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 1xwj_1_A DATA FIRST_RESID -1 DATA SEQUENCE MMPVFHTRTI ESILEPVAQQ ISHLVIMHEE GEVDGKAIPD LTAPVSAVQA DATA SEQUENCE AVSNLVRVGK ETVQTTEDQI LKRDMPPAFI KVENACTKLV RAAQMLQADP DATA SEQUENCE YSVPARDYLI DGSRGILSGT SDLLLTFDEA EVRKIIRVCK GILEYLTVAE DATA SEQUENCE VVETMEDLVT YTKNLGPGMT KMAKMIDERQ QELTHQEHRV MLVNSMNTVK DATA SEQUENCE ELLPVLISAM KIFVTTKNTK SQGIEEALKN RNFTVEKMSA EINEIIRVLQ DATA SEQUENCE LTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.188 176.300 -0.187 0.000 1.140 -1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 -1 M CB 0.000 32.384 32.600 -0.359 0.000 1.302 0 M N 2.025 121.541 119.600 -0.140 0.000 2.115 0 M HA 0.202 4.683 4.480 0.001 0.000 0.261 0 M C -0.880 175.324 176.300 -0.160 0.000 1.079 0 M CA 1.535 56.767 55.300 -0.113 0.000 1.143 0 M CB -0.188 32.375 32.600 -0.061 0.000 1.332 0 M HN 0.808 nan 8.290 nan 0.000 0.421 1 P HA 0.101 nan 4.420 nan 0.000 0.269 1 P C -0.685 176.460 177.300 -0.258 0.000 1.215 1 P CA -0.066 62.951 63.100 -0.139 0.000 0.780 1 P CB 0.703 32.358 31.700 -0.075 0.000 0.898 2 V N 2.870 122.694 119.914 -0.151 0.000 2.901 2 V HA -0.071 4.050 4.120 0.001 0.000 0.307 2 V C 0.882 176.900 176.094 -0.128 0.000 1.084 2 V CA 0.356 62.556 62.300 -0.166 0.000 1.184 2 V CB -0.709 31.025 31.823 -0.149 0.000 0.941 2 V HN 0.370 nan 8.190 nan 0.000 0.493 3 F N 3.084 123.083 119.950 0.082 0.000 2.484 3 F HA 0.156 4.684 4.527 0.001 0.000 0.360 3 F C 1.450 177.366 175.800 0.194 0.000 1.101 3 F CA 0.232 58.309 58.000 0.128 0.000 1.251 3 F CB 0.307 39.360 39.000 0.089 0.000 1.132 3 F HN 0.604 nan 8.300 nan 0.000 0.570 4 H N 0.579 119.843 119.070 0.323 0.000 2.394 4 H HA -0.145 4.412 4.556 0.002 0.000 0.297 4 H C 0.881 176.343 175.328 0.224 0.000 1.113 4 H CA 1.762 57.963 56.048 0.254 0.000 1.277 4 H CB 0.044 29.917 29.762 0.185 0.000 1.370 4 H HN 0.650 nan 8.280 nan 0.000 0.506 5 T N -4.134 110.538 114.554 0.198 0.000 2.865 5 T HA 0.413 4.764 4.350 0.001 0.000 0.294 5 T C 0.911 175.669 174.700 0.096 0.000 1.119 5 T CA -0.905 61.249 62.100 0.091 0.000 1.007 5 T CB 1.948 70.869 68.868 0.088 0.000 1.225 5 T HN 0.106 nan 8.240 nan 0.000 0.515 6 R N -0.136 120.398 120.500 0.058 0.000 2.115 6 R HA 0.036 4.377 4.340 0.001 0.000 0.230 6 R C 2.345 178.666 176.300 0.034 0.000 1.111 6 R CA 1.826 57.952 56.100 0.044 0.000 0.976 6 R CB -0.716 29.601 30.300 0.028 0.000 0.870 6 R HN 0.739 nan 8.270 nan 0.000 0.445 7 T N 0.798 115.375 114.554 0.039 0.000 2.770 7 T HA -0.014 4.337 4.350 0.001 0.000 0.263 7 T C 1.812 176.509 174.700 -0.005 0.000 1.039 7 T CA 0.997 63.112 62.100 0.024 0.000 1.142 7 T CB -0.054 68.842 68.868 0.047 0.000 0.868 7 T HN 0.113 nan 8.240 nan 0.000 0.435 8 I N 1.054 121.630 120.570 0.011 0.000 2.226 8 I HA -0.157 4.014 4.170 0.001 0.000 0.245 8 I C 2.767 178.754 176.117 -0.216 0.000 1.100 8 I CA 1.370 62.626 61.300 -0.073 0.000 1.374 8 I CB -0.402 37.609 38.000 0.018 0.000 1.057 8 I HN 0.363 nan 8.210 nan 0.000 0.413 9 E N 0.828 120.990 120.200 -0.064 0.000 2.070 9 E HA -0.306 4.045 4.350 0.001 0.000 0.197 9 E C 2.265 178.817 176.600 -0.080 0.000 1.004 9 E CA 1.899 58.287 56.400 -0.020 0.000 0.805 9 E CB -0.076 29.703 29.700 0.132 0.000 0.744 9 E HN 0.340 nan 8.360 nan 0.000 0.451 10 S N -0.271 115.399 115.700 -0.049 0.000 2.383 10 S HA -0.143 4.328 4.470 0.001 0.000 0.229 10 S C 1.951 176.507 174.600 -0.074 0.000 1.030 10 S CA 1.349 59.523 58.200 -0.042 0.000 1.002 10 S CB -0.280 62.906 63.200 -0.023 0.000 0.829 10 S HN 0.390 nan 8.310 nan 0.000 0.467 11 I N 0.196 120.697 120.570 -0.116 0.000 2.400 11 I HA -0.032 4.138 4.170 0.001 0.000 0.248 11 I C 1.854 177.870 176.117 -0.169 0.000 1.109 11 I CA 0.527 61.754 61.300 -0.122 0.000 1.425 11 I CB -0.108 37.823 38.000 -0.117 0.000 1.094 11 I HN 0.299 nan 8.210 nan 0.000 0.425 12 L N 0.046 121.077 121.223 -0.321 0.000 2.200 12 L HA -0.013 4.328 4.340 0.001 0.000 0.200 12 L C 2.373 179.123 176.870 -0.199 0.000 1.072 12 L CA 1.361 55.979 54.840 -0.370 0.000 0.787 12 L CB -1.381 40.200 42.059 -0.796 0.000 0.957 12 L HN 0.098 nan 8.230 nan 0.000 0.459 13 E N 0.764 120.863 120.200 -0.169 0.000 2.149 13 E HA -0.235 4.116 4.350 0.001 0.000 0.215 13 E C -0.709 175.944 176.600 0.088 0.000 1.055 13 E CA 2.497 58.980 56.400 0.137 0.000 0.870 13 E CB -1.261 28.530 29.700 0.152 0.000 0.764 13 E HN 0.299 nan 8.360 nan 0.000 0.463 14 P HA -0.119 nan 4.420 nan 0.000 0.216 14 P C 1.487 178.807 177.300 0.033 0.000 1.153 14 P CA 1.507 64.623 63.100 0.026 0.000 0.848 14 P CB -0.043 31.660 31.700 0.006 0.000 0.787 15 V N 0.445 120.371 119.914 0.020 0.000 2.548 15 V HA -0.103 4.018 4.120 0.001 0.000 0.249 15 V C 2.870 178.997 176.094 0.056 0.000 1.055 15 V CA 1.715 64.031 62.300 0.027 0.000 1.065 15 V CB -1.756 30.071 31.823 0.007 0.000 0.681 15 V HN 0.084 nan 8.190 nan 0.000 0.462 16 A N 0.242 123.113 122.820 0.085 0.000 1.930 16 A HA -0.255 4.066 4.320 0.001 0.000 0.217 16 A C 2.217 179.861 177.584 0.099 0.000 1.175 16 A CA 1.993 54.105 52.037 0.126 0.000 0.627 16 A CB -0.462 18.678 19.000 0.235 0.000 0.815 16 A HN 0.525 nan 8.150 nan 0.000 0.443 17 Q N 0.226 120.078 119.800 0.087 0.000 2.050 17 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 17 Q C 2.047 178.094 176.000 0.078 0.000 0.980 17 Q CA 2.372 58.215 55.803 0.067 0.000 0.840 17 Q CB -0.586 28.181 28.738 0.048 0.000 0.898 17 Q HN 0.741 nan 8.270 nan 0.000 0.424 18 Q N -0.227 119.621 119.800 0.079 0.000 2.061 18 Q HA -0.139 4.201 4.340 0.001 0.000 0.204 18 Q C 2.222 178.272 176.000 0.082 0.000 0.984 18 Q CA 1.703 57.561 55.803 0.092 0.000 0.846 18 Q CB -0.246 28.527 28.738 0.058 0.000 0.902 18 Q HN 0.476 nan 8.270 nan 0.000 0.421 19 I N 0.550 121.160 120.570 0.067 0.000 2.264 19 I HA -0.284 3.887 4.170 0.001 0.000 0.248 19 I C 2.227 178.384 176.117 0.067 0.000 1.111 19 I CA 0.873 62.208 61.300 0.059 0.000 1.382 19 I CB -0.254 37.782 38.000 0.061 0.000 1.060 19 I HN 0.127 nan 8.210 nan 0.000 0.418 20 S N -0.781 114.965 115.700 0.078 0.000 2.356 20 S HA -0.262 4.209 4.470 0.001 0.000 0.223 20 S C 1.954 176.620 174.600 0.109 0.000 1.032 20 S CA 1.255 59.500 58.200 0.074 0.000 1.005 20 S CB -0.548 62.686 63.200 0.057 0.000 0.867 20 S HN 0.553 nan 8.310 nan 0.000 0.449 21 H N 0.198 119.263 119.070 -0.007 0.000 2.353 21 H HA -0.069 4.488 4.556 0.001 0.000 0.300 21 H C 2.243 177.541 175.328 -0.050 0.000 1.090 21 H CA 1.278 57.310 56.048 -0.026 0.000 1.327 21 H CB -0.111 29.634 29.762 -0.029 0.000 1.383 21 H HN 0.216 nan 8.280 nan 0.000 0.508 22 L N 0.489 121.712 121.223 0.001 0.000 2.093 22 L HA -0.128 4.213 4.340 0.001 0.000 0.208 22 L C 2.263 179.115 176.870 -0.030 0.000 1.085 22 L CA 0.965 55.741 54.840 -0.107 0.000 0.755 22 L CB -0.420 41.608 42.059 -0.052 0.000 0.904 22 L HN 0.142 nan 8.230 nan 0.000 0.435 23 V N -0.180 119.753 119.914 0.031 0.000 2.237 23 V HA -0.315 3.806 4.120 0.001 0.000 0.245 23 V C 2.457 178.578 176.094 0.046 0.000 1.046 23 V CA 2.281 64.609 62.300 0.047 0.000 1.007 23 V CB -0.451 31.401 31.823 0.050 0.000 0.638 23 V HN 0.394 nan 8.190 nan 0.000 0.445 24 I N -0.943 119.661 120.570 0.057 0.000 2.208 24 I HA -0.341 3.830 4.170 0.001 0.000 0.245 24 I C 2.446 178.590 176.117 0.045 0.000 1.097 24 I CA 1.834 63.171 61.300 0.061 0.000 1.363 24 I CB -0.322 37.731 38.000 0.089 0.000 1.051 24 I HN 0.301 nan 8.210 nan 0.000 0.413 25 M N -0.479 119.122 119.600 0.002 0.000 2.334 25 M HA -0.198 4.283 4.480 0.001 0.000 0.265 25 M C 2.212 178.495 176.300 -0.029 0.000 1.085 25 M CA 1.968 57.209 55.300 -0.098 0.000 1.093 25 M CB -0.777 31.605 32.600 -0.363 0.000 1.237 25 M HN 0.201 nan 8.290 nan 0.000 0.457 26 H N -0.479 118.582 119.070 -0.015 0.000 2.775 26 H HA 0.007 4.564 4.556 0.002 0.000 0.312 26 H C 0.096 175.427 175.328 0.004 0.000 1.033 26 H CA -0.030 56.012 56.048 -0.010 0.000 1.267 26 H CB -0.097 29.653 29.762 -0.020 0.000 1.555 26 H HN 0.183 nan 8.280 nan 0.000 0.725 27 E N 1.211 121.514 120.200 0.170 0.000 2.299 27 E HA 0.155 4.506 4.350 0.001 0.000 0.272 27 E C 0.568 177.207 176.600 0.065 0.000 1.043 27 E CA 0.840 57.293 56.400 0.088 0.000 0.895 27 E CB 0.376 30.117 29.700 0.069 0.000 1.011 27 E HN 0.688 nan 8.360 nan 0.000 0.432 28 E N 0.258 120.488 120.200 0.050 0.000 3.435 28 E HA -0.111 4.240 4.350 0.001 0.000 0.312 28 E C 0.379 177.003 176.600 0.041 0.000 0.869 28 E CA 0.814 57.238 56.400 0.039 0.000 1.112 28 E CB -1.794 27.927 29.700 0.036 0.000 1.561 28 E HN 0.829 nan 8.360 nan 0.000 0.417 29 G N -0.991 107.838 108.800 0.049 0.000 2.766 29 G HA2 0.627 4.588 3.960 0.001 0.000 0.288 29 G HA3 0.627 4.588 3.960 0.001 0.000 0.288 29 G C -0.573 174.356 174.900 0.048 0.000 1.408 29 G CA 0.154 45.282 45.100 0.046 0.000 0.852 29 G HN 0.704 nan 8.290 nan 0.000 0.487 30 E N 0.005 120.230 120.200 0.043 0.000 2.491 30 E HA 0.413 4.764 4.350 0.001 0.000 0.250 30 E C 