB 0.605 41.382 40.800 -0.038 0.000 0.925 103 D HN 0.067 nan 8.370 nan 0.000 0.513 104 V N 2.396 122.399 119.914 0.149 0.000 2.380 104 V HA 0.229 4.349 4.120 -0.001 0.000 0.286 104 V C -2.370 173.760 176.094 0.060 0.000 1.015 104 V CA -1.861 60.508 62.300 0.116 0.000 0.834 104 V CB 2.233 34.116 31.823 0.100 0.000 1.009 104 V HN -0.175 nan 8.190 nan 0.000 0.428 105 P HA 0.108 nan 4.420 nan 0.000 0.264 105 P C -0.697 176.595 177.300 -0.014 0.000 1.193 105 P CA -0.117 62.988 63.100 0.008 0.000 0.763 105 P CB 0.526 32.224 31.700 -0.003 0.000 0.810 106 L N 6.146 127.355 121.223 -0.024 0.000 2.283 106 L HA 0.406 4.745 4.340 -0.001 0.000 0.281 106 L C -1.095 175.741 176.870 -0.058 0.000 1.033 106 L CA -0.271 54.550 54.840 -0.032 0.000 0.848 106 L CB 0.806 42.853 42.059 -0.019 0.000 1.226 106 L HN 0.042 nan 8.230 nan 0.000 0.429 107 V N 5.395 125.265 119.914 -0.074 0.000 2.540 107 V HA 0.531 4.650 4.120 -0.001 0.000 0.302 107 V C -0.593 175.438 176.094 -0.104 0.000 1.035 107 V CA -0.697 61.542 62.300 -0.103 0.000 0.873 107 V CB 2.232 33.979 31.823 -0.126 0.000 0.992 107 V HN 0.360 nan 8.190 nan 0.000 0.428 108 V N 6.863 126.718 119.914 -0.098 0.000 2.304 108 V HA 0.275 4.394 4.120 -0.001 0.000 0.278 108 V C -1.678 174.358 176.094 -0.097 0.000 1.018 108 V CA -1.507 60.738 62.300 -0.092 0.000 0.814 108 V CB 1.455 33.252 31.823 -0.043 0.000 1.021 108 V HN 0.688 nan 8.190 nan 0.000 0.440 109 P HA -0.185 nan 4.420 nan 0.000 0.217 109 P C 1.233 178.478 177.300 -0.092 0.000 1.148 109 P CA 1.296 64.315 63.100 -0.136 0.000 0.834 109 P CB 0.437 32.031 31.700 -0.177 0.000 0.783 110 E N -1.439 118.725 120.200 -0.059 0.000 2.208 110 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 110 E C 1.800 178.444 176.600 0.073 0.000 0.988 110 E CA 0.724 57.088 56.400 -0.060 0.000 0.828 110 E CB -0.495 29.167 29.700 -0.063 0.000 0.763 110 E HN 0.122 nan 8.360 nan 0.000 0.478 111 V N 1.281 121.254 119.914 0.098 0.000 2.581 111 V HA -0.002 4.118 4.120 -0.001 0.000 0.240 111 V C 0.622 176.741 176.094 0.041 0.000 1.054 111 V CA 1.114 63.493 62.300 0.133 0.000 1.076 111 V CB -0.163 31.715 31.823 0.091 0.000 0.748 111 V HN 0.376 nan 8.190 nan 0.000 0.474 112 N N -0.016 118.629 118.700 -0.092 0.000 2.646 112 N HA 0.317 5.056 4.740 -0.001 0.000 0.303 112 N C 0.458 175.685 175.510 -0.472 0.000 1.921 112 N CA 0.402 53.242 53.050 -0.349 0.000 0.872 112 N CB 0.622 38.930 38.487 -0.297 0.000 1.327 112 N HN 0.184 nan 8.380 nan 0.000 0.492 113 A N 0.816 123.473 122.820 -0.272 0.000 1.972 113 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 113 A C 1.829 179.290 177.584 -0.205 0.000 1.169 113 A CA 1.781 53.697 52.037 -0.202 0.000 0.635 113 A CB -1.158 17.778 19.000 -0.108 0.000 0.810 113 A HN 0.763 nan 8.150 nan 0.000 0.446 114 H N -1.243 117.805 119.070 -0.036 0.000 2.426 114 H HA 0.121 4.676 4.556 -0.001 0.000 0.298 114 H C 1.735 177.045 175.328 -0.031 0.000 1.107 114 H CA 1.369 57.398 56.048 -0.032 0.000 1.298 114 H CB -0.714 29.035 29.762 -0.021 0.000 1.377 114 H HN 0.355 nan 8.280 nan 0.000 0.519 115 A N 1.275 123.935 122.820 -0.268 0.000 2.168 115 A HA 0.072 4.391 4.320 -0.001 0.000 0.215 115 A C 2.264 179.811 177.584 -0.062 0.000 1.152 115 A CA 0.783 52.774 52.037 -0.078 0.000 0.716 115 A CB -0.706 18.208 19.000 -0.144 0.000 0.794 115 A HN 0.464 nan 8.150 nan 0.000 0.465 116 L N -0.500 120.653 121.223 -0.115 0.000 2.131 116 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 116 L C 1.734 178.521 176.870 -0.138 0.000 1.092 116 L CA 1.151 55.901 54.840 -0.149 0.000 0.759 116 L CB -0.630 41.311 42.059 -0.196 0.000 0.903 116 L HN 0.253 nan 8.230 nan 0.000 0.435 117 D N 0.688 121.053 120.400 -0.058 0.000 2.182 117 D HA -0.149 4.490 4.640 -0.001 0.000 0.201 117 D C 1.699 178.033 176.300 0.057 0.000 0.986 117 D CA 1.494 55.485 54.000 -0.015 0.000 0.847 117 D CB 0.037 40.846 40.800 0.015 0.000 0.942 117 D HN 0.332 nan 8.370 nan 0.000 0.467 118 A N 0.467 123.332 122.820 0.075 0.000 2.577 118 A HA 0.120 4.439 4.320 -0.001 0.000 0.280 118 A C 0.218 177.890 177.584 0.146 0.000 1.331 118 A CA -0.471 51.624 52.037 0.096 0.000 0.935 118 A CB -1.162 17.874 19.000 0.060 0.000 1.082 118 A HN 0.451 nan 8.150 nan 0.000 0.525 119 H N -1.456 117.612 119.070 -0.005 0.000 2.690 119 H HA 0.331 4.886 4.556 -0.001 0.000 0.365 119 H C -0.283 175.049 175.328 0.006 0.000 1.142 119 H CA -0.378 55.669 56.048 -0.001 0.000 1.417 119 H CB 0.621 30.372 29.762 -0.018 0.000 1.446 119 H HN 0.140 nan 8.280 nan 0.000 0.599 120 N N 2.121 120.772 118.700 -0.082 0.000 2.401 120 N HA 0.149 4.888 4.740 -0.001 0.000 0.264 120 N C 0.683 176.136 175.510 -0.095 0.000 1.238 120 N CA 0.531 53.499 53.050 -0.136 0.000 0.889 120 N CB 1.514 39.943 38.487 -0.096 0.000 1.196 120 N HN 1.036 nan 8.380 nan 0.000 0.511 121 G N 0.807 109.413 108.800 -0.323 0.000 2.195 121 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.224 121 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.224 121 G C -0.060 174.736 174.900 -0.173 0.000 0.990 121 G CA -0.387 44.582 45.100 -0.219 0.000 0.639 121 G HN 0.314 nan 8.290 nan 0.000 0.514 122 I N 0.838 121.310 120.570 -0.163 0.000 2.512 122 I HA 0.522 4.692 4.170 -0.001 0.000 0.287 122 I C -0.868 175.171 176.117 -0.130 0.000 1.069 122 I CA -1.032 60.081 61.300 -0.312 0.000 1.056 122 I CB 1.909 39.410 38.000 -0.832 0.000 1.229 122 I HN -0.039 nan 8.210 nan 0.000 0.429 123 I N 5.637 126.156 120.570 -0.085 0.000 2.378 123 I HA 0.526 4.695 4.170 -0.001 0.000 0.291 123 I C 0.379 176.458 176.117 -0.062 0.000 0.992 123 I CA -0.197 61.074 61.300 -0.047 0.000 1.154 123 I CB 1.880 39.858 38.000 -0.037 0.000 1.315 123 I HN 0.550 nan 8.210 nan 0.000 0.448 124 A N 5.006 127.802 122.820 -0.039 0.000 2.328 124 A HA 0.424 4.743 4.320 -0.001 0.000 0.284 124 A C -0.124 177.444 177.584 -0.026 0.000 1.160 124 A CA -0.400 51.630 52.037 -0.011 0.000 0.818 124 A CB 0.483 19.496 19.000 0.022 0.000 1.087 124 A HN 0.872 nan 8.150 nan 0.000 0.504 125 C N 5.628 124.916 119.300 -0.021 0.000 2.499 125 C HA 0.579 5.038 4.460 -0.001 0.000 0.386 125 C C -2.078 172.895 174.990 -0.028 0.000 1.293 125 C CA -1.784 57.212 59.018 -0.037 0.000 1.884 125 C CB -0.250 27.472 27.740 -0.030 0.000 2.509 125 C HN 0.723 nan 8.230 nan 0.000 0.566 126 P HA 0.074 nan 4.420 nan 0.000 0.274 126 P C -0.210 177.063 177.300 -0.045 0.000 1.260 126 P CA -0.199 62.876 63.100 -0.042 0.000 0.793 126 P CB 0.372 32.043 31.700 -0.047 0.000 1.048 127 N N -0.182 118.486 118.700 -0.054 0.000 2.395 127 N HA -0.068 4.671 4.740 -0.001 0.000 0.246 127 N C 1.055 176.528 175.510 -0.061 0.000 1.246 127 N CA -0.049 52.967 53.050 -0.057 0.000 0.879 127 N CB 0.415 38.859 38.487 -0.072 0.000 1.098 127 N HN 0.411 nan 8.380 nan 0.000 0.444 128 C N 0.897 120.149 119.300 -0.081 0.000 2.413 128 C HA -0.146 4.314 4.460 -0.001 0.000 0.277 128 C C 2.819 177.724 174.990 -0.143 0.000 1.228 128 C CA 0.941 59.864 59.018 -0.159 0.000 1.731 128 C CB -1.706 25.842 27.740 -0.321 0.000 2.042 128 C HN 0.833 nan 8.230 nan 0.000 0.468 129 S N 1.046 116.713 115.700 -0.055 0.000 2.423 129 S HA -0.155 4.315 4.470 -0.001 0.000 0.231 129 S C 1.524 176.128 174.600 0.006 0.000 1.014 129 S CA 1.961 60.187 58.200 0.044 0.000 0.965 129 S CB -1.144 62.145 63.200 0.148 0.000 0.785 129 S HN 0.680 nan 8.310 nan 0.000 0.495 130 T N 2.725 117.268 114.554 -0.018 0.000 2.812 130 T HA 0.191 4.541 4.350 -0.001 0.000 0.264 130 T C 1.710 176.394 174.700 -0.026 0.000 1.042 130 T CA 1.141 63.227 62.100 -0.023 0.000 1.140 130 T CB -0.432 68.415 68.868 -0.035 0.000 0.870 130 T HN 0.378 nan 8.240 nan 0.000 0.445 131 I N 1.894 122.443 120.570 -0.035 0.000 2.179 131 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 131 I C 2.948 179.055 176.117 -0.016 0.000 1.088 131 I CA 1.483 62.764 61.300 -0.031 0.000 1.357 131 I CB -0.528 37.447 38.000 -0.043 0.000 1.051 131 I HN 0.400 nan 8.210 nan 0.000 0.409 132 Q N 0.785 120.574 119.800 -0.019 0.000 2.167 132 Q HA -0.232 4.108 4.340 -0.001 0.000 0.202 132 Q C 2.268 178.260 176.000 -0.013 0.000 0.970 132 Q CA 1.447 57.244 55.803 -0.010 0.000 0.855 132 Q CB -0.443 28.287 28.738 -0.014 0.000 0.911 132 Q HN 0.512 nan 8.270 nan 0.000 0.438 133 M N -0.085 119.506 119.600 -0.015 0.000 2.159 133 M HA -0.116 4.363 4.480 -0.001 0.000 0.263 133 M C 1.858 178.142 176.300 -0.027 0.000 1.063 133 M CA 1.272 56.562 55.300 -0.017 0.000 1.110 133 M CB 0.099 32.695 32.600 -0.007 0.000 1.374 133 M HN 0.289 nan 8.290 nan 0.000 0.411 134 M N -0.774 118.813 119.600 -0.022 0.000 2.132 134 M HA -0.122 4.358 4.480 -0.001 0.000 0.263 134 M C 2.107 178.387 176.300 -0.033 0.000 1.065 134 M CA 1.234 56.518 55.300 -0.027 0.000 1.122 134 M CB -1.232 31.361 32.600 -0.012 0.000 1.365 134 M HN 0.172 nan 8.290 nan 0.000 0.411 135 V N 0.600 120.520 119.914 0.011 0.000 2.343 135 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 135 V C 2.694 178.754 176.094 -0.057 0.000 1.051 135 V CA 1.845 64.187 62.300 0.070 0.000 1.036 135 V CB -1.344 30.544 31.823 0.109 0.000 0.654 135 V HN 