1.094 177.728 176.600 0.055 0.000 1.061 30 E CA 1.314 57.739 56.400 0.042 0.000 0.942 30 E CB -0.495 29.227 29.700 0.036 0.000 0.957 30 E HN 2.056 nan 8.360 nan 0.000 0.480 31 V N 2.077 122.025 119.914 0.056 0.000 3.912 31 V HA -0.100 4.021 4.120 0.001 0.000 0.553 31 V C 0.772 176.928 176.094 0.104 0.000 0.768 31 V CA 2.909 65.250 62.300 0.069 0.000 2.131 31 V CB -1.599 30.264 31.823 0.066 0.000 2.490 31 V HN 1.083 nan 8.190 nan 0.000 0.525 32 D N -2.198 118.271 120.400 0.116 0.000 2.425 32 D HA 0.565 5.206 4.640 0.001 0.000 0.724 32 D C 1.492 177.783 176.300 -0.016 0.000 0.518 32 D CA 1.327 55.425 54.000 0.164 0.000 1.232 32 D CB -0.751 40.096 40.800 0.079 0.000 1.282 32 D HN 2.700 nan 8.370 nan 0.000 0.336 33 G N 0.516 109.335 108.800 0.031 0.000 2.741 33 G HA2 0.500 4.461 3.960 0.001 0.000 0.336 33 G HA3 0.500 4.461 3.960 0.001 0.000 0.336 33 G C 0.089 175.056 174.900 0.112 0.000 1.022 33 G CA 0.102 45.236 45.100 0.056 0.000 1.193 33 G HN 0.315 nan 8.290 nan 0.000 0.455 34 K N 0.886 121.210 120.400 -0.127 0.000 2.788 34 K HA 0.564 4.884 4.320 0.001 0.000 0.190 34 K C 0.159 176.600 176.600 -0.266 0.000 1.143 34 K CA 0.325 56.588 56.287 -0.040 0.000 1.099 34 K CB 0.030 32.552 32.500 0.036 0.000 0.767 34 K HN 1.429 nan 8.250 nan 0.000 0.466 35 A N 0.098 122.431 122.820 -0.811 0.000 2.435 35 A HA 0.001 4.322 4.320 0.001 0.000 0.686 35 A C -0.913 176.478 177.584 -0.322 0.000 0.138 35 A CA 0.102 51.756 52.037 -0.639 0.000 0.024 35 A CB -1.095 17.756 19.000 -0.249 0.000 3.974 35 A HN 0.221 nan 8.150 nan 0.000 0.548 36 I N 3.237 123.661 120.570 -0.243 0.000 2.540 36 I HA 0.334 4.505 4.170 0.001 0.000 0.280 36 I C -1.763 174.311 176.117 -0.071 0.000 1.083 36 I CA -1.565 59.663 61.300 -0.120 0.000 1.080 36 I CB 1.888 39.814 38.000 -0.123 0.000 1.205 36 I HN 0.752 nan 8.210 nan 0.000 0.459 37 P HA -0.096 nan 4.420 nan 0.000 0.271 37 P C -0.470 176.820 177.300 -0.018 0.000 1.228 37 P CA -0.009 63.076 63.100 -0.025 0.000 0.797 37 P CB 0.703 32.393 31.700 -0.017 0.000 0.914 38 D N -0.066 120.327 120.400 -0.011 0.000 2.412 38 D HA 0.022 4.662 4.640 0.001 0.000 0.257 38 D C 0.884 177.181 176.300 -0.006 0.000 1.217 38 D CA 0.170 54.167 54.000 -0.006 0.000 0.897 38 D CB -0.152 40.646 40.800 -0.003 0.000 1.132 38 D HN 0.220 nan 8.370 nan 0.000 0.493 39 L N 3.061 124.281 121.223 -0.005 0.000 2.592 39 L HA 0.017 4.358 4.340 0.001 0.000 0.227 39 L C 2.089 178.955 176.870 -0.006 0.000 1.127 39 L CA 0.039 54.877 54.840 -0.004 0.000 0.884 39 L CB -0.177 41.881 42.059 -0.001 0.000 1.065 39 L HN 0.467 nan 8.230 nan 0.000 0.457 40 T N 0.657 115.208 114.554 -0.006 0.000 2.685 40 T HA -0.278 4.073 4.350 0.001 0.000 0.268 40 T C 2.068 176.763 174.700 -0.009 0.000 1.034 40 T CA 1.704 63.799 62.100 -0.007 0.000 1.149 40 T CB -0.098 68.767 68.868 -0.005 0.000 0.860 40 T HN 0.505 nan 8.240 nan 0.000 0.449 41 A N 2.421 125.236 122.820 -0.008 0.000 1.828 41 A HA -0.015 4.306 4.320 0.001 0.000 0.215 41 A C 0.543 178.121 177.584 -0.010 0.000 1.203 41 A CA 1.324 53.356 52.037 -0.009 0.000 0.614 41 A CB -1.633 17.363 19.000 -0.008 0.000 0.844 41 A HN 0.420 nan 8.150 nan 0.000 0.445 42 P HA -0.127 nan 4.420 nan 0.000 0.216 42 P C 1.583 178.876 177.300 -0.012 0.000 1.153 42 P CA 1.704 64.798 63.100 -0.010 0.000 0.858 42 P CB -0.324 31.371 31.700 -0.008 0.000 0.789 43 V N 0.496 120.402 119.914 -0.012 0.000 2.568 43 V HA -0.190 3.931 4.120 0.001 0.000 0.253 43 V C 2.671 178.754 176.094 -0.019 0.000 1.072 43 V CA 2.250 64.541 62.300 -0.016 0.000 1.084 43 V CB -1.338 30.475 31.823 -0.017 0.000 0.676 43 V HN 0.193 nan 8.190 nan 0.000 0.469 44 S N 0.076 115.766 115.700 -0.017 0.000 2.387 44 S HA -0.068 4.403 4.470 0.001 0.000 0.226 44 S C 2.215 176.804 174.600 -0.020 0.000 1.026 44 S CA 1.137 59.326 58.200 -0.019 0.000 0.972 44 S CB -0.321 62.870 63.200 -0.016 0.000 0.814 44 S HN 0.659 nan 8.310 nan 0.000 0.477 45 A N 1.235 124.044 122.820 -0.018 0.000 1.933 45 A HA -0.030 4.291 4.320 0.001 0.000 0.218 45 A C 2.303 179.875 177.584 -0.021 0.000 1.175 45 A CA 1.330 53.356 52.037 -0.019 0.000 0.628 45 A CB -0.846 18.145 19.000 -0.016 0.000 0.814 45 A HN 0.336 nan 8.150 nan 0.000 0.444 46 V N -0.259 119.643 119.914 -0.020 0.000 2.343 46 V HA -0.322 3.799 4.120 0.001 0.000 0.247 46 V C 2.689 178.768 176.094 -0.025 0.000 1.051 46 V CA 2.335 64.622 62.300 -0.021 0.000 1.036 46 V CB -0.802 31.010 31.823 -0.019 0.000 0.654 46 V HN 0.733 nan 8.190 nan 0.000 0.451 47 Q N -0.398 119.386 119.800 -0.026 0.000 2.045 47 Q HA -0.258 4.083 4.340 0.001 0.000 0.206 47 Q C 2.286 178.267 176.000 -0.031 0.000 0.991 47 Q CA 2.307 58.093 55.803 -0.029 0.000 0.851 47 Q CB -0.362 28.359 28.738 -0.028 0.000 0.911 47 Q HN 0.661 nan 8.270 nan 0.000 0.418 48 A N 0.744 123.546 122.820 -0.030 0.000 1.841 48 A HA -0.232 4.089 4.320 0.001 0.000 0.216 48 A C 2.323 179.885 177.584 -0.038 0.000 1.199 48 A CA 2.188 54.205 52.037 -0.033 0.000 0.621 48 A CB -1.523 17.459 19.000 -0.029 0.000 0.835 48 A HN 0.581 nan 8.150 nan 0.000 0.445 49 A N -0.763 122.036 122.820 -0.034 0.000 1.896 49 A HA -0.185 4.136 4.320 0.001 0.000 0.220 49 A C 2.266 179.824 177.584 -0.043 0.000 1.206 49 A CA 2.544 54.559 52.037 -0.038 0.000 0.647 49 A CB -1.379 17.602 19.000 -0.032 0.000 0.828 49 A HN 0.626 nan 8.150 nan 0.000 0.455 50 V N -0.325 119.566 119.914 -0.038 0.000 2.332 50 V HA -0.252 3.868 4.120 0.001 0.000 0.248 50 V C 2.826 178.885 176.094 -0.058 0.000 1.055 50 V CA 2.442 64.719 62.300 -0.038 0.000 1.038 50 V CB -0.905 30.903 31.823 -0.026 0.000 0.651 50 V HN 0.737 nan 8.190 nan 0.000 0.450 51 S N 0.149 115.815 115.700 -0.058 0.000 2.370 51 S HA -0.271 4.200 4.470 0.001 0.000 0.226 51 S C 1.815 176.360 174.600 -0.092 0.000 1.033 51 S CA 2.416 60.573 58.200 -0.072 0.000 1.011 51 S CB -0.518 62.648 63.200 -0.056 0.000 0.852 51 S HN 0.732 nan 8.310 nan 0.000 0.457 52 N N 0.483 119.136 118.700 -0.079 0.000 2.142 52 N HA -0.016 4.725 4.740 0.001 0.000 0.186 52 N C 1.632 177.076 175.510 -0.110 0.000 1.023 52 N CA 1.188 54.187 53.050 -0.086 0.000 0.852 52 N CB -0.303 38.144 38.487 -0.066 0.000 0.998 52 N HN 0.293 nan 8.380 nan 0.000 0.424 53 L N 0.500 121.662 121.223 -0.101 0.000 2.042 53 L HA -0.082 4.259 4.340 0.001 0.000 0.210 53 L C 1.675 178.432 176.870 -0.189 0.000 1.076 53 L CA 1.457 56.233 54.840 -0.107 0.000 0.749 53 L CB -0.463 41.558 42.059 -0.063 0.000 0.893 53 L HN 0.011 nan 8.230 nan 0.000 0.432 54 V N -0.197 119.569 119.914 -0.246 0.000 2.667 54 V HA -0.194 3.927 4.120 0.001 0.000 0.252 54 V C 2.735 178.524 176.094 -0.508 0.000 1.065 54 V CA 1.725 63.718 62.300 -0.512 0.000 1.083 54 V CB -0.756 30.845 31.823 -0.369 0.000 0.692 54 V HN 0.518 nan 8.190 nan 0.000 0.468 55 R N 0.003 120.335 120.500 -0.281 0.000 2.066 55 R HA -0.114 4.227 4.340 0.001 0.000 0.232 55 R C 2.235 178.423 176.300 -0.187 0.000 1.131 55 R CA 1.665 57.641 56.100 -0.206 0.000 0.955 55 R CB -0.289 29.933 30.300 -0.131 0.000 0.851 55 R HN 0.355 nan 8.270 nan 0.000 0.432 56 V N 0.489 120.305 119.914 -0.163 0.000 2.343 56 V HA -0.143 3.978 4.120 0.001 0.000 0.247 56 V C 2.406 178.435 176.094 -0.108 0.000 1.051 56 V CA 2.062 64.292 62.300 -0.117 0.000 1.036 56 V CB -0.884 30.877 31.823 -0.105 0.000 0.654 56 V HN 0.690 nan 8.190 nan 0.000 0.451 57 G N -0.327 108.375 108.800 -0.164 0.000 2.440 57 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 57 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 57 G C 1.666 176.606 174.900 0.068 0.000 1.154 57 G CA 0.845 45.938 45.100 -0.012 0.000 0.767 57 G HN 0.472 nan 8.290 nan 0.000 0.552 58 K N 0.246 120.498 120.400 -0.246 0.000 2.097 58 K HA -0.040 4.281 4.320 0.001 0.000 0.205 58 K C 2.424 179.042 176.600 0.029 0.000 1.050 58 K CA 1.155 57.415 56.287 -0.045 0.000 0.938 58 K CB -0.116 32.282 32.500 -0.170 0.000 0.718 58 K HN 0.392 nan 8.250 nan 0.000 0.442 59 E N 0.095 120.285 120.200 -0.016 0.000 2.077 59 E HA -0.136 4.214 4.350 0.001 0.000 0.193 59 E C 1.955 178.581 176.600 0.043 0.000 0.989 59 E CA 1.434 57.838 56.400 0.006 0.000 0.800 59 E CB -0.046 29.645 29.700 -0.014 0.000 0.746 59 E HN 0.269 nan 8.360 nan 0.000 0.452 60 T N 0.975 115.566 114.554 0.061 0.000 2.665 60 T HA -0.170 4.181 4.350 0.001 0.000 0.268 60 T C 2.105 176.875 174.700 0.117 0.000 1.035 60 T CA 1.297 63.457 62.100 0.100 0.000 1.151 60 T CB -0.344 68.602 68.868 0.129 0.000 0.862 60 T HN -0.018 nan 8.240 nan 0.000 0.438 61 V N 2.588 122.590 119.914 0.148 0.000 2.255 61 V HA -0.227 3.894 4.120 0.001 0.000 0.247 61 V C 2.435 178.580 176.094 0.085 0.000 1.051 61 V CA 2.197 64.576 62.300 0.132 0.000 1.018 61 V CB -0.868 31.067 31.823 0.186 0.000 0.641 61 V HN 0.717 nan 8.190 nan 0.000 0.445 62 Q N -1.054 118.789 119.800 0.073 0.000 2.329 62 Q HA 0.028 4.369 4.340 0.001 0.000 0.208 62 Q C 1.214 177.238 176.000 0.040 0.000 0.934 62 Q CA 1.060 56.892 55.803 0.049 0.000 0.951 62 Q CB 0.173 28.934 28.738 0.039 0.000 1.017 62 Q HN 0.493 nan 8.270 nan 0.000 0.490 63 T N -1.115 113.468 114.554 0.047 0.000 3.010 63 T HA 0.059 4.410 4.350 0.001 0.000 0.252 63 T C 0.478 175.203 174.700 0.043 0.000 0.963 63 T CA 0.353 62.477 62.100 0.041 0.000 0.952 63 T CB 0.729 69.622 68.868 0.043 0.000 1.182 63 T HN 0.344 nan 8.240 nan 0.000 0.495 64 T N 1.243 115.830 114.554 0.055 0.000 2.860 64 T HA 0.174 4.525 4.350 0.001 0.000 0.299 64 T C 0.954 175.673 174.700 0.031 0.000 1.045 64 T CA 0.052 62.182 62.100 0.049 0.000 1.071 64 T CB 1.147 70.054 68.868 0.065 0.000 0.985 64 T HN 0.228 nan 8.240 nan 0.000 0.537 65 E N 0.594 120.806 120.200 0.020 0.000 2.364 65 E HA 0.030 4.380 4.350 0.001 0.000 0.196 65 E C 0.154 176.757 176.600 0.005 0.000 0.990 65 E CA -0.186 56.221 56.400 0.010 0.000 0.886 65 E CB 0.261 29.964 29.700 0.004 0.000 0.866 65 E HN 0.644 nan 8.360 nan 0.000 0.493 66 D N 0.844 121.246 120.400 0.003 0.000 2.458 66 D HA -0.089 4.552 4.640 0.001 0.000 0.243 66 D C 0.657 176.958 176.300 0.001 0.000 1.146 66 D CA 0.362 54.359 54.000 -0.004 0.000 0.877 66 D CB 1.559 42.352 40.800 -0.012 0.000 1.176 66 D HN 0.046 nan 8.370 nan 0.000 0.461 67 Q N 3.004 122.802 119.800 -0.005 0.000 2.123 67 Q HA -0.039 4.302 4.340 0.001 0.000 0.196 67 Q C 1.822 177.817 176.000 -0.008 0.000 0.958 67 Q CA 1.009 56.810 55.803 -0.004 0.000 0.841 67 Q CB -0.045 28.689 28.738 -0.006 0.000 0.915 67 Q HN 0.621 nan 8.270 nan 0.000 0.455 68 I N 0.185 120.748 120.570 -0.013 0.000 2.163 68 I HA -0.252 3.919 4.170 0.001 0.000 0.243 68 I C 2.045 178.152 176.117 -0.017 0.000 1.085 68 I CA 0.873 62.162 61.300 -0.018 0.000 1.347 68 I CB -0.666 37.321 38.000 -0.022 0.000 1.044 68 I HN 0.266 nan 8.210 nan 0.000 0.408 69 L N 0.523 121.742 121.223 -0.006 0.000 2.042 69 L HA -0.229 4.111 4.340 0.001 0.000 0.210 69 L C 2.401 179.272 176.870 0.002 0.000 1.076 69 L CA 1.921 56.767 54.840 0.010 0.000 0.749 69 L CB -0.655 41.426 42.059 0.036 0.000 0.893 69 L HN 0.136 nan 8.230 nan 0.000 0.432 70 K N -0.676 119.727 120.400 0.005 0.000 2.147 70 K HA -0.200 4.121 4.320 0.001 0.000 0.205 70 K C 2.211 178.798 176.600 -0.022 0.000 1.049 70 K CA 1.628 57.918 56.287 0.005 0.000 0.936 70 K CB 0.000 32.508 32.500 0.012 0.000 0.722 70 K HN 0.529 nan 8.250 nan 0.000 0.446 71 R N -0.558 119.923 120.500 -0.031 0.000 2.128 71 R HA 0.006 4.347 4.340 0.001 0.000 0.211 71 R C 1.024 177.279 176.300 -0.075 0.000 1.067 71 R CA 1.123 57.196 56.100 -0.045 0.000 1.010 71 R CB -0.120 30.161 30.300 -0.032 0.000 0.922 71 R HN -0.056 nan 8.270 nan 0.000 0.457 72 D N 0.869 121.225 120.400 -0.073 0.000 2.183 72 D HA -0.069 4.572 4.640 0.001 0.000 0.203 72 D C 1.845 178.051 176.300 -0.157 0.000 0.969 72 D CA 1.081 55.027 54.000 -0.090 0.000 0.842 72 D CB -0.012 40.755 40.800 -0.055 0.000 0.957 72 D HN 0.220 nan 8.370 nan 0.000 0.484 73 M N 0.055 119.534 119.600 -0.203 0.000 2.156 73 M HA -0.027 4.454 4.480 0.001 0.000 0.264 73 M C -1.060 174.693 176.300 -0.912 0.000 1.067 73 M CA 1.247 56.313 55.300 -0.390 0.000 1.131 73 M CB -0.556 31.906 32.600 -0.230 0.000 1.368 73 M HN -0.119 nan 8.290 nan 0.000 0.416 74 P HA -0.133 nan 4.420 nan 0.000 0.217 74 P C -1.529 175.487 177.300 -0.473 0.000 1.151 74 P CA 1.708 64.350 63.100 -0.763 0.000 0.849 74 P CB -1.077 30.482 31.700 -0.236 0.000 0.787 75 P HA -0.060 nan 4.420 nan 0.000 0.221 75 P C 1.289 178.509 177.300 -0.133 0.000 1.150 75 P CA 1.458 64.468 63.100 -0.150 0.000 0.800 75 P CB -0.541 31.096 31.700 -0.106 0.000 0.787 76 A N -1.154 121.528 122.820 -0.230 0.000 1.969 76 A HA -0.139 4.182 4.320 0.001 0.000 0.218 76 A C 1.996 179.615 177.584 0.058 0.000 1.169 76 A CA 1.139 53.115 52.037 -0.101 0.000 0.635 76 A CB -1.718 17.212 19.000 -0.115 0.000 0.810 76 A HN 0.133 nan 8.150 nan 0.000 0.445 77 F N -0.009 119.941 119.950 -0.000 0.000 2.102 77 F HA -0.182 4.346 4.527 0.001 0.000 0.298 77 F C 2.273 178.070 175.800 -0.006 0.000 1.105 77 F CA 0.892 58.888 58.000 -0.006 0.000 1.239 77 F CB -0.405 38.592 39.000 -0.005 0.000 0.991 77 F HN 0.132 nan 8.300 nan 0.000 0.474 78 I N 0.377 121.054 120.570 0.179 0.000 2.099 78 I HA -0.343 3.828 4.170 0.001 0.000 0.239 78 I C 2.579 178.734 176.117 0.062 0.000 1.066 78 I CA 1.496 62.853 61.300 0.094 0.000 1.324 78 I CB -0.576 37.455 38.000 0.052 0.000 1.037 78 I HN 0.099 nan 8.210 nan 0.000 0.401 79 K N 0.874 121.301 120.400 0.045 0.000 2.059 79 K HA -0.225 4.096 4.320 0.001 0.000 0.212 79 K C 2.101 178.725 176.600 0.040 0.000 1.050 79 K CA 1.984 58.291 56.287 0.033 0.000 0.927 79 K CB -0.128 32.386 32.500 0.023 0.000 0.714 79 K HN 0.121 nan 8.250 nan 0.000 0.447 80 V N 1.476 121.427 119.914 0.061 0.000 2.261 80 V HA -0.237 3.884 4.120 0.001 0.000 0.246 80 V C 2.101 178.216 176.094 0.035 0.000 1.047 80 V CA 1.986 64.317 62.300 0.052 0.000 1.015 80 V CB -0.444 31.424 31.823 0.076 0.000 0.642 80 V HN 0.412 nan 8.190 nan 0.000 0.446 81 E N 0.133 120.361 120.200 0.047 0.000 2.085 81 E HA -0.288 4.063 4.350 0.001 0.000 0.194 81 E C 2.088 178.691 176.600 0.005 0.000 0.994 81 E CA 1.675 58.089 56.400 0.023 0.000 0.801 81 E CB -0.274 29.447 29.700 0.034 0.000 0.743 81 E HN 0.634 nan 8.360 nan 0.000 0.453 82 N N 0.526 119.233 118.700 0.011 0.000 2.188 82 N HA -0.132 4.609 4.740 0.001 0.000 0.184 82 N C 1.640 177.137 175.510 -0.021 0.000 1.018 82 N CA 1.394 54.442 53.050 -0.004 0.000 0.858 82 N CB -0.072 38.420 38.487 0.007 0.000 0.989 82 N HN 0.132 nan 8.380 nan 0.000 0.426 83 A N -0.179 122.636 122.820 -0.010 0.000 1.933 83 A HA -0.154 4.167 4.320 0.001 0.000 0.218 83 A C 2.702 180.260 177.584 -0.043 0.000 1.175 83 A CA 1.446 53.472 52.037 -0.019 0.000 0.628 83 A CB -1.421 17.581 19.000 0.003 0.000 0.814 83 A HN 0.585 nan 8.150 nan 0.000 0.444 84 C N -0.911 118.369 119.300 -0.033 0.000 2.425 84 C HA -0.095 4.366 4.460 0.001 0.000 0.277 84 C C 3.004 177.952 174.990 -0.071 0.000 1.280 84 C CA 1.888 60.881 59.018 -0.043 0.000 1.744 84 C CB -1.538 26.184 27.740 -0.029 0.000 1.989 84 C HN 0.643 nan 8.230 nan 0.000 0.491 85 T N 0.534 115.042 114.554 -0.076 0.000 2.684 85 T HA -0.199 4.152 4.350 0.001 0.000 0.267 85 T C 1.792 176.379 174.700 -0.188 0.000 1.036 85 T CA 1.665 63.704 62.100 -0.101 0.000 1.148 85 T CB -0.245 68.575 68.868 -0.080 0.000 0.863 85 T HN 0.647 nan 8.240 nan 0.000 0.436 86 K N 0.325 120.577 120.400 -0.245 0.000 2.097 86 K HA -0.030 4.291 4.320 0.001 0.000 0.206 86 K C 2.148 178.518 176.600 -0.382 0.000 1.049 86 K CA 0.822 56.815 56.287 -0.491 0.000 0.933 86 K CB -0.320 31.940 32.500 -0.400 0.000 0.717 86 K HN 0.125 nan 8.250 nan 0.000 0.442 87 L N 0.767 121.879 121.223 -0.185 0.000 2.046 87 L HA -0.160 4.181 4.340 0.001 0.000 0.208 87 L C 2.150 178.965 176.870 -0.093 0.000 1.077 87 L CA 1.419 56.197 54.840 -0.103 0.000 0.747 87 L CB -0.455 41.570 42.059 -0.057 0.000 0.896 87 L HN -0.061 nan 8.230 nan 0.000 0.432 88 V N -0.993 118.860 119.914 -0.101 0.000 2.358 88 V HA -0.242 3.878 4.120 0.001 0.000 0.246 88 V C 2.686 178.735 176.094 -0.075 0.000 1.047 88 V CA 1.510 63.767 62.300 -0.072 0.000 1.035 88 V CB -0.575 31.211 31.823 -0.063 0.000 0.658 88 V HN 0.361 nan 8.190 nan 0.000 0.452 89 R N 0.776 121.194 120.500 -0.138 0.000 2.115 89 R HA -0.038 4.303 4.340 0.001 0.000 0.230 89 R C 2.132 178.425 176.300 -0.010 0.000 1.111 89 R CA 1.627 57.667 56.100 -0.100 0.000 0.976 89 R CB -0.872 29.304 30.300 -0.206 0.000 0.870 89 R HN 0.485 nan 8.270 nan 0.000 0.445 90 A N -0.002 122.793 122.820 -0.042 0.000 1.873 90 A HA -0.002 4.319 4.320 0.001 0.000 0.215 90 A C 2.339 179.953 177.584 0.050 0.000 1.186 90 A CA 1.614 53.704 52.037 0.088 0.000 0.616 90 A CB -1.065 17.983 19.000 0.079 0.000 0.823 90 A HN 0.408 nan 8.150 nan 0.000 0.442 91 A N -0.712 122.115 122.820 0.012 0.000 1.883 91 A HA -0.271 4.050 4.320 0.001 0.000 0.217 91 A C 2.217 179.809 177.584 0.014 0.000 1.186 91 A CA 2.014 54.056 52.037 0.008 0.000 0.624 91 A CB -0.722 18.275 19.000 -0.005 0.000 0.822 91 A HN 0.675 nan 8.150 nan 0.000 0.444 92 Q N -0.932 118.877 119.800 0.014 0.000 2.014 92 Q HA -0.238 4.103 4.340 0.001 0.000 0.207 92 Q C 2.189 178.208 176.000 0.033 0.000 0.993 92 Q CA 2.235 58.050 55.803 0.020 0.000 0.850 92 Q CB -0.231 28.518 28.738 0.018 0.000 0.916 92 Q HN 0.711 nan 8.270 nan 0.000 0.417 93 M N -0.189 119.444 119.600 0.055 0.000 2.073 93 M HA -0.239 4.242 4.480 0.001 0.000 0.258 93 M C 2.104 178.428 176.300 0.041 0.000 1.070 93 M CA 1.193 56.528 55.300 0.059 0.000 1.103 93 M CB -0.335 32.321 32.600 0.094 0.000 1.321 93 M HN 0.258 nan 8.290 nan 0.000 0.405 94 L N 0.416 121.660 121.223 0.033 0.000 2.043 94 L HA -0.254 4.087 4.340 0.001 0.000 0.212 94 L C 2.449 179.327 176.870 0.013 0.000 1.075 94 L CA 1.918 56.765 54.840 0.012 0.000 0.752 94 L CB -1.145 40.913 42.059 -0.001 0.000 0.891 94 L HN 0.400 nan 8.230 nan 0.000 0.432 