0.480 nan 8.190 nan 0.000 0.451 136 A N -0.674 122.111 122.820 -0.058 0.000 1.929 136 A HA 0.001 4.321 4.320 -0.001 0.000 0.216 136 A C 2.113 179.618 177.584 -0.133 0.000 1.176 136 A CA 1.359 53.353 52.037 -0.072 0.000 0.628 136 A CB -0.286 18.698 19.000 -0.026 0.000 0.816 136 A HN 0.510 nan 8.150 nan 0.000 0.444 137 L N -1.223 119.918 121.223 -0.137 0.000 2.513 137 L HA 0.047 4.386 4.340 -0.001 0.000 0.222 137 L C 2.320 179.081 176.870 -0.182 0.000 1.096 137 L CA 0.825 55.591 54.840 -0.123 0.000 0.857 137 L CB -0.132 41.882 42.059 -0.076 0.000 1.026 137 L HN 0.431 nan 8.230 nan 0.000 0.469 138 E N 1.656 121.677 120.200 -0.299 0.000 2.077 138 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 138 E C -0.695 175.651 176.600 -0.423 0.000 0.989 138 E CA 1.447 57.649 56.400 -0.330 0.000 0.800 138 E CB -0.971 28.543 29.700 -0.311 0.000 0.746 138 E HN 0.224 nan 8.360 nan 0.000 0.452 139 P HA -0.126 nan 4.420 nan 0.000 0.219 139 P C 1.340 178.580 177.300 -0.099 0.000 1.146 139 P CA 1.055 63.910 63.100 -0.408 0.000 0.808 139 P CB 0.053 31.504 31.700 -0.414 0.000 0.779 140 V N 0.518 120.414 119.914 -0.031 0.000 2.346 140 V HA -0.111 4.008 4.120 -0.001 0.000 0.244 140 V C 2.947 179.136 176.094 0.157 0.000 1.037 140 V CA 1.475 63.894 62.300 0.197 0.000 1.029 140 V CB -1.123 30.770 31.823 0.116 0.000 0.663 140 V HN 0.043 nan 8.190 nan 0.000 0.454 141 R N 0.014 120.526 120.500 0.019 0.000 2.091 141 R HA -0.210 4.129 4.340 -0.001 0.000 0.238 141 R C 2.388 178.672 176.300 -0.026 0.000 1.136 141 R CA 1.872 57.975 56.100 0.004 0.000 0.959 141 R CB -0.224 30.059 30.300 -0.030 0.000 0.856 141 R HN 0.570 nan 8.270 nan 0.000 0.437 142 Q N -0.351 119.409 119.800 -0.067 0.000 2.170 142 Q HA -0.158 4.182 4.340 -0.001 0.000 0.203 142 Q C 1.735 177.625 176.000 -0.184 0.000 0.976 142 Q CA 1.535 57.283 55.803 -0.091 0.000 0.858 142 Q CB 0.185 28.885 28.738 -0.063 0.000 0.907 142 Q HN 0.313 nan 8.270 nan 0.000 0.433 143 K N -1.655 118.557 120.400 -0.313 0.000 2.287 143 K HA 0.023 4.342 4.320 -0.001 0.000 0.199 143 K C 1.128 177.292 176.600 -0.726 0.000 1.061 143 K CA 0.355 56.213 56.287 -0.715 0.000 0.976 143 K CB 0.618 32.245 32.500 -1.454 0.000 0.898 143 K HN 0.245 nan 8.250 nan 0.000 0.492 144 W N 0.922 122.204 121.300 -0.031 0.000 2.555 144 W HA 0.269 4.928 4.660 -0.002 0.000 0.324 144 W C 0.426 176.923 176.519 -0.038 0.000 0.973 144 W CA 0.328 57.654 57.345 -0.032 0.000 1.481 144 W CB 0.464 29.902 29.460 -0.037 0.000 1.064 144 W HN 0.145 nan 8.180 nan 0.000 0.543 145 G N 1.979 110.855 108.800 0.127 0.000 2.795 145 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.664 145 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.664 145 G C -1.404 173.529 174.900 0.055 0.000 1.381 145 G CA -0.796 44.343 45.100 0.065 0.000 0.853 145 G HN 0.048 nan 8.290 nan 0.000 0.545 146 L N 0.594 121.826 121.223 0.016 0.000 2.441 146 L HA 0.357 4.696 4.340 -0.001 0.000 0.270 146 L C 0.639 177.500 176.870 -0.014 0.000 0.973 146 L CA -0.653 54.181 54.840 -0.010 0.000 0.842 146 L CB 1.856 43.903 42.059 -0.020 0.000 1.239 146 L HN 0.793 nan 8.230 nan 0.000 0.406 147 D N 2.444 122.830 120.400 -0.024 0.000 2.197 147 D HA 0.046 4.686 4.640 -0.001 0.000 0.212 147 D C 0.460 176.751 176.300 -0.015 0.000 0.963 147 D CA 1.001 54.992 54.000 -0.015 0.000 0.864 147 D CB 0.639 41.431 40.800 -0.013 0.000 1.009 147 D HN 0.572 nan 8.370 nan 0.000 0.479 148 R N -0.950 119.530 120.500 -0.033 0.000 2.710 148 R HA 0.584 4.923 4.340 -0.001 0.000 0.270 148 R C -1.514 174.763 176.300 -0.037 0.000 1.021 148 R CA -0.808 55.283 56.100 -0.014 0.000 0.889 148 R CB 0.796 31.112 30.300 0.026 0.000 1.243 148 R HN -0.051 nan 8.270 nan 0.000 0.464 149 I N 2.391 122.966 120.570 0.008 0.000 2.533 149 I HA 0.460 4.629 4.170 -0.001 0.000 0.290 149 I C -0.646 175.531 176.117 0.100 0.000 1.056 149 I CA -1.054 60.261 61.300 0.025 0.000 1.057 149 I CB 2.318 40.324 38.000 0.011 0.000 1.240 149 I HN 0.466 nan 8.210 nan 0.000 0.423 150 I N 6.567 127.241 120.570 0.172 0.000 2.436 150 I HA 0.522 4.692 4.170 -0.001 0.000 0.289 150 I C -0.918 175.310 176.117 0.186 0.000 1.010 150 I CA -0.900 60.516 61.300 0.193 0.000 1.098 150 I CB 2.287 40.432 38.000 0.242 0.000 1.266 150 I HN 0.220 nan 8.210 nan 0.000 0.434 151 V N 5.118 125.122 119.914 0.150 0.000 2.709 151 V HA 0.562 4.681 4.120 -0.001 0.000 0.308 151 V C -0.737 175.439 176.094 0.137 0.000 1.062 151 V CA -0.023 62.365 62.300 0.147 0.000 0.901 151 V CB 2.462 34.350 31.823 0.108 0.000 1.003 151 V HN 0.756 nan 8.190 nan 0.000 0.425 152 S N 3.894 119.696 115.700 0.169 0.000 2.498 152 S HA 0.631 5.100 4.470 -0.001 0.000 0.317 152 S C -0.172 174.532 174.600 0.174 0.000 1.090 152 S CA -0.320 57.959 58.200 0.132 0.000 1.089 152 S CB 1.478 64.763 63.200 0.142 0.000 0.997 152 S HN 1.114 nan 8.310 nan 0.000 0.470 153 T N 0.774 115.364 114.554 0.060 0.000 2.934 153 T HA 0.642 4.991 4.350 -0.001 0.000 0.283 153 T C -0.960 173.728 174.700 -0.020 0.000 1.005 153 T CA -0.518 61.643 62.100 0.102 0.000 1.041 153 T CB 0.571 69.467 68.868 0.047 0.000 1.042 153 T HN 0.521 nan 8.240 nan 0.000 0.505 154 Y N 0.756 121.028 120.300 -0.046 0.000 2.705 154 Y HA 0.356 4.906 4.550 -0.001 0.000 0.355 154 Y C 0.390 176.200 175.900 -0.150 0.000 1.039 154 Y CA -1.004 57.079 58.100 -0.028 0.000 1.233 154 Y CB 1.093 39.605 38.460 0.087 0.000 1.103 154 Y HN 0.583 nan 8.280 nan 0.000 0.624 155 Q N 1.846 121.548 119.800 -0.164 0.000 2.271 155 Q HA 0.706 5.046 4.340 -0.001 0.000 0.258 155 Q C -0.197 175.584 176.000 -0.366 0.000 0.936 155 Q CA -0.869 54.601 55.803 -0.554 0.000 0.909 155 Q CB 2.056 30.421 28.738 -0.621 0.000 1.253 155 Q HN 0.711 nan 8.270 nan 0.000 0.440 156 A N 1.442 124.037 122.820 -0.374 0.000 2.406 156 A HA 0.168 4.487 4.320 -0.001 0.000 0.243 156 A C 1.025 178.599 177.584 -0.016 0.000 1.082 156 A CA -0.244 51.752 52.037 -0.067 0.000 0.786 156 A CB 0.288 19.339 19.000 0.085 0.000 1.029 156 A HN 0.766 nan 8.150 nan 0.000 0.495 157 V N -0.104 119.818 119.914 0.013 0.000 3.461 157 V HA -0.041 4.078 4.120 -0.001 0.000 0.267 157 V C 1.748 177.872 176.094 0.050 0.000 1.186 157 V CA 1.682 63.997 62.300 0.024 0.000 1.154 157 V CB -1.066 30.763 31.823 0.011 0.000 0.802 157 V HN 1.052 nan 8.190 nan 0.000 0.474 158 S N 1.191 116.934 115.700 0.072 0.000 2.447 158 S HA 0.020 4.489 4.470 -0.001 0.000 0.233 158 S C 1.967 176.614 174.600 0.078 0.000 1.006 158 S CA 1.171 59.411 58.200 0.067 0.000 0.957 158 S CB -0.846 62.394 63.200 0.067 0.000 0.773 158 S HN 0.761 nan 8.310 nan 0.000 0.507 159 G N 0.988 109.860 108.800 0.121 0.000 2.509 159 G HA2 0.200 4.159 3.960 -0.001 0.000 0.218 159 G HA3 0.200 4.159 3.960 -0.001 0.000 0.218 159 G C 1.320 176.267 174.900 0.078 0.000 1.124 159 G CA 0.442 45.610 45.100 0.114 0.000 0.776 159 G HN 0.764 nan 8.290 nan 0.000 0.547 160 A N -0.542 122.318 122.820 0.065 0.000 2.251 160 A HA 0.569 4.888 4.320 -0.001 0.000 0.209 160 A C 1.383 178.993 177.584 0.042 0.000 1.187 160 A CA 1.235 53.301 52.037 0.049 0.000 0.823 160 A CB -0.364 18.661 19.000 0.041 0.000 0.846 160 A HN 1.687 nan 8.150 nan 0.000 0.486 161 G N -2.244 106.580 108.800 0.040 0.000 2.566 161 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.599 161 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.599 161 G C 0.327 175.240 174.900 0.023 0.000 1.292 161 G CA 0.027 45.145 45.100 0.031 0.000 0.922 161 G HN 0.531 nan 8.290 nan 0.000 0.514 162 M N 0.918 120.527 119.600 0.015 0.000 2.175 162 M HA 0.157 4.637 4.480 -0.001 0.000 0.264 162 M C 2.507 178.811 176.300 0.006 0.000 1.063 162 M CA 3.277 58.582 55.300 0.009 0.000 1.119 162 M CB -1.057 31.545 32.600 0.003 0.000 1.377 162 M HN 1.266 nan 8.290 nan 0.000 0.415 163 G N -0.792 108.011 108.800 0.005 0.000 2.422 163 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.218 163 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.218 163 G C 1.538 176.438 174.900 -0.001 0.000 1.146 163 G CA 0.955 46.054 45.100 -0.002 0.000 0.769 163 G HN 0.652 nan 8.290 nan 0.000 0.547 164 A N 0.589 123.414 122.820 0.008 0.000 1.930 164 A HA 0.105 4.424 4.320 -0.001 0.000 0.217 164 A C 2.372 179.960 177.584 0.008 0.000 1.175 164 A CA 1.115 53.159 52.037 0.011 0.000 0.627 164 A CB -0.277 18.736 19.000 0.022 0.000 0.815 164 A HN 0.380 nan 8.150 nan 0.000 0.443 165 I N -0.289 120.287 120.570 0.010 0.000 2.163 165 I HA -0.254 3.915 4.170 -0.001 0.000 0.240 165 I C 2.364 178.482 176.117 0.002 0.000 1.081 165 I CA 1.156 62.461 61.300 0.008 0.000 1.353 165 I CB -0.375 37.631 38.000 0.011 0.000 1.054 165 I HN 0.273 nan 8.210 nan 0.000 0.407 166 L N 0.429 121.652 121.223 0.001 0.000 2.079 166 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 166 L C 2.621 179.490 176.870 -0.003 0.000 1.081 166 L CA 1.729 56.569 54.840 -0.001 0.000 0.752 166 L CB -0.660 41.398 42.059 -0.002 0.000 0.896 166 L HN 0.386 nan 8.230 nan 0.000 0.433 167 E N -0.290 119.906 120.200 -0.007 0.000 2.072 167 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 167 E C 1.964 178.561 176.600 -0.005 0.000 0.985 167 E CA 1.688 58.081 56.400 -0.012 0.000 0.801 167 E CB 0.082 29.768 29.700 -0.023 0.000 0.750 167 E HN 0.337 nan 8.360 nan 0.000 0.452 168 T N 0.873 115.424 114.554 -0.006 0.000 2.674 168 T HA -0.188 4.161 4.350 -0.001 0.000 0.265 168 T C 1.844 176.534 174.700 -0.018 0.000 1.039 168 T CA 1.609 63.700 62.100 -0.014 0.000 1.150 168 T CB -0.266 68.590 68.868 -0.019 0.000 0.864 168 T HN 0.275 nan 8.240 nan 0.000 0.427 169 Q N 0.590 120.383 119.800 -0.011 0.000 2.077 169 Q HA -0.215 4.124 4.340 -0.001 0.000 0.206 169 Q C 2.513 178.516 176.000 0.005 0.000 0.989 169 Q CA 1.845 57.644 55.803 -0.007 0.000 0.853 169 Q CB -0.226 28.511 28.738 -0.001 0.000 0.907 169 Q HN 0.603 nan 8.270 nan 0.000 0.418 170 R N 0.346 120.853 120.500 0.011 0.000 2.119 170 R HA -0.041 4.298 4.340 -0.001 0.000 0.222 170 R C 1.716 178.037 176.300 0.035 0.000 1.088 170 R CA 1.302 57.415 56.100 0.022 0.000 0.984 170 R CB -0.263 30.049 30.300 0.020 0.000 0.884 170 R HN 0.188 nan 8.270 nan 0.000 0.447 171 E N 1.104 121.323 120.200 0.033 0.000 2.058 171 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 171 E C 1.988 178.636 176.600 0.079 0.000 0.997 171 E CA 1.640 58.073 56.400 0.055 0.000 0.801 171 E CB -0.139 29.588 29.700 0.046 0.000 0.746 171 E HN 0.342 nan 8.360 nan 0.000 0.450 172 L N 0.174 121.422 121.223 0.042 0.000 2.093 172 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 172 L C 2.563 179.495 176.870 0.103 0.000 1.085 172 L CA 1.021 55.896 54.840 0.057 0.000 0.755 172 L CB -0.210 41.814 42.059 -0.057 0.000 0.904 172 L HN 0.008 nan 8.230 nan 0.000 0.435 173 R N -0.226 120.313 120.500 0.064 0.000 2.120 173 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 173 R C 2.185 178.526 176.300 0.070 0.000 1.123 173 R CA 1.243 57.379 56.100 0.061 0.000 0.975 173 R CB -0.095 30.229 30.300 0.041 0.000 0.866 173 R HN 0.431 nan 8.270 nan 0.000 0.446 174 E N -0.312 119.932 120.200 0.074 0.000 2.046 174 E HA -0.140 4.209 4.350 -0.001 0.000 0.190 174 E C 1.992 178.641 176.600 0.082 0.000 0.982 174 E CA 1.234 57.676 56.400 0.070 0.000 0.800 174 E CB 0.108 29.850 29.700 0.070 0.000 0.756 174 E HN 0.077 nan 8.360 nan 0.000 0.449 175 V N 1.378 121.365 119.914 0.122 0.000 2.287 175 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 175 V C 2.239 178.389 176.094 0.094 0.000 1.053 175 V CA 1.589 63.965 62.300 0.126 0.000 1.027 175 V CB -0.356 31.623 31.823 0.261 0.000 0.646 175 V HN 0.241 nan 8.190 nan 0.000 0.447 176 L N -0.270 121.030 121.223 0.128 0.000 2.102 176 L HA 0.007 4.346 4.340 -0.001 0.000 0.202 176 L C 2.256 179.163 176.870 0.061 0.000 1.076 176 L CA 1.124 56.027 54.840 0.104 0.000 0.761 176 L CB -0.462 41.680 42.059 0.139 0.000 0.921 176 L HN 0.339 nan 8.230 nan 0.000 0.444 177 N N -0.831 117.903 118.700 0.057 0.000 2.402 177 N HA -0.070 4.670 4.740 -0.001 0.000 0.174 177 N C 0.933 176.462 175.510 0.032 0.000 1.027 177 N CA 0.848 53.922 53.050 0.040 0.000 0.891 177 N CB 0.048 38.558 38.487 0.037 0.000 1.016 177 N HN 0.234 nan 8.380 nan 0.000 0.439 178 D N -0.546 119.876 120.400 0.035 0.000 2.379 178 D HA 0.173 4.812 4.640 -0.001 0.000 0.208 178 D C 1.057 177.371 176.300 0.023 0.000 1.065 178 D CA 0.401 54.418 54.000 0.028 0.000 0.848 178 D CB 0.627 41.446 40.800 0.032 0.000 0.949 178 D HN 0.303 nan 8.370 nan 0.000 0.509 179 G N 0.993 109.806 108.800 0.022 0.000 2.159 179 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.256 179 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.256 179 G C 0.480 175.387 174.900 0.011 0.000 0.977 179 G CA 0.217 45.323 45.100 0.011 0.000 0.652 179 G HN 0.278 nan 8.290 nan 0.000 0.531 180 V N 1.346 121.276 119.914 0.026 0.000 2.540 180 V HA 0.173 4.292 4.120 -0.001 0.000 0.297 180 V C 1.259 177.370 176.094 0.027 0.000 1.024 180 V CA 0.340 62.659 62.300 0.032 0.000 1.105 180 V CB 1.071 32.924 31.823 0.050 0.000 0.938 180 V HN 0.374 nan 8.190 nan 0.000 0.482 181 K N 6.554 126.965 120.400 0.018 0.000 2.401 181 K HA 0.126 4.446 4.320 -0.001 0.000 0.278 181 K C -1.453 175.169 176.600 0.037 0.000 1.018 181 K CA -1.195 55.096 56.287 0.008 0.000 0.981 181 K CB 0.808 33.311 32.500 0.005 0.000 0.933 181 K HN 0.391 nan 8.250 nan 0.000 0.477 182 P HA -0.188 nan 4.420 nan 0.000 0.217 182 P C 0.681 178.031 177.300 0.085 0.000 1.148 182 P CA 1.058 64.213 63.100 0.093 0.000 0.828 182 P CB 0.140 31.901 31.700 0.103 0.000 0.783 183 C N -0.558 118.777 119.300 0.058 0.000 2.413 183 C HA -0.120 4.339 4.460 -0.001 0.000 0.277 183 C C 1.822 176.855 174.990 0.073 0.000 1.265 183 C CA 1.079 60.132 59.018 0.059 0.000 1.752 183 C CB -1.621 26.142 27.740 0.038 0.000 1.998 183 C HN 0.326 nan 8.230 nan 0.000 0.489 184 D N 0.475 120.915 120.400 0.066 0.000 2.342 184 D HA 0.193 4.832 4.640 -0.001 0.000 0.221 184 D C 0.276 176.629 176.300 0.089 0.000 1.101 184 D CA 0.225 54.266 54.000 0.068 0.000 0.837 184 D CB -0.016 40.813 40.800 0.047 0.000 0.938 184 D HN 0.484 nan 8.370 nan 0.000 0.508 185 L N 1.004 122.291 121.223 0.106 0.000 2.380 185 L HA 0.115 4.454 4.340 -0.001 0.000 0.273 185 L C 0.462 177.429 176.870 0.163 0.000 1.138 185 L CA -0.327 54.586 54.840 0.123 0.000 0.832 185 L CB 0.564 42.692 42.059 0.114 0.000 1.124 185 L HN -0.038 nan 8.230 nan 0.000 0.454 186 H N 3.081 122.178 119.070 0.045 0.000 2.705 186 H HA 0.552 5.107 4.556 -0.001 0.000 0.291 186 H C -0.518 174.824 175.328 0.024 0.000 1.085 186 H CA -0.599 55.468 56.048 0.031 0.000 1.357 186 H CB 0.937 30.707 29.762 0.014 0.000 1.419 186 H HN 0.639 nan 8.280 nan 0.000 0.462 187 A N 4.111 126.812 122.820 -0.199 0.000 2.325 187 A HA 0.391 4.711 4.320 -0.001 0.000 0.333 187 A C 0.456 177.768 177.584 -0.454 0.000 1.155 187 A CA -0.575 51.319 52.037 -0.239 0.000 0.814 187 A CB 0.875 19.858 19.000 -0.030 0.000 1.206 187 A HN 0.956 nan 8.150 nan 0.000 0.482 188 E N 1.150 121.096 120.200 -0.423 0.000 2.485 188 E HA 0.189 4.539 4.350 -0.001 0.000 0.213 188 E C 0.541 176.768 176.600 -0.620 0.000 0.923 188 E CA 0.350 56.400 56.400 -0.583 0.000 1.054 188 E CB 0.391 29.844 29.700 -0.413 0.000 1.077 188 E HN 0.766 nan 8.360 nan 0.000 0.509 189 I N 0.257 120.750 120.570 -0.128 0.000 3.632 189 I HA 0.079 4.248 4.170 -0.001 0.000 0.246 189 I C 0.682 176.972 176.117 0.288 0.000 1.125 189 I CA -0.163 61.203 61.300 0.109 0.000 1.519 189 I CB 0.271 38.284 38.000 0.021 0.000 1.555 189 I HN -0.115 nan 8.210 nan 0.000 0.452 190 L N 3.147 124.452 121.223 0.137 0.000 2.483 190 L HA 0.063 4.403 4.340 -0.001 0.000 0.275 190 L C -1.410 175.503 176.870 0.071 0.000 1.220 190 L CA -0.997 53.896 54.840 0.089 0.000 0.833 190 L CB 0.044 42.141 42.059 0.063 0.000 1.102 190 L HN 0.037 nan 8.230 nan 0.000 0.490 191 P HA -0.057 nan 4.420 nan 0.000 0.229 191 P C 0.066 177.363 177.300 -0.006 0.000 1.160 191 P CA 0.615 63.735 63.100 0.032 0.000 0.777 191 P CB 0.498 32.239 31.700 0.068 0.000 0.814 192 S N -1.154 114.518 115.700 -0.047 0.000 2.653 192 S HA 0.493 4.962 4.470 -0.001 0.000 0.268 192 S C 1.207 175.790 174.600 -0.030 0.000 1.153 192 S CA -0.224 57.954 58.200 -0.037 0.000 1.036 192 S CB 0.374 63.538 63.200 -0.061 0.000 1.103 192 S HN 0.042 nan 8.310 nan 0.000 0.466 193 G N 3.284 112.121 108.800 0.061 0.000 2.475 193 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.220 193 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.220 193 G C 1.294 176.266 174.900 0.121 0.000 1.125 193 G CA 1.092 46.279 45.100 0.146 0.000 0.755 193 G HN 1.002 nan 8.290 nan 0.000 0.565 194 G N -0.192 108.634 108.800 0.044 0.000 2.394 194 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.215 194 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.215 194 G C 0.725 175.623 174.900 -0.003 0.000 1.165 194 G CA 0.516 45.632 45.100 0.027 0.000 0.784 194 G HN 0.344 nan 8.290 nan 0.000 0.535 195 D N -0.254 120.106 120.400 -0.067 0.000 2.352 195 D HA 0.130 4.769 4.640 -0.001 0.000 0.238 195 D C 1.546 177.760 176.300 -0.144 0.000 1.286 195 D CA 0.058 53.997 54.000 -0.102 0.000 0.923 195 D CB 0.746 41.471 40.800 -0.125 0.000 1.146 195 D HN 0.070 nan 8.370 nan 0.000 0.471 196 K N 0.021 120.359 120.400 -0.104 0.000 2.116 196 K HA 0.002 4.321 4.320 -0.001 0.000 0.203 196 K C 0.419 176.958 176.600 -0.100 0.000 1.052 196 K CA 0.944 57.198 56.287 -0.055 0.000 0.952 196 K CB 0.190 32.681 32.500 -0.016 0.000 0.729 196 K HN 0.184 nan 8.250 nan 0.000 0.446 197 K N 0.438 120.687 120.400 -0.253 0.000 2.208 197 K HA 0.327 4.647 4.320 -0.001 0.000 0.247 197 K C -0.867 175.303 176.600 -0.717 0.000 0.953 197 K CA -0.662 55.426 56.287 -0.333 0.000 0.837 197 K CB 1.752 34.072 32.500 -0.299 0.000 1.131 197 K HN 0.045 nan 8.250 nan 0.000 0.431 198 H N 1.632 120.391 119.070 -0.517 0.000 2.667 198 H HA 0.275 4.830 4.556 -0.001 0.000 0.353 198 H C -1.196 173.847 175.328 -0.475 0.000 1.072 198 H CA -0.667 55.118 56.048 -0.438 0.000 1.214 198 H CB 1.223 30.855 29.762 -0.217 0.000 1.600 198 H HN 0.465 nan 8.280 nan 0.000 0.527 199 Y N 1.092 121.454 120.300 0.103 0.000 2.509 199 Y HA 0.303 4.852 4.550 -0.001 0.000 0.341 199 Y C -2.203 