95 Q N -1.675 118.135 119.800 0.016 0.000 2.170 95 Q HA -0.155 4.186 4.340 0.001 0.000 0.203 95 Q C 2.183 178.197 176.000 0.024 0.000 0.976 95 Q CA 1.491 57.303 55.803 0.016 0.000 0.858 95 Q CB -0.145 28.601 28.738 0.013 0.000 0.907 95 Q HN 0.595 nan 8.270 nan 0.000 0.433 96 A N 0.332 123.168 122.820 0.028 0.000 1.975 96 A HA -0.055 4.266 4.320 0.001 0.000 0.215 96 A C 0.474 178.084 177.584 0.043 0.000 1.170 96 A CA 0.808 52.864 52.037 0.031 0.000 0.656 96 A CB 0.469 19.487 19.000 0.029 0.000 0.821 96 A HN 0.219 nan 8.150 nan 0.000 0.449 97 D N -2.473 117.957 120.400 0.050 0.000 2.365 97 D HA 0.351 4.992 4.640 0.001 0.000 0.235 97 D C -2.612 173.736 176.300 0.080 0.000 1.368 97 D CA -1.521 52.530 54.000 0.084 0.000 1.001 97 D CB 1.494 42.339 40.800 0.075 0.000 1.364 97 D HN -0.165 nan 8.370 nan 0.000 0.577 98 P HA -0.059 nan 4.420 nan 0.000 0.222 98 P C 0.310 177.477 177.300 -0.221 0.000 1.147 98 P CA 0.971 64.022 63.100 -0.081 0.000 0.790 98 P CB 0.053 31.674 31.700 -0.133 0.000 0.780 99 Y N -2.075 118.199 120.300 -0.042 0.000 2.485 99 Y HA 0.247 4.798 4.550 0.002 0.000 0.260 99 Y C 1.132 176.994 175.900 -0.064 0.000 1.173 99 Y CA -0.417 57.648 58.100 -0.058 0.000 1.252 99 Y CB -0.540 37.896 38.460 -0.040 0.000 1.123 99 Y HN -0.199 nan 8.280 nan 0.000 0.524 100 S N 1.098 116.835 115.700 0.062 0.000 2.509 100 S HA 0.080 4.550 4.470 0.001 0.000 0.287 100 S C 1.546 176.129 174.600 -0.028 0.000 1.248 100 S CA -0.064 58.147 58.200 0.019 0.000 1.089 100 S CB 0.383 63.593 63.200 0.016 0.000 0.900 100 S HN 0.350 nan 8.310 nan 0.000 0.496 101 V N 4.469 124.365 119.914 -0.031 0.000 2.591 101 V HA 0.131 4.252 4.120 0.001 0.000 0.249 101 V C -0.651 175.403 176.094 -0.067 0.000 1.053 101 V CA 0.784 63.052 62.300 -0.053 0.000 1.068 101 V CB -1.783 30.018 31.823 -0.037 0.000 0.689 101 V HN 0.739 nan 8.190 nan 0.000 0.462 102 P HA -0.052 nan 4.420 nan 0.000 0.223 102 P C 1.698 178.890 177.300 -0.180 0.000 1.151 102 P CA 2.163 65.159 63.100 -0.173 0.000 0.787 102 P CB 0.081 31.663 31.700 -0.196 0.000 0.788 103 A N 0.580 123.370 122.820 -0.050 0.000 1.898 103 A HA -0.078 4.243 4.320 0.001 0.000 0.214 103 A C 2.438 180.071 177.584 0.082 0.000 1.183 103 A CA 0.850 52.933 52.037 0.076 0.000 0.622 103 A CB -0.961 18.076 19.000 0.061 0.000 0.824 103 A HN 0.035 nan 8.150 nan 0.000 0.444 104 R N -0.180 120.319 120.500 -0.001 0.000 2.081 104 R HA -0.112 4.229 4.340 0.001 0.000 0.235 104 R C 1.535 177.866 176.300 0.050 0.000 1.131 104 R CA 1.470 57.567 56.100 -0.005 0.000 0.960 104 R CB -0.332 29.904 30.300 -0.107 0.000 0.856 104 R HN 0.428 nan 8.270 nan 0.000 0.436 105 D N -0.346 120.067 120.400 0.021 0.000 2.117 105 D HA -0.179 4.462 4.640 0.001 0.000 0.197 105 D C 1.655 178.031 176.300 0.128 0.000 0.987 105 D CA 1.220 55.240 54.000 0.032 0.000 0.829 105 D CB -0.186 40.587 40.800 -0.045 0.000 0.961 105 D HN 0.169 nan 8.370 nan 0.000 0.460 106 Y N 0.639 120.943 120.300 0.007 0.000 2.224 106 Y HA -0.113 4.438 4.550 0.001 0.000 0.289 106 Y C 2.279 178.187 175.900 0.013 0.000 1.146 106 Y CA 0.197 58.302 58.100 0.009 0.000 1.182 106 Y CB -0.537 37.925 38.460 0.004 0.000 0.983 106 Y HN -0.017 nan 8.280 nan 0.000 0.524 107 L N -0.265 121.062 121.223 0.173 0.000 1.989 107 L HA -0.255 4.086 4.340 0.001 0.000 0.211 107 L C 2.358 179.278 176.870 0.083 0.000 1.071 107 L CA 1.806 56.703 54.840 0.096 0.000 0.749 107 L CB -1.415 40.696 42.059 0.086 0.000 0.890 107 L HN 0.231 nan 8.230 nan 0.000 0.431 108 I N -0.576 120.050 120.570 0.094 0.000 2.179 108 I HA -0.305 3.866 4.170 0.001 0.000 0.242 108 I C 2.306 178.470 176.117 0.078 0.000 1.088 108 I CA 1.231 62.579 61.300 0.079 0.000 1.357 108 I CB -0.350 37.697 38.000 0.078 0.000 1.051 108 I HN 0.247 nan 8.210 nan 0.000 0.409 109 D N 0.899 121.359 120.400 0.101 0.000 2.104 109 D HA -0.149 4.492 4.640 0.001 0.000 0.194 109 D C 2.171 178.512 176.300 0.069 0.000 0.994 109 D CA 1.742 55.803 54.000 0.101 0.000 0.830 109 D CB -0.352 40.545 40.800 0.162 0.000 0.959 109 D HN 0.386 nan 8.370 nan 0.000 0.452 110 G N -0.235 108.597 108.800 0.053 0.000 2.422 110 G HA2 -0.189 3.772 3.960 0.001 0.000 0.218 110 G HA3 -0.189 3.772 3.960 0.001 0.000 0.218 110 G C 1.876 176.785 174.900 0.015 0.000 1.140 110 G CA 0.977 46.080 45.100 0.005 0.000 0.775 110 G HN 0.227 nan 8.290 nan 0.000 0.545 111 S N 0.161 115.879 115.700 0.029 0.000 2.368 111 S HA -0.028 4.443 4.470 0.001 0.000 0.224 111 S C 2.354 176.975 174.600 0.036 0.000 1.029 111 S CA 0.752 58.969 58.200 0.029 0.000 0.988 111 S CB -0.163 63.058 63.200 0.035 0.000 0.838 111 S HN 0.357 nan 8.310 nan 0.000 0.462 112 R N 0.667 121.195 120.500 0.045 0.000 2.073 112 R HA -0.069 4.271 4.340 0.001 0.000 0.234 112 R C 2.676 179.004 176.300 0.046 0.000 1.134 112 R CA 1.306 57.437 56.100 0.051 0.000 0.952 112 R CB -0.833 29.499 30.300 0.055 0.000 0.850 112 R HN 0.488 nan 8.270 nan 0.000 0.433 113 G N 0.957 109.780 108.800 0.039 0.000 2.442 113 G HA2 -0.236 3.725 3.960 0.001 0.000 0.219 113 G HA3 -0.236 3.725 3.960 0.001 0.000 0.219 113 G C 1.425 176.343 174.900 0.031 0.000 1.141 113 G CA 0.696 45.816 45.100 0.034 0.000 0.763 113 G HN 0.193 nan 8.290 nan 0.000 0.554 114 I N 0.206 120.791 120.570 0.025 0.000 2.286 114 I HA -0.060 4.111 4.170 0.001 0.000 0.245 114 I C 2.650 178.782 176.117 0.026 0.000 1.104 114 I CA 0.562 61.875 61.300 0.022 0.000 1.397 114 I CB -0.169 37.838 38.000 0.011 0.000 1.072 114 I HN 0.124 nan 8.210 nan 0.000 0.417 115 L N -0.332 120.909 121.223 0.031 0.000 2.056 115 L HA -0.172 4.168 4.340 0.001 0.000 0.207 115 L C 2.743 179.645 176.870 0.053 0.000 1.078 115 L CA 1.238 56.098 54.840 0.035 0.000 0.749 115 L CB -0.635 41.453 42.059 0.048 0.000 0.901 115 L HN 0.245 nan 8.230 nan 0.000 0.433 116 S N 0.295 116.032 115.700 0.062 0.000 2.356 116 S HA -0.129 4.342 4.470 0.001 0.000 0.223 116 S C 1.987 176.620 174.600 0.055 0.000 1.032 116 S CA 1.484 59.726 58.200 0.070 0.000 1.005 116 S CB -0.383 62.852 63.200 0.059 0.000 0.867 116 S HN 0.499 nan 8.310 nan 0.000 0.449 117 G N -0.229 108.597 108.800 0.044 0.000 2.443 117 G HA2 -0.093 3.868 3.960 0.001 0.000 0.219 117 G HA3 -0.093 3.868 3.960 0.001 0.000 0.219 117 G C 1.435 176.362 174.900 0.045 0.000 1.131 117 G CA 1.320 46.444 45.100 0.041 0.000 0.775 117 G HN 0.561 nan 8.290 nan 0.000 0.547 118 T N 0.141 114.719 114.554 0.039 0.000 2.985 118 T HA -0.024 4.327 4.350 0.001 0.000 0.266 118 T C 2.616 177.332 174.700 0.027 0.000 1.076 118 T CA 1.245 63.362 62.100 0.029 0.000 1.135 118 T CB -0.060 68.811 68.868 0.005 0.000 0.890 118 T HN 0.308 nan 8.240 nan 0.000 0.480 119 S N 1.104 116.828 115.700 0.041 0.000 2.355 119 S HA -0.139 4.332 4.470 0.001 0.000 0.222 119 S C 1.738 176.380 174.600 0.069 0.000 1.031 119 S CA 1.150 59.389 58.200 0.065 0.000 0.993 119 S CB -0.446 62.831 63.200 0.127 0.000 0.859 119 S HN 0.373 nan 8.310 nan 0.000 0.453 120 D N 1.340 121.773 120.400 0.055 0.000 2.149 120 D HA -0.094 4.547 4.640 0.001 0.000 0.198 120 D C 1.925 178.248 176.300 0.039 0.000 0.990 120 D CA 0.749 54.771 54.000 0.036 0.000 0.839 120 D CB -0.471 40.337 40.800 0.013 0.000 0.948 120 D HN 0.365 nan 8.370 nan 0.000 0.460 121 L N 0.221 121.471 121.223 0.045 0.000 2.093 121 L HA -0.121 4.220 4.340 0.001 0.000 0.208 121 L C 2.292 179.224 176.870 0.103 0.000 1.085 121 L CA 0.800 55.677 54.840 0.062 0.000 0.755 121 L CB -0.014 42.091 42.059 0.077 0.000 0.904 121 L HN 0.017 nan 8.230 nan 0.000 0.435 122 L N -1.093 120.186 121.223 0.093 0.000 2.179 122 L HA -0.177 4.164 4.340 0.001 0.000 0.208 122 L C 2.345 179.323 176.870 0.180 0.000 1.096 122 L CA 0.724 55.648 54.840 0.139 0.000 0.779 122 L CB -0.279 41.829 42.059 0.082 0.000 0.922 122 L HN 0.276 nan 8.230 nan 0.000 0.443 123 L N -0.963 120.332 121.223 0.119 0.000 2.109 123 L HA -0.141 4.200 4.340 0.001 0.000 0.207 123 L C 2.597 179.509 176.870 0.070 0.000 1.086 123 L CA 1.147 56.036 54.840 0.083 0.000 0.760 123 L CB -0.703 41.376 42.059 0.034 0.000 0.910 123 L HN 0.196 nan 8.230 nan 0.000 0.437 124 T N -0.217 114.385 114.554 0.079 0.000 2.708 124 T HA -0.227 4.124 4.350 0.001 0.000 0.266 124 T C 1.621 176.383 174.700 0.105 0.000 1.037 124 T CA 1.573 63.711 62.100 0.063 0.000 1.146 124 T CB -0.333 68.565 68.868 0.049 0.000 0.865 124 T HN 0.208 nan 8.240 nan 0.000 0.435 125 F N 2.007 121.964 119.950 0.013 0.000 2.134 125 F HA -0.086 4.441 4.527 0.001 0.000 0.299 125 F C 2.075 177.892 175.800 0.027 0.000 1.097 125 F CA 1.523 59.537 58.000 0.023 0.000 1.264 125 F CB -0.519 38.501 39.000 0.032 0.000 1.001 125 F HN 0.119 nan 8.300 nan 0.000 0.479 126 D N -0.190 120.248 120.400 0.064 0.000 2.117 126 D HA -0.191 4.450 4.640 0.001 0.000 0.197 126 D C 2.063 178.326 176.300 -0.062 0.000 0.987 126 D CA 1.711 55.707 54.000 -0.008 0.000 0.829 126 D CB -0.139 40.740 40.800 0.131 0.000 0.961 126 D HN 0.468 nan 8.370 nan 0.000 0.460 127 E N -0.174 120.006 120.200 -0.033 0.000 2.085 127 E HA -0.195 4.155 4.350 0.001 0.000 0.194 127 E C 2.104 178.655 176.600 -0.081 0.000 0.994 127 E CA 0.983 57.356 56.400 -0.045 0.000 0.801 127 E CB -0.174 29.504 29.700 -0.036 0.000 0.743 127 E HN 0.367 nan 8.360 nan 0.000 0.453 128 A N 1.258 124.005 122.820 -0.122 0.000 1.969 128 A HA -0.217 4.104 4.320 0.001 0.000 0.218 128 A C 1.920 179.389 177.584 -0.191 0.000 1.169 128 A CA 1.249 53.198 52.037 -0.146 0.000 0.635 128 A CB -0.272 18.634 19.000 -0.157 0.000 0.810 128 A HN 0.154 nan 8.150 nan 0.000 0.445 129 E N -0.384 119.651 120.200 -0.276 0.000 2.072 129 E HA -0.099 4.252 4.350 0.001 0.000 0.191 129 E C 1.933 178.459 176.600 -0.123 0.000 0.985 129 E CA 1.211 57.468 56.400 -0.238 0.000 0.801 129 E CB -0.166 29.362 29.700 -0.286 0.000 0.750 129 E HN 0.402 nan 8.360 nan 0.000 0.452 130 V N 1.213 121.075 119.914 -0.087 0.000 2.594 130 V HA -0.217 3.904 4.120 0.001 0.000 0.253 130 V C 2.172 178.236 176.094 -0.049 0.000 1.069 130 V CA 1.443 63.715 62.300 -0.047 0.000 1.082 130 V CB -0.456 31.357 31.823 -0.017 0.000 0.680 130 V HN 0.186 nan 8.190 nan 0.000 0.469 131 R N -0.151 120.313 120.500 -0.059 0.000 2.189 131 R HA -0.101 4.240 4.340 0.001 0.000 0.223 131 R C 2.328 178.598 176.300 -0.049 0.000 1.092 131 R CA 0.971 57.041 56.100 -0.050 0.000 0.989 131 R CB -0.138 30.131 30.300 -0.051 0.000 0.876 131 R HN 0.519 nan 8.270 nan 0.000 0.457 132 K N 0.285 120.649 120.400 -0.060 0.000 2.062 132 K HA -0.025 4.296 4.320 0.001 0.000 0.205 132 K C 2.012 178.587 176.600 -0.043 0.000 1.051 132 K CA 0.989 57.245 56.287 -0.053 0.000 0.941 132 K CB 0.033 32.495 32.500 -0.063 0.000 0.719 132 K HN 0.128 nan 8.250 nan 0.000 0.440 133 I N 1.151 121.696 120.570 -0.042 0.000 2.202 133 I HA -0.276 3.895 4.170 0.001 0.000 0.242 133 I C 2.274 178.374 176.117 -0.029 0.000 1.091 133 I CA 1.217 62.497 61.300 -0.033 0.000 1.368 133 I CB -0.309 37.674 38.000 -0.029 0.000 1.058 133 I HN 0.111 nan 8.210 nan 0.000 0.410 134 I N 0.928 121.480 120.570 -0.030 0.000 2.163 134 I HA -0.370 3.801 4.170 0.001 0.000 0.243 134 I C 3.346 179.448 176.117 -0.025 0.000 1.085 134 I CA 1.809 63.093 61.300 -0.026 0.000 1.347 134 I CB -0.748 37.236 38.000 -0.027 0.000 1.044 134 I HN 0.257 nan 8.210 nan 0.000 0.408 135 R N 0.653 121.137 120.500 -0.028 0.000 2.113 135 R HA -0.180 4.160 4.340 0.001 0.000 0.244 135 R C 2.159 178.443 176.300 -0.026 0.000 1.142 135 R CA 2.222 58.306 56.100 -0.027 0.000 0.953 135 R CB -1.981 28.301 30.300 -0.030 0.000 0.860 135 R HN 0.313 nan 8.270 nan 0.000 0.438 136 V N 0.183 120.080 119.914 -0.029 0.000 2.295 136 V HA -0.319 3.802 4.120 0.001 0.000 0.246 136 V C 2.801 178.882 176.094 -0.023 0.000 1.049 136 V CA 1.909 64.191 62.300 -0.030 0.000 1.024 136 V CB -0.756 31.049 31.823 -0.030 0.000 0.648 136 V HN 0.777 nan 8.190 nan 0.000 0.447 137 C N -0.066 119.223 119.300 -0.019 0.000 2.413 137 C HA -0.152 4.308 4.460 0.001 0.000 0.276 137 C C 2.699 177.684 174.990 -0.007 0.000 1.248 137 C CA 0.859 59.870 59.018 -0.013 0.000 1.742 137 C CB -1.068 26.663 27.740 -0.015 0.000 2.017 137 C HN 0.532 nan 8.230 nan 0.000 0.481 138 K N 0.568 120.962 120.400 -0.010 0.000 2.211 138 K HA -0.037 4.284 4.320 0.001 0.000 0.203 138 K C 2.214 178.816 176.600 0.003 0.000 1.050 138 K CA 1.382 57.666 56.287 -0.004 0.000 0.945 138 K CB -0.403 32.092 32.500 -0.009 0.000 0.732 138 K HN 0.620 nan 8.250 nan 0.000 0.451 139 G N 1.583 110.380 108.800 -0.005 0.000 2.403 139 G HA2 -0.184 3.777 3.960 0.001 0.000 0.216 139 G HA3 -0.184 3.777 3.960 0.001 0.000 0.216 139 G C 1.498 176.408 174.900 0.016 0.000 1.154 139 G CA 0.338 45.434 45.100 -0.007 0.000 0.784 139 G HN 0.120 nan 8.290 nan 0.000 0.538 140 I N 0.037 120.617 120.570 0.016 0.000 2.394 140 I HA -0.062 4.109 4.170 0.001 0.000 0.251 140 I C 2.467 178.630 176.117 0.077 0.000 1.136 140 I CA 0.125 61.455 61.300 0.049 0.000 1.425 140 I CB -0.080 37.935 38.000 0.025 0.000 1.079 140 I HN 0.067 nan 8.210 nan 0.000 0.425 141 L N 0.752 122.002 121.223 0.045 0.000 2.017 141 L HA -0.215 4.126 4.340 0.001 0.000 0.208 141 L C 2.504 179.407 176.870 0.056 0.000 1.073 141 L CA 1.807 56.669 54.840 0.036 0.000 0.745 141 L CB -1.091 40.977 42.059 0.014 0.000 0.894 141 L HN 0.293 nan 8.230 nan 0.000 0.432 142 E N -1.685 118.553 120.200 0.064 0.000 2.085 142 E HA -0.306 4.045 4.350 0.001 0.000 0.194 142 E C 2.258 178.944 176.600 0.144 0.000 0.994 142 E CA 1.410 57.858 56.400 0.079 0.000 0.801 142 E CB -0.221 29.517 29.700 0.064 0.000 0.743 142 E HN 0.464 nan 8.360 nan 0.000 0.453 143 Y N 0.338 120.639 120.300 0.002 0.000 2.263 143 Y HA -0.113 4.438 4.550 0.001 0.000 0.292 143 Y C 1.940 177.907 175.900 0.111 0.000 1.130 143 Y CA 0.777 58.884 58.100 0.011 0.000 1.179 143 Y CB -0.205 38.202 38.460 -0.088 0.000 0.998 143 Y HN 0.101 nan 8.280 nan 0.000 0.532 144 L N -0.417 120.882 121.223 0.127 0.000 2.127 144 L HA -0.196 4.145 4.340 0.001 0.000 0.211 144 L C 2.452 179.336 176.870 0.023 0.000 1.089 144 L CA 2.247 57.141 54.840 0.091 0.000 0.757 144 L CB -1.232 40.865 42.059 0.064 0.000 0.899 144 L HN 0.202 nan 8.230 nan 0.000 0.434 145 T N -2.140 112.426 114.554 0.020 0.000 3.163 145 T HA -0.030 4.321 4.350 0.001 0.000 0.260 145 T C 1.579 176.262 174.700 -0.029 0.000 1.156 145 T CA 0.611 62.705 62.100 -0.010 0.000 1.072 145 T CB -0.038 68.834 68.868 0.007 0.000 0.937 145 T HN 0.125 nan 8.240 nan 0.000 0.528 146 V N 0.591 120.488 119.914 -0.028 0.000 3.471 146 V HA 0.253 4.374 4.120 0.001 0.000 0.258 146 V C 2.685 178.679 176.094 -0.167 0.000 1.192 146 V CA 0.822 63.096 62.300 -0.043 0.000 1.116 146 V CB -0.470 31.345 31.823 -0.014 0.000 0.792 146 V HN 0.475 nan 8.190 nan 0.000 0.459 147 A N 0.266 122.907 122.820 -0.298 0.000 2.076 147 A HA -0.291 4.030 4.320 0.001 0.000 0.220 147 A C 2.144 179.487 177.584 -0.400 0.000 1.160 147 A CA 2.059 53.714 52.037 -0.636 0.000 0.653 147 A CB -0.446 18.230 19.000 -0.540 0.000 0.801 147 A HN 0.635 nan 8.150 nan 0.000 0.455 148 E N 0.069 120.113 120.200 -0.261 0.000 2.130 148 E HA -0.142 4.209 4.350 0.001 0.000 0.196 148 E C 1.472 177.958 176.600 -0.189 0.000 0.998 148 E CA 1.629 57.894 56.400 -0.226 0.000 0.806 148 E CB -0.360 29.257 29.700 -0.139 0.000 0.738 148 E HN 0.628 nan 8.360 nan 0.000 0.459 149 V N -2.352 117.484 119.914 -0.129 0.000 5.419 149 V HA 0.172 4.293 4.120 0.001 0.000 0.270 149 V C 0.822 176.885 176.094 -0.051 0.000 1.335 149 V CA -0.419 61.852 62.300 -0.048 0.000 0.646 149 V CB -0.020 31.794 31.823 -0.015 0.000 1.265 149 V HN 0.053 nan 8.190 nan 0.000 0.359 150 V N 0.869 120.776 119.914 -0.011 0.000 3.585 150 V HA -0.145 3.976 4.120 0.001 0.000 0.489 150 V C 0.258 176.422 176.094 0.118 0.000 0.682 150 V CA 1.216 63.516 62.300 0.000 0.000 2.013 150 V CB -1.763 29.978 31.823 -0.138 0.000 2.442 150 V HN 1.088 nan 8.190 nan 0.000 0.504 151 E N 1.745 122.004 120.200 0.099 0.000 2.846 151 E HA 0.262 4.613 4.350 0.001 0.000 0.211 151 E C 0.046 176.655 176.600 0.016 0.000 0.975 151 E CA 0.171 56.624 56.400 0.089 0.000 1.211 151 E CB 1.612 31.349 29.700 0.063 0.000 1.052 151 E HN 0.768 nan 8.360 nan 0.000 0.487 152 T N 0.594 115.166 114.554 0.029 0.000 2.903 152 T HA 0.225 4.576 4.350 0.001 0.000 0.299 152 T C 0.819 175.534 174.700 0.025 0.000 1.093 152 T CA -0.690 61.419 62.100 0.015 0.000 1.002 152 T CB 1.768 70.647 68.868 0.018 0.000 1.127 152 T HN -0.119 nan 8.240 nan 0.000 0.488 153 M N 1.436 121.047 119.600 0.018 0.000 2.159 153 M HA -0.034 4.447 4.480 0.001 0.000 0.263 153 M C 2.668 178.990 176.300 0.037 0.000 1.063 153 M CA 1.939 57.255 55.300 0.026 0.000 1.110 153 M CB -1.508 31.103 32.600 0.018 0.000 1.374 153 M HN 0.985 nan 8.290 nan 0.000 0.411 154 E N 1.211 121.431 120.200 0.033 0.000 2.033 154 E HA -0.232 4.119 4.350 0.001 0.000 0.199 154 E C 1.590 178.225 176.600 0.058 0.000 1.011 154 E CA 2.025 58.449 56.400 0.040 0.000 0.815 154 E CB -1.153 28.566 29.700 0.033 0.000 0.755 154 E HN 0.617 nan 8.360 nan 0.000 0.451 155 D N 0.573 121.009 120.400 0.061 0.000 2.097 155 D HA -0.134 4.507 4.640 0.001 0.000 0.195 155 D C 2.120 178.487 176.300 0.112 0.000 0.989 155 D CA 1.289 55.340 54.000 0.085 0.000 0.827 155 D CB -0.356 40.487 40.800 0.071 0.000 0.966 155 D HN 0.298 nan 8.370 nan 0.000 0.456 156 L N 1.637 122.907 121.223 0.078 0.000 2.081 156 L HA -0.156 4.185 4.340 0.001 0.000 0.212 156 L C 2.217 179.162 176.870 0.126 0.000 1.080 156 L CA 1.332 56.221 54.840 0.080 0.000 0.754 156 L CB -0.553 41.534 42.059 0.047 0.000 0.893 156 L HN -0.098 nan 8.230 nan 0.000 0.433 157 V N -0.541 119.433 119.914 0.099 0.000 2.453 157 V HA -0.211 3.910 4.120 0.001 0.000 0.247 157 V C 2.603 178.765 176.094 0.113 0.000 1.048 157 V CA 1.834 64.190 62.300 0.094 0.000 1.049 157 V CB -0.631 31.231 31.823 0.064 0.000 0.672 157 V HN 0.454 nan 8.190 nan 0.000 0.457 158 