173.733 175.900 0.059 0.000 1.038 199 Y CA -3.028 55.115 58.100 0.072 0.000 1.089 199 Y CB 0.936 39.426 38.460 0.049 0.000 1.241 199 Y HN 0.441 nan 8.280 nan 0.000 0.468 200 P HA 0.071 nan 4.420 nan 0.000 0.271 200 P C 0.354 177.727 177.300 0.122 0.000 1.216 200 P CA 0.033 63.217 63.100 0.140 0.000 0.771 200 P CB 0.931 32.712 31.700 0.135 0.000 0.864 201 I N 3.006 123.623 120.570 0.079 0.000 3.228 201 I HA 0.165 4.334 4.170 -0.001 0.000 0.279 201 I C 0.568 176.694 176.117 0.016 0.000 1.221 201 I CA -0.131 61.196 61.300 0.045 0.000 1.458 201 I CB -0.793 37.219 38.000 0.021 0.000 1.105 201 I HN 0.273 nan 8.210 nan 0.000 0.445 202 A N 0.409 123.244 122.820 0.024 0.000 2.545 202 A HA 0.158 4.478 4.320 -0.001 0.000 0.253 202 A C 0.173 177.823 177.584 0.111 0.000 1.074 202 A CA -0.029 51.991 52.037 -0.027 0.000 0.760 202 A CB -1.349 17.699 19.000 0.079 0.000 1.005 202 A HN 0.414 nan 8.150 nan 0.000 0.506 203 F N 0.307 120.275 119.950 0.029 0.000 3.067 203 F HA -0.213 4.313 4.527 -0.001 0.000 0.279 203 F C 0.512 176.325 175.800 0.021 0.000 0.945 203 F CA 1.379 59.394 58.000 0.025 0.000 0.948 203 F CB -1.766 37.248 39.000 0.022 0.000 0.898 203 F HN 0.761 nan 8.300 nan 0.000 0.746 204 N N 0.308 119.074 118.700 0.109 0.000 2.571 204 N HA 0.853 5.592 4.740 -0.001 0.000 0.273 204 N C -1.291 174.240 175.510 0.035 0.000 1.340 204 N CA -0.305 52.789 53.050 0.074 0.000 0.789 204 N CB 2.006 40.535 38.487 0.069 0.000 1.514 204 N HN 0.155 nan 8.380 nan 0.000 0.499 205 A N 1.551 124.380 122.820 0.015 0.000 2.375 205 A HA 0.568 4.887 4.320 -0.001 0.000 0.291 205 A C -1.324 176.246 177.584 -0.022 0.000 1.160 205 A CA -0.496 51.534 52.037 -0.012 0.000 0.747 205 A CB 0.093 19.076 19.000 -0.027 0.000 1.170 205 A HN 0.527 nan 8.150 nan 0.000 0.458 206 L N 4.881 126.095 121.223 -0.016 0.000 2.264 206 L HA 0.376 4.715 4.340 -0.001 0.000 0.287 206 L C -1.754 175.106 176.870 -0.017 0.000 1.039 206 L CA -1.703 53.137 54.840 -0.001 0.000 0.829 206 L CB 1.858 43.944 42.059 0.045 0.000 1.211 206 L HN 0.518 nan 8.230 nan 0.000 0.427 207 P HA 0.012 nan 4.420 nan 0.000 0.228 207 P C -0.590 176.708 177.300 -0.004 0.000 1.748 207 P CA 0.095 63.181 63.100 -0.022 0.000 0.909 207 P CB 0.227 31.918 31.700 -0.015 0.000 1.882 208 Q N 1.094 120.876 119.800 -0.030 0.000 2.271 208 Q HA 0.502 4.842 4.340 -0.001 0.000 0.268 208 Q C -1.621 174.315 176.000 -0.107 0.000 1.021 208 Q CA -0.667 55.064 55.803 -0.121 0.000 0.802 208 Q CB 1.946 30.639 28.738 -0.075 0.000 1.282 208 Q HN 0.157 nan 8.270 nan 0.000 0.431 209 I N 3.466 123.950 120.570 -0.142 0.000 2.499 209 I HA 0.351 4.520 4.170 -0.001 0.000 0.288 209 I C -0.336 175.723 176.117 -0.097 0.000 1.048 209 I CA -0.510 60.739 61.300 -0.087 0.000 1.062 209 I CB 1.857 39.827 38.000 -0.050 0.000 1.238 209 I HN 0.792 nan 8.210 nan 0.000 0.426 210 D N 2.130 122.498 120.400 -0.053 0.000 4.658 210 D HA -0.167 4.472 4.640 -0.001 0.000 0.304 210 D C -0.703 175.534 176.300 -0.104 0.000 2.363 210 D CA 0.918 54.907 54.000 -0.018 0.000 1.179 210 D CB 0.293 41.142 40.800 0.082 0.000 1.091 210 D HN 0.377 nan 8.370 nan 0.000 1.274 211 V N -1.274 118.610 119.914 -0.049 0.000 2.997 211 V HA 0.658 4.777 4.120 -0.001 0.000 0.311 211 V C 0.667 176.694 176.094 -0.111 0.000 1.066 211 V CA -0.708 61.548 62.300 -0.074 0.000 1.039 211 V CB 0.727 32.552 31.823 0.003 0.000 1.081 211 V HN 0.354 nan 8.190 nan 0.000 0.467 212 F N 2.081 122.061 119.950 0.050 0.000 2.471 212 F HA 0.486 5.012 4.527 -0.001 0.000 0.353 212 F C 1.354 177.187 175.800 0.055 0.000 1.113 212 F CA 0.562 58.599 58.000 0.061 0.000 1.262 212 F CB 1.142 40.166 39.000 0.040 0.000 1.146 212 F HN 0.925 nan 8.300 nan 0.000 0.578 213 T N -1.958 112.760 114.554 0.273 0.000 2.897 213 T HA 0.204 4.554 4.350 -0.001 0.000 0.278 213 T C 0.751 175.555 174.700 0.173 0.000 0.981 213 T CA -0.463 61.743 62.100 0.176 0.000 0.973 213 T CB 1.140 70.108 68.868 0.166 0.000 1.092 213 T HN 0.584 nan 8.240 nan 0.000 0.543 214 D N 0.048 120.513 120.400 0.108 0.000 2.378 214 D HA -0.127 4.512 4.640 -0.001 0.000 0.222 214 D C 1.088 177.447 176.300 0.098 0.000 0.980 214 D CA 0.480 54.530 54.000 0.084 0.000 0.907 214 D CB -0.513 40.316 40.800 0.048 0.000 0.899 214 D HN 0.650 nan 8.370 nan 0.000 0.527 215 N N 0.169 118.955 118.700 0.143 0.000 2.268 215 N HA -0.047 4.692 4.740 -0.001 0.000 0.204 215 N C -0.313 175.356 175.510 0.264 0.000 1.124 215 N CA 0.209 53.365 53.050 0.177 0.000 0.838 215 N CB 0.074 38.655 38.487 0.158 0.000 0.994 215 N HN -0.102 nan 8.380 nan 0.000 0.489 216 D N -1.551 118.984 120.400 0.225 0.000 2.837 216 D HA -0.221 4.418 4.640 -0.001 0.000 0.195 216 D C -0.785 175.686 176.300 0.285 0.000 1.033 216 D CA 0.993 55.106 54.000 0.188 0.000 1.021 216 D CB -1.697 39.124 40.800 0.034 0.000 1.101 216 D HN 0.496 nan 8.370 nan 0.000 0.431 217 Y N 0.949 121.375 120.300 0.209 0.000 2.307 217 Y HA 0.350 4.899 4.550 -0.001 0.000 0.324 217 Y C 1.817 177.826 175.900 0.181 0.000 1.238 217 Y CA 0.037 58.246 58.100 0.183 0.000 1.280 217 Y CB 0.873 39.397 38.460 0.106 0.000 1.248 217 Y HN -0.122 nan 8.280 nan 0.000 0.508 218 T N -1.405 113.257 114.554 0.179 0.000 2.816 218 T HA 0.010 4.360 4.350 -0.001 0.000 0.282 218 T C 0.677 175.454 174.700 0.129 0.000 0.993 218 T CA -0.484 61.601 62.100 -0.025 0.000 0.994 218 T CB 0.534 69.231 68.868 -0.283 0.000 1.025 218 T HN 0.650 nan 8.240 nan 0.000 0.529 219 Y N 0.673 120.948 120.300 -0.042 0.000 2.207 219 Y HA -0.067 4.483 4.550 -0.001 0.000 0.287 219 Y C 2.469 178.365 175.900 -0.007 0.000 1.156 219 Y CA 1.925 60.018 58.100 -0.012 0.000 1.182 219 Y CB -0.589 37.861 38.460 -0.018 0.000 0.979 219 Y HN 0.927 nan 8.280 nan 0.000 0.521 220 E N 0.309 120.484 120.200 -0.042 0.000 2.051 220 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 220 E C 2.014 178.580 176.600 -0.057 0.000 0.991 220 E CA 2.007 58.350 56.400 -0.095 0.000 0.799 220 E CB -0.202 29.470 29.700 -0.047 0.000 0.748 220 E HN 0.597 nan 8.360 nan 0.000 0.449 221 E N -0.767 119.442 120.200 0.016 0.000 2.118 221 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 221 E C 1.876 178.505 176.600 0.050 0.000 0.992 221 E CA 1.332 57.783 56.400 0.086 0.000 0.804 221 E CB -0.077 29.759 29.700 0.226 0.000 0.741 221 E HN 0.304 nan 8.360 nan 0.000 0.458 222 M N 0.479 120.096 119.600 0.029 0.000 2.349 222 M HA -0.048 4.431 4.480 -0.001 0.000 0.266 222 M C 1.706 177.956 176.300 -0.082 0.000 1.076 222 M CA 1.270 56.559 55.300 -0.019 0.000 1.126 222 M CB -0.376 32.260 32.600 0.059 0.000 1.392 222 M HN -0.014 nan 8.290 nan 0.000 0.440 223 K N -0.227 120.070 120.400 -0.172 0.000 2.057 223 K HA -0.023 4.296 4.320 -0.001 0.000 0.206 223 K C 2.041 178.574 176.600 -0.111 0.000 1.050 223 K CA 1.086 57.246 56.287 -0.211 0.000 0.935 223 K CB -0.131 32.168 32.500 -0.336 0.000 0.715 223 K HN 0.309 nan 8.250 nan 0.000 0.439 224 M N 0.463 120.019 119.600 -0.073 0.000 2.108 224 M HA -0.188 4.291 4.480 -0.001 0.000 0.261 224 M C 2.199 178.479 176.300 -0.034 0.000 1.066 224 M CA 1.693 56.971 55.300 -0.036 0.000 1.107 224 M CB -0.734 31.864 32.600 -0.003 0.000 1.356 224 M HN 0.158 nan 8.290 nan 0.000 0.406 225 T N 0.500 115.030 114.554 -0.039 0.000 2.622 225 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 225 T C 1.888 176.563 174.700 -0.042 0.000 1.047 225 T CA 1.331 63.405 62.100 -0.044 0.000 1.159 225 T CB -0.159 68.665 68.868 -0.073 0.000 0.863 225 T HN 0.345 nan 8.240 nan 0.000 0.422 226 K N 0.527 120.898 120.400 -0.048 0.000 2.103 226 K HA -0.023 4.296 4.320 -0.001 0.000 0.204 226 K C 2.464 179.043 176.600 -0.035 0.000 1.052 226 K CA 1.008 57.272 56.287 -0.037 0.000 0.945 226 K CB -0.033 32.449 32.500 -0.031 0.000 0.722 226 K HN 0.447 nan 8.250 nan 0.000 0.443 227 E N -0.124 120.048 120.200 -0.046 0.000 2.072 227 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 227 E C 1.932 178.514 176.600 -0.030 0.000 0.985 227 E CA 1.315 57.690 56.400 -0.040 0.000 0.801 227 E CB -0.039 29.630 29.700 -0.053 0.000 0.750 227 E HN 0.182 nan 8.360 nan 0.000 0.452 228 T N 1.413 115.950 114.554 -0.029 0.000 2.699 228 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 228 T C 1.695 176.385 174.700 -0.016 0.000 1.036 228 T CA 1.458 63.545 62.100 -0.021 0.000 1.147 228 T CB -0.129 68.728 68.868 -0.019 0.000 0.862 228 T HN 0.111 nan 8.240 nan 0.000 0.446 229 K N 0.619 121.009 120.400 -0.017 0.000 2.097 229 K HA -0.039 4.281 4.320 -0.001 0.000 0.205 229 K C 2.395 178.992 176.600 -0.005 0.000 1.050 229 K CA 1.016 57.297 56.287 -0.011 0.000 0.938 229 K CB -0.078 32.414 32.500 -0.013 0.000 0.718 229 K HN 0.249 nan 8.250 nan 0.000 0.442 230 K N 1.341 121.737 120.400 -0.007 0.000 2.031 230 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 230 K C 1.984 178.585 176.600 0.002 0.000 1.049 230 K CA 0.998 57.285 56.287 -0.001 0.000 0.939 230 K CB 0.003 32.500 32.500 -0.005 0.000 0.717 230 K HN -0.007 nan 8.250 nan 0.000 0.438 231 I N 0.737 121.302 120.570 -0.008 0.000 2.226 231 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 231 I C 