T N -0.859 113.770 114.554 0.124 0.000 2.668 158 T HA -0.233 4.118 4.350 0.001 0.000 0.262 158 T C 1.762 176.574 174.700 0.187 0.000 1.045 158 T CA 2.090 64.268 62.100 0.129 0.000 1.152 158 T CB -0.398 68.544 68.868 0.124 0.000 0.864 158 T HN 0.549 nan 8.240 nan 0.000 0.419 159 Y N 1.874 122.241 120.300 0.111 0.000 2.139 159 Y HA -0.264 4.287 4.550 0.001 0.000 0.282 159 Y C 2.569 178.574 175.900 0.174 0.000 1.179 159 Y CA 1.949 60.141 58.100 0.153 0.000 1.161 159 Y CB -0.706 37.750 38.460 -0.007 0.000 0.970 159 Y HN 0.169 nan 8.280 nan 0.000 0.511 160 T N 0.012 114.745 114.554 0.298 0.000 2.737 160 T HA -0.191 4.160 4.350 0.001 0.000 0.265 160 T C 2.142 176.900 174.700 0.096 0.000 1.038 160 T CA 2.270 64.488 62.100 0.196 0.000 1.144 160 T CB -0.554 68.409 68.868 0.158 0.000 0.866 160 T HN 0.455 nan 8.240 nan 0.000 0.434 161 K N 2.034 122.482 120.400 0.081 0.000 2.360 161 K HA -0.092 4.228 4.320 0.001 0.000 0.201 161 K C 1.907 178.504 176.600 -0.005 0.000 1.046 161 K CA 1.410 57.719 56.287 0.037 0.000 0.940 161 K CB -0.691 31.832 32.500 0.037 0.000 0.748 161 K HN 0.439 nan 8.250 nan 0.000 0.465 162 N N -0.526 118.162 118.700 -0.019 0.000 2.420 162 N HA 0.011 4.752 4.740 0.001 0.000 0.185 162 N C 1.664 177.071 175.510 -0.171 0.000 1.033 162 N CA 0.913 53.876 53.050 -0.146 0.000 0.879 162 N CB -0.199 38.123 38.487 -0.275 0.000 1.071 162 N HN 0.256 nan 8.380 nan 0.000 0.437 163 L N 1.963 123.156 121.223 -0.051 0.000 2.265 163 L HA 0.086 4.427 4.340 0.001 0.000 0.215 163 L C 1.955 178.821 176.870 -0.006 0.000 1.117 163 L CA 1.231 56.067 54.840 -0.007 0.000 0.782 163 L CB -0.948 41.118 42.059 0.013 0.000 0.914 163 L HN 0.123 nan 8.230 nan 0.000 0.441 164 G N 0.525 109.325 108.800 -0.000 0.000 2.480 164 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 164 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 164 G C -0.541 174.352 174.900 -0.012 0.000 1.200 164 G CA 0.929 46.033 45.100 0.007 0.000 0.782 164 G HN 0.448 nan 8.290 nan 0.000 0.554 165 P HA -0.020 nan 4.420 nan 0.000 0.221 165 P C 2.029 179.303 177.300 -0.045 0.000 1.150 165 P CA 1.666 64.744 63.100 -0.037 0.000 0.800 165 P CB -0.378 31.294 31.700 -0.047 0.000 0.787 166 G N 0.675 109.437 108.800 -0.062 0.000 2.453 166 G HA2 -0.236 3.725 3.960 0.001 0.000 0.215 166 G HA3 -0.236 3.725 3.960 0.001 0.000 0.215 166 G C 1.601 176.483 174.900 -0.030 0.000 1.201 166 G CA 1.070 46.133 45.100 -0.062 0.000 0.784 166 G HN 0.054 nan 8.290 nan 0.000 0.545 167 M N 0.836 120.428 119.600 -0.013 0.000 2.082 167 M HA -0.100 4.381 4.480 0.001 0.000 0.258 167 M C 2.691 178.988 176.300 -0.004 0.000 1.069 167 M CA 1.798 57.098 55.300 -0.000 0.000 1.102 167 M CB -1.859 30.749 32.600 0.013 0.000 1.336 167 M HN 0.183 nan 8.290 nan 0.000 0.404 168 T N 0.384 114.934 114.554 -0.007 0.000 2.759 168 T HA -0.148 4.203 4.350 0.001 0.000 0.269 168 T C 2.035 176.729 174.700 -0.011 0.000 1.042 168 T CA 1.165 63.261 62.100 -0.007 0.000 1.140 168 T CB -0.073 68.790 68.868 -0.008 0.000 0.864 168 T HN 0.228 nan 8.240 nan 0.000 0.455 169 K N 0.974 121.363 120.400 -0.018 0.000 2.031 169 K HA 0.084 4.405 4.320 0.001 0.000 0.205 169 K C 2.330 178.920 176.600 -0.017 0.000 1.049 169 K CA 1.055 57.330 56.287 -0.020 0.000 0.939 169 K CB -0.458 32.024 32.500 -0.030 0.000 0.717 169 K HN 0.382 nan 8.250 nan 0.000 0.438 170 M N 0.102 119.692 119.600 -0.016 0.000 2.213 170 M HA -0.136 4.345 4.480 0.001 0.000 0.263 170 M C 1.904 178.199 176.300 -0.008 0.000 1.062 170 M CA 1.640 56.932 55.300 -0.013 0.000 1.105 170 M CB -0.066 32.528 32.600 -0.011 0.000 1.385 170 M HN 0.098 nan 8.290 nan 0.000 0.417 171 A N 0.615 123.432 122.820 -0.006 0.000 1.930 171 A HA -0.156 4.165 4.320 0.001 0.000 0.217 171 A C 2.108 179.691 177.584 -0.002 0.000 1.175 171 A CA 1.704 53.740 52.037 -0.002 0.000 0.627 171 A CB -0.513 18.487 19.000 0.001 0.000 0.815 171 A HN 0.563 nan 8.150 nan 0.000 0.443 172 K N -0.905 119.493 120.400 -0.004 0.000 2.001 172 K HA -0.060 4.261 4.320 0.001 0.000 0.208 172 K C 2.151 178.749 176.600 -0.003 0.000 1.048 172 K CA 1.638 57.923 56.287 -0.003 0.000 0.932 172 K CB -0.315 32.183 32.500 -0.004 0.000 0.715 172 K HN 0.509 nan 8.250 nan 0.000 0.437 173 M N 0.627 120.223 119.600 -0.007 0.000 2.073 173 M HA -0.208 4.273 4.480 0.001 0.000 0.258 173 M C 2.217 178.513 176.300 -0.006 0.000 1.070 173 M CA 1.751 57.046 55.300 -0.009 0.000 1.103 173 M CB -0.475 32.116 32.600 -0.014 0.000 1.321 173 M HN 0.111 nan 8.290 nan 0.000 0.405 174 I N -0.091 120.475 120.570 -0.005 0.000 2.493 174 I HA -0.254 3.917 4.170 0.001 0.000 0.254 174 I C 2.095 178.213 176.117 0.002 0.000 1.160 174 I CA 0.982 62.280 61.300 -0.003 0.000 1.445 174 I CB -0.522 37.476 38.000 -0.003 0.000 1.086 174 I HN 0.330 nan 8.210 nan 0.000 0.433 175 D N 1.170 121.571 120.400 0.002 0.000 2.097 175 D HA -0.190 4.451 4.640 0.001 0.000 0.197 175 D C 2.042 178.346 176.300 0.006 0.000 0.984 175 D CA 1.543 55.546 54.000 0.005 0.000 0.826 175 D CB 0.100 40.903 40.800 0.004 0.000 0.973 175 D HN 0.313 nan 8.370 nan 0.000 0.460 176 E N -0.629 119.574 120.200 0.005 0.000 2.107 176 E HA -0.139 4.211 4.350 0.001 0.000 0.191 176 E C 2.127 178.733 176.600 0.009 0.000 0.982 176 E CA 0.533 56.937 56.400 0.007 0.000 0.809 176 E CB 0.055 29.759 29.700 0.007 0.000 0.756 176 E HN 0.025 nan 8.360 nan 0.000 0.459 177 R N 1.537 122.040 120.500 0.005 0.000 2.092 177 R HA -0.155 4.186 4.340 0.001 0.000 0.231 177 R C 2.266 178.571 176.300 0.007 0.000 1.119 177 R CA 1.509 57.612 56.100 0.005 0.000 0.970 177 R CB -0.340 29.960 30.300 -0.001 0.000 0.864 177 R HN 0.093 nan 8.270 nan 0.000 0.440 178 Q N 0.881 120.686 119.800 0.009 0.000 2.124 178 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 178 Q C 1.562 177.572 176.000 0.016 0.000 0.977 178 Q CA 2.000 57.813 55.803 0.015 0.000 0.850 178 Q CB -0.115 28.632 28.738 0.016 0.000 0.901 178 Q HN 0.646 nan 8.270 nan 0.000 0.429 179 Q N -0.264 119.544 119.800 0.013 0.000 2.364 179 Q HA -0.099 4.242 4.340 0.001 0.000 0.207 179 Q C 1.520 177.529 176.000 0.013 0.000 0.970 179 Q CA 0.877 56.687 55.803 0.012 0.000 0.888 179 Q CB 0.199 28.944 28.738 0.011 0.000 0.951 179 Q HN 0.351 nan 8.270 nan 0.000 0.469 180 E N 0.120 120.329 120.200 0.014 0.000 2.400 180 E HA 0.072 4.423 4.350 0.001 0.000 0.195 180 E C 0.452 177.059 176.600 0.011 0.000 1.012 180 E CA 0.091 56.501 56.400 0.017 0.000 0.875 180 E CB 0.319 30.032 29.700 0.022 0.000 0.859 180 E HN 0.342 nan 8.360 nan 0.000 0.498 181 L N 0.775 122.003 121.223 0.008 0.000 2.483 181 L HA 0.008 4.349 4.340 0.001 0.000 0.276 181 L C 1.473 178.362 176.870 0.031 0.000 1.213 181 L CA 0.462 55.310 54.840 0.014 0.000 0.843 181 L CB 0.407 42.494 42.059 0.047 0.000 1.107 181 L HN -0.056 nan 8.230 nan 0.000 0.487 182 T N -0.147 114.447 114.554 0.067 0.000 3.092 182 T HA 0.124 4.474 4.350 0.001 0.000 0.258 182 T C -0.225 174.366 174.700 -0.183 0.000 1.031 182 T CA -0.105 61.986 62.100 -0.015 0.000 0.925 182 T CB -0.432 68.438 68.868 0.005 0.000 1.036 182 T HN 0.452 nan 8.240 nan 0.000 0.544 183 H N 0.985 119.986 119.070 -0.115 0.000 2.646 183 H HA 0.415 4.972 4.556 0.001 0.000 0.328 183 H C 0.800 176.007 175.328 -0.201 0.000 0.998 183 H CA -0.588 55.314 56.048 -0.243 0.000 1.225 183 H CB 1.786 31.198 29.762 -0.583 0.000 1.457 183 H HN -0.052 nan 8.280 nan 0.000 0.505 184 Q N 3.128 122.880 119.800 -0.080 0.000 2.029 184 Q HA -0.263 4.078 4.340 0.001 0.000 0.209 184 Q C 2.263 178.250 176.000 -0.021 0.000 0.999 184 Q CA 2.706 58.483 55.803 -0.043 0.000 0.857 184 Q CB -0.259 28.452 28.738 -0.046 0.000 0.926 184 Q HN 0.883 nan 8.270 nan 0.000 0.415 185 E N -0.115 120.056 120.200 -0.048 0.000 2.171 185 E HA -0.269 4.082 4.350 0.001 0.000 0.197 185 E C 1.710 178.386 176.600 0.127 0.000 0.997 185 E CA 1.928 58.339 56.400 0.018 0.000 0.810 185 E CB -1.158 28.553 29.700 0.018 0.000 0.738 185 E HN 0.868 nan 8.360 nan 0.000 0.467 186 H N -0.809 118.287 119.070 0.043 0.000 2.363 186 H HA 0.103 4.660 4.556 0.001 0.000 0.301 186 H C 2.697 178.031 175.328 0.010 0.000 1.074 186 H CA 0.615 56.671 56.048 0.014 0.000 1.354 186 H CB 0.217 29.977 29.762 -0.004 0.000 1.397 186 H HN 0.250 nan 8.280 nan 0.000 0.516 187 R N 0.651 121.232 120.500 0.135 0.000 2.080 187 R HA -0.125 4.216 4.340 0.001 0.000 0.236 187 R C 2.461 178.794 176.300 0.055 0.000 1.137 187 R CA 1.444 57.587 56.100 0.072 0.000 0.943 187 R CB -0.640 29.685 30.300 0.042 0.000 0.846 187 R HN 0.121 nan 8.270 nan 0.000 0.431 188 V N 1.808 121.752 119.914 0.050 0.000 2.250 188 V HA -0.350 3.771 4.120 0.001 0.000 0.250 188 V C 2.488 178.606 176.094 0.040 0.000 1.060 188 V CA 2.196 64.519 62.300 0.038 0.000 1.030 188 V CB -0.509 31.334 31.823 0.033 0.000 0.643 188 V HN 0.337 nan 8.190 nan 0.000 0.445 189 M N -0.979 118.654 119.600 0.055 0.000 2.106 189 M HA -0.211 4.270 4.480 0.001 0.000 0.259 189 M C 2.166 178.482 176.300 0.026 0.000 1.068 189 M CA 1.983 57.308 55.300 0.041 0.000 1.100 189 M CB -0.517 32.113 32.600 0.051 0.000 1.351 189 M HN 0.280 nan 8.290 nan 0.000 0.404 190 L N -0.891 120.349 121.223 0.029 0.000 1.994 190 L HA -0.199 4.142 4.340 0.001 0.000 0.208 190 L C 2.435 179.313 176.870 0.013 0.000 1.071 190 L CA 1.019 55.868 54.840 0.016 0.000 0.745 190 L CB -0.762 41.308 42.059 0.018 0.000 0.892 190 L HN 0.127 nan 8.230 nan 0.000 0.431 191 V N 0.201 120.125 119.914 0.018 0.000 2.392 191 V HA -0.320 3.801 4.120 0.001 0.000 0.249 191 V C 2.040 178.141 176.094 0.013 0.000 1.059 191 V CA 2.177 64.486 62.300 0.014 0.000 1.051 191 V CB -0.835 30.998 31.823 0.016 0.000 0.658 191 V HN 0.506 nan 8.190 nan 0.000 0.455 192 N N -0.347 118.362 118.700 0.014 0.000 2.106 192 N HA -0.147 4.594 4.740 0.001 0.000 0.188 192 N C 2.068 177.583 175.510 0.009 0.000 1.029 192 N CA 1.407 54.465 53.050 0.012 0.000 0.848 192 N CB -0.167 38.329 38.487 0.014 0.000 1.007 192 N HN 0.312 nan 8.380 nan 0.000 0.423 193 S N 0.678 116.382 115.700 0.006 0.000 2.370 193 S HA -0.141 4.329 4.470 0.001 0.000 0.226 193 S C 1.848 176.448 174.600 0.001 0.000 1.033 193 S CA 1.123 59.324 58.200 0.000 0.000 1.011 193 S CB -0.156 63.042 63.200 -0.004 0.000 0.852 193 S HN 0.243 nan 8.310 nan 0.000 0.457 194 M N 1.940 121.541 119.600 0.003 0.000 2.254 194 M HA 0.038 4.519 4.480 0.001 0.000 0.265 194 M C 1.443 177.747 176.300 0.006 0.000 1.066 194 M CA 1.314 56.616 55.300 0.004 0.000 1.123 194 M CB -0.787 31.815 32.600 0.004 0.000 1.388 194 M HN 0.264 nan 8.290 nan 0.000 0.425 195 N N -1.695 117.010 118.700 0.008 0.000 2.171 195 N HA -0.118 4.623 4.740 0.001 0.000 0.184 195 N C 1.285 176.801 175.510 0.011 0.000 1.021 195 N CA 1.627 54.683 53.050 0.010 0.000 0.854 195 N CB -0.020 38.474 38.487 0.011 0.000 0.994 195 N HN 0.329 nan 8.380 nan 0.000 0.426 196 T N 0.485 115.044 114.554 0.009 0.000 2.788 196 T HA -0.079 4.271 4.350 0.001 0.000 0.268 196 T C 2.017 176.721 174.700 0.008 0.000 1.044 196 T CA 0.735 62.840 62.100 0.010 0.000 1.139 196 T CB -0.091 68.780 68.868 0.006 0.000 0.867 196 T HN 0.008 nan 8.240 nan 0.000 0.454 197 V N 1.164 121.081 119.914 0.005 0.000 2.453 197 V HA -0.068 4.053 4.120 0.001 0.000 0.247 197 V C 2.544 178.645 176.094 0.013 0.000 1.048 197 V CA 1.169 63.472 62.300 0.005 0.000 1.049 197 V CB -0.337 31.487 31.823 0.002 0.000 0.672 197 V HN 0.285 nan 8.190 nan 0.000 0.457 198 K N 0.962 121.370 120.400 0.013 0.000 2.097 198 K HA -0.192 4.129 4.320 0.001 0.000 0.206 198 K C 2.001 178.612 176.600 0.020 0.000 1.049 198 K CA 1.826 58.122 56.287 0.016 0.000 0.933 198 K CB -0.369 32.140 32.500 0.014 0.000 0.717 198 K HN 0.841 nan 8.250 nan 0.000 0.442 199 E N 0.073 120.284 120.200 0.019 0.000 2.385 199 E HA -0.009 4.342 4.350 0.001 0.000 0.194 199 E C 1.800 178.416 176.600 0.027 0.000 1.013 199 E CA 0.191 56.605 56.400 0.023 0.000 0.866 199 E CB -0.159 29.554 29.700 0.022 0.000 0.832 199 E HN 0.139 nan 8.360 nan 0.000 0.500 200 L N 0.786 122.024 121.223 0.025 0.000 2.418 200 L HA 0.057 4.397 4.340 0.001 0.000 0.218 200 L C 2.343 179.233 176.870 0.032 0.000 1.125 200 L CA 0.066 54.924 54.840 0.029 0.000 0.835 200 L CB -0.128 41.941 42.059 0.018 0.000 0.953 200 L HN 0.291 nan 8.230 nan 0.000 0.454 201 L N 0.985 122.228 121.223 0.034 0.000 1.970 201 L HA -0.158 4.183 4.340 0.001 0.000 0.212 201 L C -0.231 176.666 176.870 0.046 0.000 1.071 201 L CA 2.069 56.936 54.840 0.044 0.000 0.751 201 L CB -1.288 40.797 42.059 0.044 0.000 0.889 201 L HN 0.196 nan 8.230 nan 0.000 0.432 202 P HA -0.141 nan 4.420 nan 0.000 0.218 202 P C 1.833 179.156 177.300 0.038 0.000 1.148 202 P CA 1.102 64.225 63.100 0.038 0.000 0.822 202 P CB 0.069 31.788 31.700 0.032 0.000 0.784 203 V N -0.359 119.578 119.914 0.038 0.000 2.453 203 V HA -0.154 3.967 4.120 0.001 0.000 0.247 203 V C 2.335 178.452 176.094 0.038 0.000 1.048 203 V CA 1.204 63.528 62.300 0.040 0.000 1.049 203 V CB -1.022 30.830 31.823 0.048 0.000 0.672 203 V HN 0.144 nan 8.190 nan 0.000 0.457 204 L N -0.200 121.044 121.223 0.035 0.000 2.056 204 L HA -0.132 4.209 4.340 0.001 0.000 0.207 204 L C 2.348 179.228 176.870 0.016 0.000 1.078 204 L CA 2.070 56.923 54.840 0.021 0.000 0.749 204 L CB -0.246 41.832 42.059 0.031 0.000 0.901 204 L HN 0.256 nan 8.230 nan 0.000 0.433 205 I N -0.462 120.131 120.570 0.039 0.000 2.226 205 I HA -0.296 3.875 4.170 0.001 0.000 0.245 205 I C 2.551 178.688 176.117 0.033 0.000 1.100 205 I CA 1.287 62.613 61.300 0.043 0.000 1.374 205 I CB -0.263 37.773 38.000 0.060 0.000 1.057 205 I HN 0.214 nan 8.210 nan 0.000 0.413 206 S N 0.689 116.410 115.700 0.034 0.000 2.368 206 S HA -0.099 4.372 4.470 0.001 0.000 0.224 206 S C 2.300 176.921 174.600 0.035 0.000 1.029 206 S CA 1.180 59.400 58.200 0.033 0.000 0.988 206 S CB -0.348 62.871 63.200 0.032 0.000 0.838 206 S HN 0.530 nan 8.310 nan 0.000 0.462 207 A N 1.447 124.285 122.820 0.030 0.000 1.940 207 A HA -0.111 4.210 4.320 0.001 0.000 0.219 207 A C 2.132 179.738 177.584 0.036 0.000 1.176 207 A CA 1.561 53.616 52.037 0.030 0.000 0.631 207 A CB -0.594 18.415 19.000 0.015 0.000 0.814 207 A HN 0.481 nan 8.150 nan 0.000 0.446 208 M N -0.615 118.992 119.600 0.011 0.000 2.156 208 M HA -0.082 4.399 4.480 0.001 0.000 0.264 208 M C 2.695 179.048 176.300 0.088 0.000 1.067 208 M CA 1.807 57.118 55.300 0.018 0.000 1.131 208 M CB -0.325 32.236 32.600 -0.065 0.000 1.368 208 M HN 0.459 nan 8.290 nan 0.000 0.416 209 K N 1.012 121.446 120.400 0.057 0.000 2.063 209 K HA -0.120 4.201 4.320 0.001 0.000 0.208 209 K C 1.504 178.140 176.600 0.060 0.000 1.048 209 K CA 1.835 58.153 56.287 0.053 0.000 0.928 209 K CB -1.543 30.979 32.500 0.038 0.000 0.713 209 K HN 0.409 nan 8.250 nan 0.000 0.442 210 I N -0.927 119.685 120.570 0.071 0.000 2.163 210 I HA -0.197 3.974 4.170 0.001 0.000 0.243 210 I C 2.498 178.674 176.117 0.098 0.000 1.085 210 I CA 1.851 63.193 61.300 0.069 0.000 1.347 210 I CB -0.238 37.804 38.000 0.070 0.000 1.044 210 I HN 0.460 nan 8.210 nan 0.000 0.408 211 F N 1.341 121.275 119.950 -0.026 0.000 2.051 211 F HA -0.213 4.315 4.527 0.001 0.000 0.296 211 F C 2.442 178.224 175.800 -0.030 0.000 1.122 211 F CA 1.753 59.735 58.000 -0.030 0.000 1.201 211 F CB -0.324 38.651 39.000 -0.043 0.000 0.978 211 F HN -0.259 nan 8.300 nan 0.000 0.472 212 V N 0.201 120.126 119.914 0.018 0.000 2.324 212 V HA -0.366 3.755 4.120 0.001 0.000 0.250 212 V C 2.295 178.300 176.094 -0.148 0.000 1.060 212 V CA 2.396 64.631 62.300 -0.109 0.000 1.042 212 V CB -1.309 30.524 31.823 0.018 0.000 0.650 212 V HN 0.487 nan 8.190 nan 0.000 0.450 213 T N 0.369 114.875 114.554 -0.081 0.000 2.643 213 T HA -0.207 4.144 4.350 0.001 0.000 0.264 213 T C 2.063 176.698 174.700 -0.108 0.000 1.045 213 T CA 2.435 64.493 62.100 -0.070 0.000 1.155 213 T CB -0.565 68.284 68.868 -0.031 0.000 0.863 213 T HN 0.787 nan 8.240 nan 0.000 0.420 214 T N 0.213 114.693 114.554 -0.123 0.000 2.929 214 T HA -0.016 4.334 4.350 0.001 0.000 0.271 214 T C 1.798 176.371 174.700 -0.213 0.000 1.085 214 T CA 0.902 62.923 62.100 -0.132 0.000 1.125 214 T CB -0.171 68.639 68.868 -0.096 0.000 0.874 214 T HN 0.073 nan 8.240 nan 0.000 0.494 215 K N 1.470 121.656 120.400 -0.357 0.000 2.486 215 K HA 0.140 4.461 4.320 0.001 0.000 0.194 215 K C 1.001 177.459 176.600 -0.237 0.000 1.033 215 K CA 0.380 56.412 56.287 -0.425 0.000 1.004 215 K CB -0.283 31.744 32.500 -0.789 0.000 0.798 215 K HN 0.582 nan 8.250 nan 0.000 0.495 216 N N -0.670 117.929 118.700 -0.169 0.000 2.171 216 N HA 0.038 4.779 4.740 0.001 0.000 0.212 216 N C -0.811 174.652 175.510 -0.078 0.000 1.184 216 N CA -0.045 52.942 53.050 -0.105 0.000 0.888 216 N CB 1.134 39.572 38.487 -0.082 0.000 1.038 216 N HN -0.139 nan 8.380 nan 0.000 0.517 217 T N 0.738 115.242 114.554 -0.084 0.000 2.770 217 T HA 0.205 4.555 4.350 0.001 0.000 0.283 217 T C 1.189 175.854 174.700 -0.058 0.000 0.988 217 T CA -0.375 61.689 62.100 -0.060 0.000 0.957 217 T CB 1.699 70.535 68.868 -0.053 0.000 0.930 217 T HN 0.129 nan 8.240 nan 0.000 0.443 218 K N 1.981 122.354 120.400 -0.044 0.000 2.520 218 K HA -0.035 4.285 4.320 0.001 0.000 0.197 218 K C 1.392 177.971 176.600 -0.035 0.000 1.044 218 K CA 1.605 57.869 56.287 -0.038 0.000 0.938 218 K CB -0.771 31.712 32.500 -0.029 0.000 0.767 218 K HN 0.732 nan 8.250 nan 0.000 0.481 219 S N -2.684 112.995 115.700 -0.035 0.000 2.702 219 S HA 0.636 5.106 4.470 0.001 0.000 0.272 219 S C 0.714 175.293 174.600 -0.034 0.000 1.068 219 S CA 0.533 58.715 58.200 -0.029 0.000 0.964 219 S CB 0.157 63.343 63.200 -0.023 0.000 1.307 219 S HN 1.926 nan 8.310 nan 0.000 0.567 220 Q N -1.529 118.255 119.800 -0.026 0.000 3.238 220 Q HA 0.177 4.518 4.340 0.001 0.000 0.025 220 Q C 0.163 176.151 176.000 -0.019 0.000 1.711 220 Q CA 0.366 56.155 55.803 -0.024 0.000 0.239 220 Q CB -2.202 26.515 28.738 -0.034 