2.182 178.304 176.117 0.009 0.000 1.100 231 I CA 1.294 62.588 61.300 -0.011 0.000 1.374 231 I CB -0.050 37.938 38.000 -0.020 0.000 1.057 231 I HN 0.219 nan 8.210 nan 0.000 0.413 232 M N -0.279 119.327 119.600 0.009 0.000 2.561 232 M HA 0.037 4.516 4.480 -0.001 0.000 0.238 232 M C -0.126 176.191 176.300 0.027 0.000 1.131 232 M CA 0.437 55.749 55.300 0.019 0.000 1.046 232 M CB 0.018 32.620 32.600 0.003 0.000 1.532 232 M HN 0.080 nan 8.290 nan 0.000 0.497 233 E N 1.841 122.059 120.200 0.029 0.000 2.228 233 E HA -0.223 4.126 4.350 -0.001 0.000 0.213 233 E C -0.539 176.070 176.600 0.016 0.000 1.282 233 E CA 0.375 56.793 56.400 0.031 0.000 0.707 233 E CB -1.230 28.504 29.700 0.056 0.000 1.150 233 E HN 0.326 nan 8.360 nan 0.000 0.362 234 D N -0.229 120.175 120.400 0.008 0.000 2.354 234 D HA 0.114 4.753 4.640 -0.001 0.000 0.230 234 D C -0.247 176.052 176.300 -0.002 0.000 1.361 234 D CA -0.503 53.498 54.000 0.002 0.000 0.992 234 D CB 0.936 41.737 40.800 0.001 0.000 1.409 234 D HN -0.139 nan 8.370 nan 0.000 0.573 235 D N 0.557 120.955 120.400 -0.003 0.000 2.347 235 D HA -0.080 4.559 4.640 -0.001 0.000 0.215 235 D C 1.742 178.038 176.300 -0.006 0.000 0.976 235 D CA 0.621 54.618 54.000 -0.006 0.000 0.884 235 D CB 0.315 41.112 40.800 -0.005 0.000 0.915 235 D HN 0.384 nan 8.370 nan 0.000 0.526 236 S N -0.324 115.374 115.700 -0.004 0.000 2.593 236 S HA 0.063 4.532 4.470 -0.001 0.000 0.217 236 S C 0.944 175.542 174.600 -0.004 0.000 0.966 236 S CA -0.333 57.865 58.200 -0.003 0.000 0.914 236 S CB -0.260 62.939 63.200 -0.002 0.000 0.776 236 S HN 0.106 nan 8.310 nan 0.000 0.523 237 I N 3.052 123.619 120.570 -0.006 0.000 2.406 237 I HA 0.236 4.406 4.170 -0.001 0.000 0.293 237 I C 0.764 176.878 176.117 -0.006 0.000 1.101 237 I CA -0.438 60.858 61.300 -0.007 0.000 1.334 237 I CB 0.346 38.340 38.000 -0.009 0.000 1.421 237 I HN 0.258 nan 8.210 nan 0.000 0.513 238 A N 7.378 130.198 122.820 -0.001 0.000 2.491 238 A HA 0.461 4.781 4.320 -0.001 0.000 0.261 238 A C -0.177 177.412 177.584 0.008 0.000 1.101 238 A CA -0.065 51.974 52.037 0.003 0.000 0.772 238 A CB 0.119 19.129 19.000 0.015 0.000 1.043 238 A HN 0.520 nan 8.150 nan 0.000 0.501 239 V N 2.696 122.611 119.914 0.001 0.000 2.623 239 V HA 0.569 4.689 4.120 -0.001 0.000 0.304 239 V C -0.065 176.035 176.094 0.011 0.000 1.054 239 V CA -0.442 61.864 62.300 0.011 0.000 0.882 239 V CB 1.909 33.731 31.823 -0.001 0.000 1.002 239 V HN 0.874 nan 8.190 nan 0.000 0.424 240 S N 2.497 118.234 115.700 0.062 0.000 2.536 240 S HA 0.924 5.393 4.470 -0.001 0.000 0.287 240 S C -0.346 174.351 174.600 0.161 0.000 1.101 240 S CA -0.382 57.888 58.200 0.117 0.000 0.950 240 S CB 2.025 65.326 63.200 0.169 0.000 1.056 240 S HN 1.186 nan 8.310 nan 0.000 0.481 241 A N 1.807 124.762 122.820 0.226 0.000 2.454 241 A HA 0.870 5.189 4.320 -0.001 0.000 0.302 241 A C -0.747 176.938 177.584 0.167 0.000 1.079 241 A CA -0.718 51.421 52.037 0.169 0.000 0.731 241 A CB 1.553 20.625 19.000 0.121 0.000 1.299 241 A HN 0.577 nan 8.150 nan 0.000 0.413 242 T N 1.118 115.724 114.554 0.087 0.000 2.840 242 T HA 0.451 4.800 4.350 -0.001 0.000 0.287 242 T C -0.929 173.771 174.700 0.000 0.000 0.991 242 T CA -0.157 61.959 62.100 0.027 0.000 0.964 242 T CB 0.490 69.355 68.868 -0.005 0.000 0.954 242 T HN 0.667 nan 8.240 nan 0.000 0.438 243 C N 4.163 123.454 119.300 -0.015 0.000 2.281 243 C HA 0.754 5.213 4.460 -0.001 0.000 0.323 243 C C 0.147 175.095 174.990 -0.071 0.000 1.270 243 C CA -0.788 58.209 59.018 -0.035 0.000 1.559 243 C CB -0.402 27.326 27.740 -0.019 0.000 2.239 243 C HN 0.698 nan 8.230 nan 0.000 0.488 244 V N 3.788 123.639 119.914 -0.105 0.000 2.588 244 V HA 0.531 4.651 4.120 -0.001 0.000 0.304 244 V C -0.126 175.897 176.094 -0.117 0.000 1.042 244 V CA -0.728 61.500 62.300 -0.121 0.000 0.877 244 V CB 1.808 33.520 31.823 -0.184 0.000 0.996 244 V HN 0.748 nan 8.190 nan 0.000 0.425 245 R N 3.883 124.334 120.500 -0.082 0.000 2.308 245 R HA 0.709 5.049 4.340 -0.001 0.000 0.305 245 R C -0.511 175.759 176.300 -0.050 0.000 1.053 245 R CA -0.122 55.936 56.100 -0.070 0.000 0.957 245 R CB 0.649 30.926 30.300 -0.038 0.000 1.022 245 R HN 0.824 nan 8.270 nan 0.000 0.461 246 I N 0.370 120.917 120.570 -0.038 0.000 3.108 246 I HA 0.624 4.793 4.170 -0.001 0.000 0.312 246 I C -2.166 173.942 176.117 -0.015 0.000 1.095 246 I CA -3.293 58.003 61.300 -0.007 0.000 1.000 246 I CB 2.686 40.714 38.000 0.047 0.000 1.229 246 I HN 0.447 nan 8.210 nan 0.000 0.454 247 P HA 0.205 nan 4.420 nan 0.000 0.231 247 P C -0.878 176.395 177.300 -0.045 0.000 1.756 247 P CA 0.140 63.200 63.100 -0.067 0.000 0.990 247 P CB -0.161 31.448 31.700 -0.153 0.000 1.973 248 V N 1.843 121.749 119.914 -0.014 0.000 2.604 248 V HA 0.228 4.347 4.120 -0.001 0.000 0.305 248 V C 1.478 177.578 176.094 0.010 0.000 1.043 248 V CA -0.533 61.770 62.300 0.006 0.000 0.888 248 V CB 2.388 34.231 31.823 0.034 0.000 0.995 248 V HN 0.178 nan 8.190 nan 0.000 0.429 249 L N 1.587 122.820 121.223 0.017 0.000 2.095 249 L HA 0.166 4.505 4.340 -0.001 0.000 0.204 249 L C 0.707 177.608 176.870 0.052 0.000 1.080 249 L CA 1.182 56.036 54.840 0.025 0.000 0.759 249 L CB 0.148 42.217 42.059 0.017 0.000 0.914 249 L HN 0.631 nan 8.230 nan 0.000 0.439 250 S N -1.171 114.566 115.700 0.063 0.000 2.546 250 S HA 0.726 5.195 4.470 -0.001 0.000 0.272 250 S C -0.986 173.679 174.600 0.107 0.000 1.140 250 S CA -0.205 58.049 58.200 0.089 0.000 0.920 250 S CB 2.198 65.437 63.200 0.065 0.000 1.083 250 S HN 0.314 nan 8.310 nan 0.000 0.476 251 A N 2.817 125.735 122.820 0.163 0.000 2.433 251 A HA -0.007 4.313 4.320 -0.001 0.000 0.685 251 A C -0.708 177.009 177.584 0.223 0.000 0.140 251 A CA -0.616 51.522 52.037 0.167 0.000 0.033 251 A CB -1.746 17.321 19.000 0.111 0.000 3.970 251 A HN 0.895 nan 8.150 nan 0.000 0.548 252 H N 1.350 120.432 119.070 0.020 0.000 2.582 252 H HA 0.519 5.074 4.556 -0.001 0.000 0.345 252 H C 0.533 175.816 175.328 -0.075 0.000 1.104 252 H CA 0.602 56.650 56.048 0.000 0.000 1.390 252 H CB 1.136 30.896 29.762 -0.003 0.000 1.461 252 H HN 0.731 nan 8.280 nan 0.000 0.551 253 S N 2.501 118.173 115.700 -0.048 0.000 2.536 253 S HA 0.346 4.815 4.470 -0.001 0.000 0.298 253 S C -0.402 173.947 174.600 -0.419 0.000 1.083 253 S CA -0.993 56.946 58.200 -0.436 0.000 0.995 253 S CB 2.304 65.144 63.200 -0.600 0.000 1.058 253 S HN 0.612 nan 8.310 nan 0.000 0.488 254 E N 0.868 120.646 120.200 -0.704 0.000 2.263 254 E HA 0.349 4.698 4.350 -0.001 0.000 0.268 254 E C -1.334 175.152 176.600 -0.191 0.000 0.884 254 E CA -0.381 55.873 56.400 -0.243 0.000 0.766 254 E CB 1.993 31.640 29.700 -0.089 0.000 1.196 254 E HN 0.472 nan 8.360 nan 0.000 0.416 255 S N 2.688 118.548 115.700 0.266 0.000 2.416 255 S HA 0.319 4.789 4.470 -0.001 0.000 0.287 255 S C -0.560 174.225 174.600 0.308 0.000 1.139 255 S CA -0.509 57.963 58.200 0.453 0.000 1.058 255 S CB 0.104 63.650 63.200 0.577 0.000 0.967 255 S HN 0.271 nan 8.310 nan 0.000 0.495 256 V N 6.893 126.969 119.914 0.270 0.000 2.448 256 V HA 0.439 4.558 4.120 -0.001 0.000 0.295 256 V C -0.792 175.443 176.094 0.234 0.000 1.025 256 V CA -0.848 61.572 62.300 0.200 0.000 0.859 256 V CB 1.131 33.017 31.823 0.104 0.000 0.988 256 V HN 0.858 nan 8.190 nan 0.000 0.431 257 Y N 6.642 126.979 120.300 0.061 0.000 2.393 257 Y HA 0.821 5.371 4.550 -0.001 0.000 0.341 257 Y C -0.329 175.529 175.900 -0.070 0.000 0.988 257 Y CA -1.143 56.910 58.100 -0.078 0.000 1.078 257 Y CB 1.620 40.032 38.460 -0.080 0.000 1.203 257 Y HN 0.690 nan 8.280 nan 0.000 0.453 258 I N 1.524 121.599 120.570 -0.825 0.000 2.865 258 I HA 0.672 4.841 4.170 -0.001 0.000 0.302 258 I C -1.535 174.062 176.117 -0.867 0.000 1.140 258 I CA -1.046 59.883 61.300 -0.617 0.000 1.021 258 I CB 2.719 40.540 38.000 -0.299 0.000 1.233 258 I HN 0.565 nan 8.210 nan 0.000 0.427 259 E N 2.863 122.777 120.200 -0.477 0.000 2.187 259 E HA 0.432 4.782 4.350 -0.001 0.000 0.268 259 E C -0.711 175.793 176.600 -0.159 0.000 0.896 259 E CA -0.764 55.456 56.400 -0.301 0.000 0.766 259 E CB 2.275 31.882 29.700 -0.156 0.000 1.142 259 E HN 0.804 nan 8.360 nan 0.000 0.408 260 T N -0.369 114.111 114.554 -0.123 0.000 2.881 260 T HA 0.302 4.651 4.350 -0.001 0.000 0.278 260 T C 0.929 175.626 174.700 -0.005 0.000 0.982 260 T CA -0.756 61.319 62.100 -0.040 0.000 0.989 260 T CB 1.470 70.329 68.868 -0.014 0.000 1.058 260 T HN 0.288 nan 8.240 nan 0.000 0.529 261 K N -0.073 120.351 120.400 0.039 0.000 2.137 261 K HA 0.149 4.468 4.320 -0.001 0.000 0.202 261 K C 0.346 176.981 176.600 0.058 0.000 1.052 261 K CA 0.822 57.134 56.287 0.041 0.000 0.961 261 K CB 0.098 32.623 32.500 0.042 0.000 0.741 261 K HN 0.557 nan 8.250 nan 0.000 0.452 262 E N 0.133 120.398 120.200 0.108 0.000 2.244 262 E HA 0.217 4.567 4.350 -0.001 0.000 0.266 262 E C -1.189 175.452 176.600 0.068 0.000 0.914 262 E CA -0.600 55.874 56.400 0.124 0.000 0.794 262 E CB 2.132 31.960 29.700 0.213 0.000 1.210 262 E HN -0.241 nan 8.360 nan 0.000 0.414 263 V N 1.668 121.590 119.914 0.014 0.000 2.617 263 V HA 0.291 4.410 4.120 -0.001 0.000 0.304 