0.000 0.585 220 Q HN 2.345 nan 8.270 nan 0.000 0.322 221 G N 1.218 110.014 108.800 -0.008 0.000 2.770 221 G HA2 0.511 4.472 3.960 0.001 0.000 0.307 221 G HA3 0.511 4.472 3.960 0.001 0.000 0.307 221 G C 1.154 176.063 174.900 0.015 0.000 0.863 221 G CA 0.195 45.296 45.100 0.001 0.000 1.595 221 G HN 0.962 nan 8.290 nan 0.000 0.496 222 I N 1.540 122.118 120.570 0.013 0.000 2.248 222 I HA -0.179 3.992 4.170 0.001 0.000 0.248 222 I C 2.441 178.617 176.117 0.098 0.000 1.107 222 I CA 1.220 62.548 61.300 0.048 0.000 1.373 222 I CB -0.484 37.527 38.000 0.018 0.000 1.055 222 I HN 0.394 nan 8.210 nan 0.000 0.418 223 E N 0.747 120.985 120.200 0.062 0.000 2.070 223 E HA -0.253 4.098 4.350 0.001 0.000 0.197 223 E C 2.052 178.685 176.600 0.054 0.000 1.004 223 E CA 1.436 57.870 56.400 0.057 0.000 0.805 223 E CB -0.144 29.575 29.700 0.031 0.000 0.744 223 E HN 0.338 nan 8.360 nan 0.000 0.451 224 E N 0.081 120.306 120.200 0.042 0.000 2.023 224 E HA -0.184 4.167 4.350 0.001 0.000 0.196 224 E C 1.962 178.590 176.600 0.048 0.000 1.003 224 E CA 1.459 57.877 56.400 0.030 0.000 0.809 224 E CB -0.694 29.016 29.700 0.018 0.000 0.755 224 E HN 0.301 nan 8.360 nan 0.000 0.449 225 A N 0.457 123.329 122.820 0.086 0.000 1.917 225 A HA -0.206 4.115 4.320 0.001 0.000 0.219 225 A C 2.311 179.957 177.584 0.104 0.000 1.182 225 A CA 1.695 53.809 52.037 0.128 0.000 0.633 225 A CB -0.825 18.308 19.000 0.222 0.000 0.819 225 A HN 0.289 nan 8.150 nan 0.000 0.448 226 L N -0.287 121.005 121.223 0.116 0.000 1.976 226 L HA -0.134 4.207 4.340 0.001 0.000 0.209 226 L C 2.975 179.827 176.870 -0.030 0.000 1.071 226 L CA 3.205 58.036 54.840 -0.014 0.000 0.746 226 L CB -0.595 41.492 42.059 0.046 0.000 0.890 226 L HN 0.404 nan 8.230 nan 0.000 0.432 227 K N -0.414 119.994 120.400 0.012 0.000 2.113 227 K HA -0.269 4.052 4.320 0.001 0.000 0.208 227 K C 1.845 178.476 176.600 0.051 0.000 1.047 227 K CA 2.361 58.662 56.287 0.023 0.000 0.928 227 K CB -1.637 30.871 32.500 0.013 0.000 0.716 227 K HN 0.737 nan 8.250 nan 0.000 0.446 228 N N -1.093 117.628 118.700 0.034 0.000 2.250 228 N HA -0.095 4.646 4.740 0.001 0.000 0.181 228 N C 2.217 177.781 175.510 0.089 0.000 1.017 228 N CA 0.597 53.684 53.050 0.061 0.000 0.866 228 N CB -0.013 38.486 38.487 0.019 0.000 0.985 228 N HN 0.440 nan 8.380 nan 0.000 0.429 229 R N 1.556 122.060 120.500 0.007 0.000 2.081 229 R HA -0.055 4.286 4.340 0.001 0.000 0.235 229 R C 1.401 177.672 176.300 -0.048 0.000 1.131 229 R CA 1.456 57.526 56.100 -0.050 0.000 0.960 229 R CB -0.214 29.979 30.300 -0.178 0.000 0.856 229 R HN 0.337 nan 8.270 nan 0.000 0.436 230 N N -0.455 118.217 118.700 -0.047 0.000 2.166 230 N HA -0.185 4.556 4.740 0.001 0.000 0.186 230 N C 1.649 177.168 175.510 0.015 0.000 1.019 230 N CA 1.169 54.195 53.050 -0.041 0.000 0.856 230 N CB -0.196 38.269 38.487 -0.038 0.000 0.993 230 N HN 0.150 nan 8.380 nan 0.000 0.426 231 F N 2.035 121.952 119.950 -0.054 0.000 2.171 231 F HA -0.152 4.376 4.527 0.001 0.000 0.300 231 F C 2.237 178.017 175.800 -0.032 0.000 1.090 231 F CA 1.205 59.184 58.000 -0.036 0.000 1.293 231 F CB -0.476 38.508 39.000 -0.027 0.000 1.013 231 F HN -0.095 nan 8.300 nan 0.000 0.486 232 T N -0.202 114.394 114.554 0.070 0.000 2.788 232 T HA -0.143 4.208 4.350 0.001 0.000 0.268 232 T C 2.149 176.782 174.700 -0.112 0.000 1.044 232 T CA 1.494 63.584 62.100 -0.016 0.000 1.139 232 T CB -0.589 68.313 68.868 0.056 0.000 0.867 232 T HN 0.147 nan 8.240 nan 0.000 0.454 233 V N 1.349 121.203 119.914 -0.099 0.000 2.453 233 V HA -0.108 4.013 4.120 0.001 0.000 0.247 233 V C 2.582 178.598 176.094 -0.130 0.000 1.048 233 V CA 1.575 63.818 62.300 -0.095 0.000 1.049 233 V CB -0.453 31.317 31.823 -0.088 0.000 0.672 233 V HN 0.547 nan 8.190 nan 0.000 0.457 234 E N 0.488 120.579 120.200 -0.181 0.000 2.110 234 E HA -0.315 4.036 4.350 0.001 0.000 0.193 234 E C 2.185 178.630 176.600 -0.259 0.000 0.988 234 E CA 1.658 57.936 56.400 -0.204 0.000 0.804 234 E CB 0.008 29.571 29.700 -0.229 0.000 0.745 234 E HN 0.464 nan 8.360 nan 0.000 0.458 235 K N 0.389 120.556 120.400 -0.388 0.000 2.103 235 K HA -0.052 4.269 4.320 0.001 0.000 0.204 235 K C 2.025 178.520 176.600 -0.174 0.000 1.052 235 K CA 1.352 57.429 56.287 -0.349 0.000 0.945 235 K CB -0.121 32.089 32.500 -0.484 0.000 0.722 235 K HN 0.151 nan 8.250 nan 0.000 0.443 236 M N -0.244 119.278 119.600 -0.130 0.000 2.200 236 M HA -0.089 4.391 4.480 0.001 0.000 0.265 236 M C 2.034 178.300 176.300 -0.057 0.000 1.066 236 M CA 1.315 56.574 55.300 -0.068 0.000 1.127 236 M CB -0.038 32.540 32.600 -0.037 0.000 1.379 236 M HN 0.066 nan 8.290 nan 0.000 0.420 237 S N 0.728 116.387 115.700 -0.069 0.000 2.355 237 S HA -0.087 4.384 4.470 0.001 0.000 0.222 237 S C 2.120 176.687 174.600 -0.054 0.000 1.031 237 S CA 1.346 59.514 58.200 -0.052 0.000 0.993 237 S CB -0.421 62.747 63.200 -0.055 0.000 0.859 237 S HN 0.555 nan 8.310 nan 0.000 0.453 238 A N 1.405 124.181 122.820 -0.074 0.000 1.917 238 A HA -0.198 4.123 4.320 0.001 0.000 0.219 238 A C 2.052 179.607 177.584 -0.049 0.000 1.182 238 A CA 1.951 53.949 52.037 -0.064 0.000 0.633 238 A CB -0.676 18.275 19.000 -0.082 0.000 0.819 238 A HN 0.401 nan 8.150 nan 0.000 0.448 239 E N 0.069 120.239 120.200 -0.050 0.000 2.031 239 E HA -0.125 4.226 4.350 0.001 0.000 0.193 239 E C 1.778 178.362 176.600 -0.027 0.000 0.994 239 E CA 1.348 57.728 56.400 -0.035 0.000 0.800 239 E CB -0.361 29.320 29.700 -0.032 0.000 0.752 239 E HN 0.659 nan 8.360 nan 0.000 0.447 240 I N 0.934 121.489 120.570 -0.026 0.000 2.361 240 I HA -0.260 3.911 4.170 0.001 0.000 0.251 240 I C 1.794 177.898 176.117 -0.022 0.000 1.133 240 I CA 0.777 62.066 61.300 -0.019 0.000 1.413 240 I CB -0.304 37.688 38.000 -0.014 0.000 1.073 240 I HN 0.134 nan 8.210 nan 0.000 0.424 241 N N 0.566 119.251 118.700 -0.026 0.000 2.270 241 N HA -0.180 4.561 4.740 0.001 0.000 0.181 241 N C 1.817 177.310 175.510 -0.028 0.000 1.016 241 N CA 0.970 54.004 53.050 -0.026 0.000 0.870 241 N CB -0.095 38.375 38.487 -0.028 0.000 0.979 241 N HN 0.347 nan 8.380 nan 0.000 0.431 242 E N 1.611 121.794 120.200 -0.028 0.000 2.077 242 E HA -0.031 4.320 4.350 0.001 0.000 0.193 242 E C 1.940 178.523 176.600 -0.029 0.000 0.989 242 E CA 0.864 57.248 56.400 -0.028 0.000 0.800 242 E CB -0.328 29.358 29.700 -0.023 0.000 0.746 242 E HN 0.302 nan 8.360 nan 0.000 0.452 243 I N 0.341 120.896 120.570 -0.025 0.000 2.286 243 I HA -0.246 3.925 4.170 0.001 0.000 0.248 243 I C 2.222 178.322 176.117 -0.029 0.000 1.115 243 I CA 1.005 62.291 61.300 -0.024 0.000 1.392 243 I CB -0.244 37.745 38.000 -0.017 0.000 1.065 243 I HN 0.211 nan 8.210 nan 0.000 0.418 244 I N 0.170 120.723 120.570 -0.029 0.000 2.252 244 I HA -0.285 3.885 4.170 0.001 0.000 0.245 244 I C 2.781 178.875 176.117 -0.038 0.000 1.102 244 I CA 1.083 62.365 61.300 -0.030 0.000 1.385 244 I CB -0.500 37.484 38.000 -0.026 0.000 1.064 244 I HN 0.225 nan 8.210 nan 0.000 0.414 245 R N 1.105 121.580 120.500 -0.041 0.000 2.080 245 R HA -0.170 4.171 4.340 0.001 0.000 0.236 245 R C 2.317 178.573 176.300 -0.074 0.000 1.137 245 R CA 1.873 57.943 56.100 -0.051 0.000 0.943 245 R CB -0.298 29.974 30.300 -0.046 0.000 0.846 245 R HN 0.144 nan 8.270 nan 0.000 0.431 246 V N 1.499 121.365 119.914 -0.081 0.000 2.490 246 V HA -0.235 3.886 4.120 0.001 0.000 0.250 246 V C 2.322 178.340 176.094 -0.126 0.000 1.061 246 V CA 1.561 63.785 62.300 -0.128 0.000 1.064 246 V CB -0.367 31.401 31.823 -0.093 0.000 0.670 246 V HN 0.344 nan 8.190 nan 0.000 0.461 247 L N -0.563 120.619 121.223 -0.069 0.000 2.191 247 L HA -0.197 4.144 4.340 0.001 0.000 0.212 247 L C 2.250 179.107 176.870 -0.021 0.000 1.103 247 L CA 1.439 56.256 54.840 -0.039 0.000 0.769 247 L CB -0.383 41.661 42.059 -0.025 0.000 0.908 247 L HN 0.384 nan 8.230 nan 0.000 0.438 248 Q N -0.640 119.134 119.800 -0.043 0.000 2.320 248 Q HA 0.114 4.455 4.340 0.001 0.000 0.201 248 Q C -0.420 175.551 176.000 -0.049 0.000 0.910 248 Q CA -0.324 55.459 55.803 -0.033 0.000 0.946 248 Q CB 0.470 29.183 28.738 -0.041 0.000 1.062 248 Q HN 0.181 nan 8.270 nan 0.000 0.503 249 L N 0.949 122.114 121.223 -0.096 0.000 2.360 249 L HA 0.277 4.618 4.340 0.001 0.000 0.276 249 L C 0.044 176.907 176.870 -0.011 0.000 1.121 249 L CA 0.894 55.641 54.840 -0.155 0.000 0.845 249 L CB 1.306 43.102 42.059 -0.438 0.000 1.143 249 L HN -0.116 nan 8.230 nan 0.000 0.452 250 T N 2.597 117.147 114.554 -0.007 0.000 2.923 250 T HA 0.583 4.934 4.350 0.001 0.000 0.311 250 T C -0.279 174.423 174.700 0.002 0.000 1.183 250 T CA -0.394 61.727 62.100 0.036 0.000 1.020 250 T CB 0.992 69.753 68.868 -0.178 0.000 1.165 250 T HN 0.578 nan 8.240 nan 0.000 0.482 251 S N 0.000 115.724 115.700 0.040 0.000 2.498 251 S HA 0.000 4.471 4.470 0.001 0.000 0.327 251 S CA 0.000 58.225 58.200 0.042 0.000 1.107 251 S CB 0.000 63.261 63.200 0.102 0.000 0.593 251 S HN 0.000 nan 8.310 nan 0.000 0.517