263 V C -0.003 175.918 176.094 -0.288 0.000 1.040 263 V CA 0.404 62.644 62.300 -0.100 0.000 1.149 263 V CB 0.619 32.407 31.823 -0.059 0.000 0.914 263 V HN 0.707 nan 8.190 nan 0.000 0.487 264 A N 7.626 130.109 122.820 -0.561 0.000 2.399 264 A HA 0.702 5.022 4.320 -0.001 0.000 0.327 264 A C -2.440 174.714 177.584 -0.716 0.000 1.367 264 A CA -1.722 49.577 52.037 -1.229 0.000 0.842 264 A CB 0.504 18.545 19.000 -1.598 0.000 1.142 264 A HN 0.684 nan 8.150 nan 0.000 0.495 265 P HA -0.044 nan 4.420 nan 0.000 0.260 265 P C 1.072 178.221 177.300 -0.251 0.000 1.172 265 P CA -0.099 62.862 63.100 -0.231 0.000 0.760 265 P CB 0.412 32.059 31.700 -0.088 0.000 0.773 266 I N 2.748 123.218 120.570 -0.167 0.000 2.335 266 I HA -0.186 3.984 4.170 -0.001 0.000 0.251 266 I C 1.868 177.948 176.117 -0.062 0.000 1.129 266 I CA 1.637 62.862 61.300 -0.123 0.000 1.402 266 I CB -0.944 37.019 38.000 -0.062 0.000 1.069 266 I HN 0.442 nan 8.210 nan 0.000 0.424 267 E N 0.705 120.887 120.200 -0.029 0.000 2.150 267 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 267 E C 2.033 178.661 176.600 0.047 0.000 0.985 267 E CA 0.794 57.203 56.400 0.016 0.000 0.814 267 E CB -0.054 29.661 29.700 0.025 0.000 0.752 267 E HN 0.594 nan 8.360 nan 0.000 0.466 268 E N 0.256 120.487 120.200 0.051 0.000 2.107 268 E HA -0.076 4.274 4.350 -0.001 0.000 0.191 268 E C 2.202 178.940 176.600 0.230 0.000 0.982 268 E CA 0.665 57.173 56.400 0.180 0.000 0.809 268 E CB 0.128 30.023 29.700 0.324 0.000 0.756 268 E HN 0.013 nan 8.360 nan 0.000 0.459 269 V N 1.886 121.797 119.914 -0.005 0.000 2.307 269 V HA -0.264 3.855 4.120 -0.001 0.000 0.245 269 V C 2.161 178.313 176.094 0.097 0.000 1.045 269 V CA 1.699 64.009 62.300 0.017 0.000 1.024 269 V CB -0.398 31.315 31.823 -0.183 0.000 0.651 269 V HN 0.187 nan 8.190 nan 0.000 0.449 270 K N 0.293 120.730 120.400 0.061 0.000 2.020 270 K HA -0.239 4.080 4.320 -0.001 0.000 0.212 270 K C 2.325 178.986 176.600 0.102 0.000 1.050 270 K CA 1.746 58.080 56.287 0.079 0.000 0.929 270 K CB -0.543 31.997 32.500 0.066 0.000 0.714 270 K HN 0.477 nan 8.250 nan 0.000 0.443 271 A N 1.445 124.332 122.820 0.113 0.000 1.908 271 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 271 A C 2.374 180.039 177.584 0.135 0.000 1.181 271 A CA 2.099 54.206 52.037 0.117 0.000 0.627 271 A CB -0.719 18.352 19.000 0.118 0.000 0.818 271 A HN 0.390 nan 8.150 nan 0.000 0.445 272 A N -0.458 122.469 122.820 0.178 0.000 1.930 272 A HA 0.011 4.330 4.320 -0.001 0.000 0.217 272 A C 2.099 179.779 177.584 0.160 0.000 1.175 272 A CA 1.362 53.504 52.037 0.175 0.000 0.627 272 A CB -0.524 18.623 19.000 0.244 0.000 0.815 272 A HN 0.493 nan 8.150 nan 0.000 0.443 273 I N -0.314 120.339 120.570 0.138 0.000 2.315 273 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 273 I C 2.897 179.103 176.117 0.148 0.000 1.117 273 I CA 0.920 62.291 61.300 0.118 0.000 1.404 273 I CB -0.217 37.833 38.000 0.083 0.000 1.071 273 I HN 0.353 nan 8.210 nan 0.000 0.419 274 A N 0.609 123.505 122.820 0.126 0.000 1.930 274 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 274 A C 2.396 180.046 177.584 0.109 0.000 1.175 274 A CA 1.658 53.760 52.037 0.108 0.000 0.627 274 A CB -0.613 18.442 19.000 0.091 0.000 0.815 274 A HN 0.416 nan 8.150 nan 0.000 0.443 275 A N -1.994 120.902 122.820 0.127 0.000 2.208 275 A HA 0.340 4.659 4.320 -0.001 0.000 0.209 275 A C 0.536 178.201 177.584 0.135 0.000 1.161 275 A CA -0.100 52.002 52.037 0.109 0.000 0.782 275 A CB -0.393 18.667 19.000 0.100 0.000 0.816 275 A HN 0.415 nan 8.150 nan 0.000 0.477 276 F N 1.387 121.347 119.950 0.018 0.000 2.420 276 F HA 0.467 4.993 4.527 -0.001 0.000 0.352 276 F C -2.404 173.399 175.800 0.004 0.000 1.108 276 F CA -2.992 55.015 58.000 0.011 0.000 1.162 276 F CB 0.992 40.001 39.000 0.015 0.000 1.118 276 F HN -0.073 nan 8.300 nan 0.000 0.510 277 P HA 0.217 nan 4.420 nan 0.000 0.267 277 P C 0.392 177.581 177.300 -0.185 0.000 1.209 277 P CA 0.927 63.849 63.100 -0.297 0.000 0.763 277 P CB 0.617 32.106 31.700 -0.352 0.000 0.816 278 G N 1.892 110.666 108.800 -0.043 0.000 2.175 278 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.244 278 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.244 278 G C 0.221 175.126 174.900 0.008 0.000 0.982 278 G CA -0.022 45.087 45.100 0.015 0.000 0.641 278 G HN 0.875 nan 8.290 nan 0.000 0.527 279 A N -0.113 122.743 122.820 0.061 0.000 2.318 279 A HA 0.826 5.145 4.320 -0.001 0.000 0.324 279 A C -0.290 177.283 177.584 -0.019 0.000 1.170 279 A CA -0.281 51.777 52.037 0.035 0.000 0.810 279 A CB 2.055 21.162 19.000 0.178 0.000 1.198 279 A HN 1.127 nan 8.150 nan 0.000 0.484 280 V N 3.366 123.214 119.914 -0.110 0.000 2.448 280 V HA 0.309 4.429 4.120 -0.001 0.000 0.295 280 V C -0.364 175.795 176.094 0.110 0.000 1.025 280 V CA -0.560 61.734 62.300 -0.010 0.000 0.859 280 V CB 1.422 33.221 31.823 -0.041 0.000 0.988 280 V HN 0.836 nan 8.190 nan 0.000 0.431 281 L N 4.638 125.937 121.223 0.127 0.000 2.369 281 L HA 0.384 4.723 4.340 -0.001 0.000 0.279 281 L C 0.283 177.257 176.870 0.172 0.000 1.108 281 L CA 0.757 55.684 54.840 0.145 0.000 0.852 281 L CB 0.392 42.519 42.059 0.114 0.000 1.169 281 L HN 0.736 nan 8.230 nan 0.000 0.452 282 E N 3.739 124.062 120.200 0.205 0.000 2.546 282 E HA 0.250 4.599 4.350 -0.001 0.000 0.227 282 E C -1.392 175.304 176.600 0.160 0.000 1.009 282 E CA -0.157 56.348 56.400 0.174 0.000 0.813 282 E CB 0.414 30.233 29.700 0.198 0.000 1.269 282 E HN 0.471 nan 8.360 nan 0.000 0.432 283 D N 2.439 122.914 120.400 0.126 0.000 2.323 283 D HA 0.154 4.794 4.640 -0.001 0.000 0.242 283 D C -1.687 174.672 176.300 0.099 0.000 1.347 283 D CA -0.384 53.693 54.000 0.128 0.000 0.988 283 D CB 0.926 41.804 40.800 0.129 0.000 1.314 283 D HN 0.208 nan 8.370 nan 0.000 0.564 284 D N 3.365 123.821 120.400 0.092 0.000 2.668 284 D HA 0.025 4.664 4.640 -0.001 0.000 0.247 284 D C 1.452 177.806 176.300 0.090 0.000 1.268 284 D CA -0.378 53.679 54.000 0.096 0.000 0.842 284 D CB 0.798 41.659 40.800 0.101 0.000 1.399 284 D HN 0.119 nan 8.370 nan 0.000 0.530 285 V N 0.948 120.914 119.914 0.087 0.000 2.490 285 V HA -0.075 4.045 4.120 -0.001 0.000 0.250 285 V C 2.222 178.327 176.094 0.018 0.000 1.061 285 V CA 1.794 64.143 62.300 0.082 0.000 1.064 285 V CB -0.935 30.937 31.823 0.081 0.000 0.670 285 V HN 0.370 nan 8.190 nan 0.000 0.461 286 A N -0.266 122.542 122.820 -0.020 0.000 2.024 286 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 286 A C 1.895 179.251 177.584 -0.380 0.000 1.164 286 A CA 1.905 53.837 52.037 -0.174 0.000 0.643 286 A CB -0.834 18.056 19.000 -0.183 0.000 0.806 286 A HN 0.836 nan 8.150 nan 0.000 0.451 287 H N -1.491 117.568 119.070 -0.018 0.000 2.512 287 H HA 0.244 4.800 4.556 -0.000 0.000 0.276 287 H C -0.346 174.928 175.328 -0.090 0.000 1.126 287 H CA 0.199 56.221 56.048 -0.043 0.000 1.060 287 H CB 0.045 29.782 29.762 -0.042 0.000 1.646 287 H HN 0.664 nan 8.280 nan 0.000 0.571 288 Q N 0.785 120.572 119.800 -0.021 0.000 2.468 288 Q HA -0.149 4.190 4.340 -0.001 0.000 0.289 288 Q C -0.485 175.188 176.000 -0.544 0.000 1.299 288 Q CA 0.347 56.072 55.803 -0.131 0.000 0.838 288 Q CB -0.944 27.746 28.738 -0.079 0.000 1.195 288 Q HN 0.357 nan 8.270 nan 0.000 0.456 289 I N 1.697 122.071 120.570 -0.325 0.000 2.304 289 I HA 0.366 4.536 4.170 -0.001 0.000 0.291 289 I C 0.066 176.035 176.117 -0.248 0.000 1.018 289 I CA -0.178 60.919 61.300 -0.340 0.000 1.260 289 I CB -0.141 37.804 38.000 -0.091 0.000 1.390 289 I HN 0.138 nan 8.210 nan 0.000 0.475 290 Y N 4.744 125.076 120.300 0.054 0.000 2.624 290 Y HA 0.607 5.157 4.550 0.000 0.000 0.334 290 Y C -3.064 172.918 175.900 0.137 0.000 1.155 290 Y CA -3.428 54.732 58.100 0.101 0.000 1.046 290 Y CB 0.129 38.621 38.460 0.054 0.000 1.316 290 Y HN 0.283 nan 8.280 nan 0.000 0.457 291 P HA 0.164 nan 4.420 nan 0.000 0.266 291 P C -1.216 176.347 177.300 0.439 0.000 1.195 291 P CA 0.245 63.558 63.100 0.355 0.000 0.768 291 P CB 0.474 32.389 31.700 0.359 0.000 0.838 292 Q N 0.875 120.808 119.800 0.222 0.000 2.315 292 Q HA 0.501 4.840 4.340 -0.001 0.000 0.273 292 Q C 0.660 176.726 176.000 0.109 0.000 1.053 292 Q CA -0.767 55.169 55.803 0.221 0.000 0.817 292 Q CB 2.204 31.036 28.738 0.156 0.000 1.326 292 Q HN 0.352 nan 8.270 nan 0.000 0.423 293 A N 2.993 125.891 122.820 0.131 0.000 1.873 293 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 293 A C 1.799 179.415 177.584 0.053 0.000 1.193 293 A CA 2.317 54.407 52.037 0.089 0.000 0.629 293 A CB -0.995 18.066 19.000 0.101 0.000 0.826 293 A HN 0.885 nan 8.150 nan 0.000 0.447 294 I N -2.724 117.874 120.570 0.047 0.000 2.335 294 I HA -0.234 3.936 4.170 -0.001 0.000 0.251 294 I C 1.556 177.667 176.117 -0.011 0.000 1.129 294 I CA 2.221 63.534 61.300 0.022 0.000 1.402 294 I CB -0.598 37.416 38.000 0.023 0.000 1.069 294 I HN 0.130 nan 8.210 nan 0.000 0.424 295 N N 1.771 120.445 118.700 -0.043 0.000 2.376 295 N HA 0.076 4.816 4.740 -0.001 0.000 0.177 295 N C 1.956 177.366 175.510 -0.166 0.000 1.024 295 N CA 1.403 54.384 53.050 -0.116 0.000 0.893 295 N CB -0.113 38.269 38.487 -0.174 0.000 0.980 295 N HN 0.545 nan 8.380 nan 0.000 0.439 296 A N 0.613 123.361 122.820 -0.121 0.000 2.014 296 A HA 0.061 4.380 4.320 -0.001 0.000 0.218 296 A C 0.894 178.524 177.584 0.077 0.000 1.163 296 A CA 0.136 52.158 52.037 -0.025 0.000 0.652 296 A CB -0.265 18.800 19.000 0.109 0.000 0.808 296 A HN 0.021 nan 8.150 nan 0.000 0.449 297 V N 0.381 120.320 119.914 0.041 0.000 2.557 297 V HA 0.354 4.473 4.120 -0.001 0.000 0.301 297 V C 1.628 177.745 176.094 0.038 0.000 1.026 297 V CA 1.366 63.694 62.300 0.047 0.000 1.137 297 V CB -0.105 31.737 31.823 0.033 0.000 0.917 297 V HN 1.130 nan 8.190 nan 0.000 0.484 298 G N 3.681 112.506 108.800 0.042 0.000 2.175 298 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.244 298 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.244 298 G C 0.351 175.262 174.900 0.018 0.000 0.982 298 G CA 0.257 45.370 45.100 0.021 0.000 0.641 298 G HN 1.052 nan 8.290 nan 0.000 0.527 299 S N -0.880 114.860 115.700 0.066 0.000 2.565 299 S HA 0.668 5.137 4.470 -0.001 0.000 0.290 299 S C 1.435 176.049 174.600 0.022 0.000 1.150 299 S CA -0.259 57.987 58.200 0.078 0.000 1.058 299 S CB 1.249 64.614 63.200 0.276 0.000 1.032 299 S HN 0.338 nan 8.310 nan 0.000 0.510 300 R N 1.410 121.832 120.500 -0.131 0.000 2.240 300 R HA 0.112 4.451 4.340 -0.001 0.000 0.203 300 R C -0.116 176.139 176.300 -0.076 0.000 1.011 300 R CA 0.340 56.294 56.100 -0.243 0.000 1.007 300 R CB -0.008 29.781 30.300 -0.851 0.000 0.911 300 R HN 0.610 nan 8.270 nan 0.000 0.468 301 D N 0.314 120.629 120.400 -0.142 0.000 2.371 301 D HA 0.073 4.712 4.640 -0.001 0.000 0.242 301 D C -0.209 175.820 176.300 -0.451 0.000 1.218 301 D CA 0.676 54.469 54.000 -0.345 0.000 0.945 301 D CB 1.108 41.535 40.800 -0.622 0.000 1.137 301 D HN -0.156 nan 8.370 nan 0.000 0.464 302 T N 1.203 115.448 114.554 -0.514 0.000 2.809 302 T HA 0.427 4.777 4.350 -0.001 0.000 0.284 302 T C -0.584 173.865 174.700 -0.419 0.000 0.992 302 T CA -0.459 61.457 62.100 -0.307 0.000 0.957 302 T CB 0.220 69.038 68.868 -0.083 0.000 0.942 302 T HN 0.054 nan 8.240 nan 0.000 0.439 303 F N 2.179 122.153 119.950 0.040 0.000 2.443 303 F HA 0.680 5.206 4.527 -0.002 0.000 0.335 303 F C -0.022 175.810 175.800 0.054 0.000 1.104 303 F CA -0.971 57.062 58.000 0.055 0.000 1.013 303 F CB 1.591 40.627 39.000 0.061 0.000 1.136 303 F HN 0.159 nan 8.300 nan 0.000 0.470 304 V N 2.221 122.282 119.914 0.244 0.000 2.569 304 V HA 0.903 5.022 4.120 -0.001 0.000 0.301 304 V C -0.062 176.164 176.094 0.221 0.000 1.044 304 V CA -0.514 61.896 62.300 0.183 0.000 0.874 304 V CB 1.074 32.964 31.823 0.112 0.000 1.002 304 V HN 1.000 nan 8.190 nan 0.000 0.424 305 G N 2.421 111.380 108.800 0.266 0.000 2.976 305 G HA2 0.542 4.502 3.960 -0.001 0.000 0.276 305 G HA3 0.542 4.502 3.960 -0.001 0.000 0.276 305 G C -0.247 174.808 174.900 0.259 0.000 1.207 305 G CA -0.789 44.469 45.100 0.263 0.000 0.803 305 G HN 0.386 nan 8.290 nan 0.000 0.572 306 R N -0.811 119.822 120.500 0.221 0.000 3.569 306 R HA -0.172 4.167 4.340 -0.001 0.000 0.260 306 R C 0.241 176.625 176.300 0.139 0.000 1.078 306 R CA 0.422 56.604 56.100 0.138 0.000 0.716 306 R CB -2.266 28.075 30.300 0.069 0.000 1.088 306 R HN 0.507 nan 8.270 nan 0.000 0.473 307 I N 2.217 122.866 120.570 0.132 0.000 2.533 307 I HA 0.053 4.222 4.170 -0.001 0.000 0.284 307 I C 1.188 177.354 176.117 0.082 0.000 1.109 307 I CA 0.473 61.836 61.300 0.105 0.000 1.412 307 I CB 0.358 38.405 38.000 0.079 0.000 1.396 307 I HN 0.129 nan 8.210 nan 0.000 0.543 308 R N 5.570 126.125 120.500 0.092 0.000 2.634 308 R HA 0.354 4.693 4.340 -0.001 0.000 0.263 308 R C -1.543 174.822 176.300 0.107 0.000 1.060 308 R CA -1.193 54.956 56.100 0.083 0.000 0.898 308 R CB 1.221 31.572 30.300 0.086 0.000 1.253 308 R HN 0.537 nan 8.270 nan 0.000 0.461 309 K N 1.420 121.860 120.400 0.066 0.000 2.295 309 K HA 0.094 4.414 4.320 -0.001 0.000 0.270 309 K C -0.615 176.085 176.600 0.166 0.000 1.011 309 K CA -0.291 56.035 56.287 0.065 0.000 0.953 309 K CB 0.773 33.280 32.500 0.013 0.000 0.956 309 K HN 0.604 nan 8.250 nan 0.000 0.477 310 D N 1.622 122.142 120.400 0.201 0.000 2.400 310 D HA -0.040 4.599 4.640 -0.001 0.000 0.238 310 D C 0.894 177.288 176.300 0.157 0.000 1.157 310 D CA -0.122 54.053 54.000 0.292 0.000 0.889 310 D CB 0.626 41.609 40.800 0.305 0.000 1.199 310 D HN 0.570 nan 8.370 nan 0.000 0.436 311 L N 1.699 122.999 121.223 0.128 0.000 2.376 311 L HA -0.006 4.334 4.340 -0.001 0.000 0.219 311 L C 0.872 177.773 176.870 0.051 0.000 1.133 311 L CA 0.878 55.756 54.840 0.064 0.000 0.816 311 L CB -0.181 41.899 42.059 0.034 0.000 0.933 311 L HN 0.548 nan 8.230 nan 0.000 0.449 312 D N -0.970 119.468 120.400 0.063 0.000 2.559 312 D HA 0.124 4.763 4.640 -0.001 0.000 0.296 312 D C 0.767 177.099 176.300 0.053 0.000 1.118 312 D CA 0.178 54.206 54.000 0.046 0.000 0.967 312 D CB 0.469 41.290 40.800 0.035 0.000 1.607 312 D HN 0.075 nan 8.370 nan 0.000 0.493 313 A N 2.028 124.896 122.820 0.080 0.000 2.444 313 A HA 0.079 4.398 4.320 -0.001 0.000 0.273 313 A C 1.146 178.764 177.584 0.057 0.000 1.136 313 A CA 0.113 52.200 52.037 0.084 0.000 0.799 313 A CB 0.559 19.652 19.000 0.155 0.000 1.081 313 A HN 0.143 nan 8.150 nan 0.000 0.509 314 E N 2.311 122.528 120.200 0.029 0.000 2.204 314 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 314 E C 1.117 177.702 176.600 -0.024 0.000 0.990 314 E CA 1.679 58.081 56.400 0.004 0.000 0.821 314 E CB 0.010 29.712 29.700 0.002 0.000 0.750 314 E HN 0.754 nan 8.360 nan 0.000 0.477 315 K N -0.438 119.945 120.400 -0.027 0.000 2.358 315 K HA 0.192 4.512 4.320 -0.001 0.000 0.200 315 K C 0.374 176.898 176.600 -0.126 0.000 1.030 315 K CA 0.108 56.351 56.287 -0.074 0.000 1.097 315 K CB 1.339 33.807 32.500 -0.054 0.000 0.862 315 K HN 0.023 nan 8.250 nan 0.000 0.534 316 G N 1.254 110.006 108.800 -0.079 0.000 2.444 316 G HA2 0.513 4.472 3.960 -0.001 0.000 0.268 316 G HA3 0.513 4.472 3.960 -0.001 0.000 0.268 316 G C -0.513 174.278 174.900 -0.180 0.000 1.203 316 G CA -0.293 44.702 45.100 -0.174 0.000 0.835 316 G HN 0.062 nan 8.290 nan 0.000 0.543 317 I N 1.170 121.506 120.570 -0.391 0.000 2.692 317 I HA 0.261 4.430 4.170 -0.001 0.000 0.293 317 I C -0.833 175.130 176.117 -0.257 0.000 1.200 317 I CA -0.880 60.288 61.300 -0.219 0.000 1.036 317 I CB 2.504 40.388 38.000 -0.194 0.000 1.258 317 I HN 0.446 nan 8.210 nan 0.000 0.421 318 H N 6.785 125.926 119.070 0.119 0.000 2.533 318 H HA 0.789 5.345 4.556 -0.001 0.000 0.343 318 H C -0.543 174.857 175.328 0.120 0.000 1.160 318 H CA -0.523 55.628 56.048 0.172 0.000 1.218 318 H CB 2.314 32.185 29.762 0.182 0.000 1.566 318 H HN 0.573 nan 8.280 nan 0.000 0.522 319 M N 0.489 120.255 119.600 0.277 0.000 2.833 319 M HA 0.311 4.790 4.480 -0.001 0.000 0.270 319 M C -2.109 174.392 176.300 0.335 0.000 1.209 319 M CA -0.932 54.514 55.300 0.244 0.000 0.826 319 M CB 3.487 36.179 32.600 0.153 0.000 1.657 319 M HN 0.600 nan 8.290 nan 0.000 0.492 320 W N 2.568 123.906 121.300 0.064 0.000 2.600 320 W HA 0.722 5.381 4.660 -0.002 0.000 0.325 320 W C -2.576 173.985 176.519 0.071 0.000 1.034 320 W CA -0.685 56.684 57.345 0.039 0.000 1.226 320 W CB 1.917 31.372 29.460 -0.007 0.000 1.379 320 W HN 0.602 nan 8.180 nan 0.000 0.466 321 V N 6.578 126.251 119.914 -0.401 0.000 2.577 321 V HA 0.513 4.632 4.120 -0.001 0.000 0.303 321 V C -0.517 175.352 176.094 -0.374 0.000 1.042 321 V CA -0.785 61.370 62.300 -0.241 0.000 0.872 321 V CB 1.551 33.308 31.823 -0.109 0.000 0.998 321 V HN 0.311 nan 8.190 nan 0.000 0.423 322 V N 2.928 122.752 119.914 -0.151 0.000 2.760 322 V HA 0.838 4.957 4.120 -0.001 0.000 0.309 322 V C -0.325 175.837 176.094 0.113 0.000 1.077 322 V CA -0.275 61.984 62.300 -0.069 0.000 0.910 322 V CB 2.163 33.972 31.823 -0.022 0.000 1.008 322 V HN 0.895 nan 8.190 nan 0.000 0.424 323 S N 1.338 117.098 115.700 0.100 0.000 2.565 323 S HA 0.347 4.817 4.470 -0.001 0.000 0.269 323 S C -1.663 173.002 174.600 0.109 0.000 1.153 323 S CA -0.615 57.666 58.200 0.135 0.000 0.835 323 S CB 1.865 65.105 63.200 0.067 0.000 1.122 323 S HN 0.912 nan 8.310 nan 0.000 0.462 324 D N 2.286 122.757 120.400 0.118 0.000 2.382 324 D HA 0.053 4.692 4.640 -0.001 0.000 0.259 324 D C 1.357 177.677 176.300 0.033 0.000 1.224 324 D CA 0.074 54.127 54.000 0.088 0.000 0.894 324 D CB 0.550 41.404 40.800 0.091 0.000 1.127 324 D HN 0.667 nan 8.370 nan 0.000 0.487 325 N N 4.440 123.136 118.700 -0.007 0.000 2.309 325 N HA -0.161 4.578 4.740 -0.001 0.000 0.182 325 N C 1.579 177.037 175.510 -0.085 0.000 1.018 325 N CA 0.650 53.593 53.050 -0.178 0.000 0.876 325 N CB -0.113 38.150 38.487 -0.374 0.000 0.972 325 N HN 0.479 nan 8.380 nan 0.000 0.434 326 L N -0.106 121.117 121.223 0.000 0.000 2.567 326 L HA 0.231 4.571 4.340 -0.001 0.000 0.225 326 L C 1.852 178.757 176.870 0.059 0.000 1.119 326 L CA -0.014 54.841 54.840 0.025 0.000 0.871 326 L CB 0.011 42.092 42.059 0.037 0.000 1.036 326 L HN 0.070 nan 8.230 nan 0.000 0.459 327 L N -0.666 120.605 121.223 0.080 0.000 2.597 327 L HA 0.086 4.425 4.340 -0.001 0.000 0.188 327 L C 2.188 179.190 176.870 0.219 0.000 1.333 327 L CA 0.061 54.994 54.840 0.155 0.000 1.543 327 L CB -0.495 41.640 42.059 0.127 0.000 1.504 327 L HN -0.086 nan 8.230 nan 0.000 0.813 328 K N 1.054 121.602 120.400 0.247 0.000 2.211 328 K HA -0.110 4.210 4.320 -0.001 0.000 0.204 328 K C 1.537 178.174 176.600 0.062 0.000 1.047 328 K CA 1.481 57.916 56.287 0.247 0.000 0.935 328 K CB -0.705 31.927 32.500 0.220 0.000 0.728 328 K HN 0.451 nan 8.250 nan 0.000 0.452 329 G N -1.902 106.906 108.800 0.013 0.000 2.813 329 G HA2 0.267 4.226 3.960 -0.001 0.000 0.209 329 G HA3 0.267 4.226 3.960 -0.001 0.000 0.209 329 G C 0.777 175.646 174.900 -0.052 0.000 1.150 329 G CA 0.598 45.660 45.100 -0.064 0.000 0.785 329 G HN 0.459 nan 8.290 nan 0.000 0.535 330 A N -0.436 122.379 122.820 -0.008 0.000 1.632 330 A HA 0.695 5.014 4.320 -0.001 0.000 0.140 330 A C 2.071 179.668 177.584 0.022 0.000 1.521 330 A CA 1.199 53.236 52.037 -0.000 0.000 1.881 330 A CB -0.955 18.049 19.000 0.006 0.000 1.797 330 A HN 0.622 nan 8.150 nan 0.000 1.234 331 A N -0.936 121.922 122.820 0.064 0.000 1.897 331 A HA -0.025 4.294 4.320 -0.001 0.000 0.215 331 A C 2.078 179.750 177.584 0.146 0.000 1.181 331 A CA 1.593 53.684 52.037 0.091 0.000 0.620 331 A CB -0.996 18.064 19.000 0.101 0.000 0.821 331 A HN 0.964 nan 8.150 nan 0.000 0.443 332 W N 0.993 122.296 121.300 0.005 0.000 2.381 332 W HA -0.220 4.440 4.660 0.000 0.000 0.301 332 W C 1.765 178.282 176.519 -0.002 0.000 1.205 332 W CA 1.670 59.017 57.345 0.004 0.000 1.285 332 W CB -0.304 29.156 29.460 0.000 0.000 1.133 332 W HN 0.472 nan 8.180 nan 0.000 0.521 333 N N 0.570 119.075 118.700 -0.326 0.000 2.069 333 N HA -0.197 4.543 4.740 -0.001 0.000 0.191 333 N C 1.907 177.205 175.510 -0.353 0.000 1.031 333 N CA 2.868 55.648 53.050 -0.449 0.000 0.852 333 N CB -0.609 37.746 38.487 -0.220 0.000 1.018 333 N HN -0.042 nan 8.380 nan 0.000 0.423 334 S N -0.899 114.694 115.700 -0.178 0.000 2.356 334 S HA -0.082 4.387 4.470 -0.001 0.000 0.223 334 S C 2.030 176.558 174.600 -0.121 0.000 1.032 334 S CA 1.109 59.243 58.200 -0.110 0.000 1.005 334 S CB -0.345 62.842 63.200 -0.022 0.000 0.867 334 S HN 0.181 nan 8.310 nan 0.000 0.449 335 V N 1.695 121.552 119.914 -0.094 0.000 2.453 335 V HA -0.155 3.964 4.120 -0.001 0.000 0.247 335 V C 2.518 178.504 176.094 -0.181 0.000 1.048 335 V CA 1.599 63.878 62.300 -0.034 0.000 1.049 335 V CB -0.618 31.300 31.823 0.158 0.000 0.672 335 V HN 0.487 nan 8.190 nan 0.000 0.457 336 Q N -0.365 119.087 119.800 -0.580 0.000 2.167 336 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 336 Q C 2.227 178.002 176.000 -0.374 0.000 0.970 336 Q CA 1.649 56.998 55.803 -0.757 0.000 0.855 336 Q CB -0.105 27.701 28.738 -1.555 0.000 0.911 336 Q HN 0.627 nan 8.270 nan 0.000 0.438 337 I N 0.400 120.783 120.570 -0.311 0.000 2.179 337 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 337 I C 2.382 178.411 176.117 -0.146 0.000 1.088 337 I CA 1.120 62.298 61.300 -0.203 0.000 1.357 337 I CB -0.327 37.572 38.000 -0.169 0.000 1.051 337 I HN 0.239 nan 8.210 nan 0.000 0.409 338 A N 0.217 122.964 122.820 -0.122 0.000 1.933 338 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 338 A C 2.192 179.744 177.584 -0.053 0.000 1.175 338 A CA 1.727 53.708 52.037 -0.093 0.000 0.628 338 A CB -0.593 18.361 19.000 -0.077 0.000 0.814 338 A HN 0.468 nan 8.150 nan 0.000 0.444 339 E N -0.863 119.324 120.200 -0.023 0.000 2.106 339 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 339 E C 2.009 178.638 176.600 0.050 0.000 0.984 339 E CA 1.535 57.971 56.400 0.061 0.000 0.806 339 E CB -0.317 29.433 29.700 0.084 0.000 0.750 339 E HN 0.598 nan 8.360 nan 0.000 0.458 340 T N 1.600 116.133 114.554 -0.034 0.000 2.821 340 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 340 T C 1.979 176.641 174.700 -0.063 0.000 1.046 340 T CA 0.684 62.751 62.100 -0.056 0.000 1.139 340 T CB -0.127 68.678 68.868 -0.104 0.000 0.871 340 T HN 0.064 nan 8.240 nan 0.000 0.454 341 L N 0.206 121.382 121.223 -0.077 0.000 2.046 341 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 341 L C 2.582 179.442 176.870 -0.017 0.000 1.077 341 L CA 1.549 56.329 54.840 -0.099 0.000 0.747 341 L CB -0.531 41.447 42.059 -0.134 0.000 0.896 341 L HN 0.335 nan 8.230 nan 0.000 0.432 342 H N 0.182 119.224 119.070 -0.046 0.000 2.326 342 H HA -0.171 4.384 4.556 -0.001 0.000 0.301 342 H C 2.123 177.485 175.328 0.057 0.000 1.081 342 H CA 1.857 57.937 56.048 0.055 0.000 1.334 342 H CB 0.048 29.885 29.762 0.126 0.000 1.385 342 H HN 0.249 nan 8.280 nan 0.000 0.504 343 E N 0.029 120.150 120.200 -0.131 0.000 2.114 343 E HA -0.212 4.137 4.350 -0.001 0.000 0.199 343 E C 1.630 178.147 176.600 -0.139 0.000 1.008 343 E CA 1.448 57.754 56.400 -0.156 0.000 0.810 343 E CB 0.017 29.684 29.700 -0.055 0.000 0.739 343 E HN 0.490 nan 8.360 nan 0.000 0.456 344 R N -0.966 119.475 120.500 -0.099 0.000 2.388 344 R HA 0.136 4.475 4.340 -0.001 0.000 0.247 344 R C 0.709 176.974 176.300 -0.058 0.000 0.931 344 R CA 0.406 56.461 56.100 -0.074 0.000 1.082 344 R CB 0.762 31.019 30.300 -0.072 0.000 1.135 344 R HN 0.186 nan 8.270 nan 0.000 0.525 345 G N 1.454 110.217 108.800 -0.061 0.000 2.305 345 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.287 345 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.287 345 G C 0.417 175.333 174.900 0.026 0.000 1.036 345 G CA 0.146 45.243 45.100 -0.005 0.000 0.887 345 G HN 0.361 nan 8.290 nan 0.000 0.505 346 L N -0.752 120.473 121.223 0.002 0.000 2.640 346 L HA 0.205 4.544 4.340 -0.001 0.000 0.230 346 L C 1.033 177.950 176.870 0.079 0.000 1.123 346 L CA -0.154 54.685 54.840 -0.002 0.000 0.900 346 L CB 0.710 42.646 42.059 -0.206 0.000 1.146 346 L HN 0.127 nan 8.230 nan 0.000 0.484 347 V N 3.609 123.575 119.914 0.086 0.000 2.313 347 V HA 0.249 4.369 4.120 -0.001 0.000 0.252 347 V C 0.204 176.388 176.094 0.149 0.000 1.112 347 V CA -0.158 62.197 62.300 0.091 0.000 0.984 347 V CB -0.525 31.286 31.823 -0.020 0.000 1.157 347 V HN 0.394 nan 8.190 nan 0.000 0.493 348 R N 4.249 124.832 120.500 0.139 0.000 2.692 348 R HA 0.549 4.889 4.340 -0.001 0.000 0.269 348 R C -3.538 172.797 176.300 0.059 0.000 1.030 348 R CA -1.937 54.227 56.100 0.106 0.000 0.882 348 R CB 0.751 31.111 30.300 0.099 0.000 1.250 348 R HN 0.217 nan 8.270 nan 0.000 0.465 349 P HA 0.152 nan 4.420 nan 0.000 0.266 349 P C -0.632 176.651 177.300 -0.029 0.000 1.195 349 P CA 0.147 63.251 63.100 0.006 0.000 0.768 349 P CB 0.431 32.142 31.700 0.018 0.000 0.838 350 T N 1.868 116.383 114.554 -0.065 0.000 2.799 350 T HA 0.379 4.728 4.350 -0.001 0.000 0.286 350 T C 1.299 175.962 174.700 -0.062 0.000 0.973 350 T CA -0.087 61.958 62.100 -0.092 0.000 1.035 350 T CB 1.429 70.214 68.868 -0.140 0.000 0.932 350 T HN 0.363 nan 8.240 nan 0.000 0.469 351 A N 2.951 125.737 122.820 -0.056 0.000 1.855 351 A HA 0.082 4.401 4.320 -0.001 0.000 0.213 351 A C 1.021 178.571 177.584 -0.057 0.000 1.195 351 A CA 0.633 52.644 52.037 -0.043 0.000 0.610 351 A CB -0.201 18.779 19.000 -0.034 0.000 0.837 351 A HN 0.773 nan 8.150 nan 0.000 0.444 352 E N 0.241 120.395 120.200 -0.077 0.000 2.194 352 E HA 0.362 4.712 4.350 -0.001 0.000 0.284 352 E C -1.223 175.295 176.600 -0.136 0.000 1.035 352 E CA -0.581 55.760 56.400 -0.097 0.000 0.836 352 E CB 0.540 30.178 29.700 -0.103 0.000 1.070 352 E HN 0.286 nan 8.360 nan 0.000 0.401 353 L N 5.746 126.891 121.223 -0.130 0.000 2.313 353 L HA 0.168 4.507 4.340 -0.001 0.000 0.282 353 L C 0.115 176.828 176.870 -0.263 0.000 1.092 353 L CA 0.392 55.136 54.840 -0.160 0.000 0.831 353 L CB 0.597 42.595 42.059 -0.102 0.000 1.159 353 L HN 0.508 nan 8.230 nan 0.000 0.442 354 K N 5.263 125.356 120.400 -0.512 0.000 2.413 354 K HA 0.247 4.566 4.320 -0.001 0.000 0.204 354 K C -0.990 175.082 176.600 -0.880 0.000 1.041 354 K CA 0.048 55.897 56.287 -0.729 0.000 1.082 354 K CB 0.439 32.380 32.500 -0.931 0.000 0.871 354 K HN 0.339 nan 8.250 nan 0.000 0.535 355 F N 1.482 121.383 119.950 -0.082 0.000 2.540 355 F HA 0.338 4.865 4.527 -0.001 0.000 0.317 355 F C 0.495 176.269 175.800 -0.044 0.000 1.104 355 F CA -1.293 56.684 58.000 -0.038 0.000 0.913 355 F CB 1.311 40.251 39.000 -0.101 0.000 1.170 355 F HN -0.201 nan 8.300 nan 0.000 0.450 356 E N 2.519 122.832 120.200 0.188 0.000 2.392 356 E HA 0.258 4.607 4.350 -0.001 0.000 0.264 356 E C -0.853 175.752 176.600 0.008 0.000 1.024 356 E CA -0.220 56.224 56.400 0.073 0.000 0.903 356 E CB 0.776 30.531 29.700 0.092 0.000 0.963 356 E HN 0.464 nan 8.360 nan 0.000 0.432 357 L N 4.547 125.713 121.223 -0.094 0.000 2.265 357 L HA 0.259 4.598 4.340 -0.001 0.000 0.288 357 L C 0.657 177.518 176.870 -0.015 0.000 1.058 357 L CA -0.465 54.231 54.840 -0.239 0.000 0.809 357 L CB 0.466 42.306 42.059 -0.366 0.000 1.179 357 L HN 0.313 nan 8.230 nan 0.000 0.429 358 K N 0.000 120.449 120.400 0.081 0.000 2.780 358 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 358 K CA 0.000 56.343 56.287 0.093 0.000 0.838 358 K CB 0.000 32.519 32.500 0.032 0.000 1.064 358 K HN 0.000 nan 8.250 nan 0.000 0.543