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 3hlp_1_B DATA FIRST_RESID 3 DATA SEQUENCE STNTFNYATY HTLDEIYDFM DLLVAEHPQL VSKLQIGRSY EGRPIYVLKF DATA SEQUENCE STGGSNRPAI WIDLGIHSRE WITQATGVWF AKKFTEDYGQ DPSFTAILDS DATA SEQUENCE MDIFLEIVTN PDGFAFTHSQ NRLWRKTRSV TSSSLcVGVD ANRNWDAGFG DATA SEQUENCE KAGASSSPcS ETYHGKYANS EVEVKSIVDF VKDHGNFKAF LSIHSYSQLL DATA SEQUENCE LYPYGYTTQS IPDKTELNQV AKSAVAALKS LYGTSYKYGS IITTIYQASG DATA SEQUENCE GSIDWSYNQG IKYSFTFELR DTGRYGFLLP ASQIIPTAQE TWLGVLTIME DATA SEQUENCE HTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.669 174.600 0.115 0.000 1.055 3 S CA 0.000 58.231 58.200 0.052 0.000 1.107 3 S CB 0.000 63.228 63.200 0.047 0.000 0.593 4 T N 1.282 115.898 114.554 0.103 0.000 3.051 4 T HA 0.004 4.354 4.350 -0.000 0.000 0.269 4 T C 1.111 176.008 174.700 0.328 0.000 1.127 4 T CA 1.117 63.351 62.100 0.224 0.000 1.107 4 T CB -0.468 68.484 68.868 0.140 0.000 0.898 4 T HN 0.515 nan 8.240 nan 0.000 0.517 5 N N 1.690 120.517 118.700 0.211 0.000 2.494 5 N HA -0.007 4.733 4.740 -0.000 0.000 0.182 5 N C 1.803 177.432 175.510 0.199 0.000 1.076 5 N CA 1.480 54.652 53.050 0.203 0.000 0.908 5 N CB -0.024 38.534 38.487 0.117 0.000 0.967 5 N HN 0.819 nan 8.380 nan 0.000 0.449 6 T N -3.286 111.375 114.554 0.178 0.000 3.023 6 T HA 0.158 4.508 4.350 -0.000 0.000 0.253 6 T C 0.447 175.213 174.700 0.109 0.000 1.038 6 T CA -0.552 61.623 62.100 0.126 0.000 0.962 6 T CB -0.386 68.528 68.868 0.078 0.000 1.018 6 T HN -0.032 nan 8.240 nan 0.000 0.521 7 F N 3.672 123.599 119.950 -0.038 0.000 2.572 7 F HA 0.361 4.888 4.527 -0.000 0.000 0.370 7 F C 0.478 176.076 175.800 -0.337 0.000 1.103 7 F CA -0.758 57.088 58.000 -0.258 0.000 1.286 7 F CB 0.448 39.195 39.000 -0.421 0.000 1.105 7 F HN 0.028 nan 8.300 nan 0.000 0.583 8 N N 5.531 123.849 118.700 -0.638 0.000 2.439 8 N HA 0.019 4.759 4.740 -0.000 0.000 0.243 8 N C -0.006 175.397 175.510 -0.178 0.000 1.088 8 N CA 0.027 52.921 53.050 -0.260 0.000 0.940 8 N CB -0.005 38.375 38.487 -0.179 0.000 1.180 8 N HN 0.597 nan 8.380 nan 0.000 0.505 9 Y N 1.447 121.872 120.300 0.208 0.000 2.561 9 Y HA 0.097 4.647 4.550 -0.000 0.000 0.291 9 Y C 1.866 177.840 175.900 0.123 0.000 1.141 9 Y CA 0.541 58.808 58.100 0.278 0.000 1.303 9 Y CB 0.243 38.903 38.460 0.333 0.000 1.015 9 Y HN 0.657 nan 8.280 nan 0.000 0.547 10 A N -1.116 121.783 122.820 0.133 0.000 2.379 10 A HA 0.236 4.556 4.320 -0.000 0.000 0.236 10 A C 0.827 178.320 177.584 -0.152 0.000 1.272 10 A CA 0.400 52.433 52.037 -0.006 0.000 0.886 10 A CB -0.079 18.931 19.000 0.016 0.000 0.962 10 A HN 0.177 nan 8.150 nan 0.000 0.504 11 T N -1.749 112.680 114.554 -0.208 0.000 2.901 11 T HA 0.577 4.927 4.350 -0.000 0.000 0.293 11 T C -1.431 172.977 174.700 -0.486 0.000 1.084 11 T CA -0.414 61.472 62.100 -0.356 0.000 1.008 11 T CB 0.642 69.310 68.868 -0.333 0.000 1.170 11 T HN 0.129 nan 8.240 nan 0.000 0.509 12 Y N 2.149 122.290 120.300 -0.265 0.000 2.301 12 Y HA 0.472 5.022 4.550 -0.000 0.000 0.325 12 Y C 1.154 176.735 175.900 -0.531 0.000 1.203 12 Y CA -0.326 57.629 58.100 -0.242 0.000 1.255 12 Y CB 0.740 39.167 38.460 -0.054 0.000 1.232 12 Y HN 0.509 nan 8.280 nan 0.000 0.501 13 H N -0.485 118.632 119.070 0.079 0.000 2.834 13 H HA 0.351 4.907 4.556 -0.000 0.000 0.369 13 H C -0.217 175.026 175.328 -0.141 0.000 1.174 13 H CA -0.689 55.347 56.048 -0.021 0.000 1.165 13 H CB 1.943 31.729 29.762 0.039 0.000 1.820 13 H HN 0.664 nan 8.280 nan 0.000 0.558 14 T N -1.333 113.101 114.554 -0.200 0.000 2.788 14 T HA 0.112 4.462 4.350 -0.000 0.000 0.280 14 T C 1.463 176.062 174.700 -0.169 0.000 0.984 14 T CA -0.720 60.974 62.100 -0.676 0.000 0.972 14 T CB 0.955 69.522 68.868 -0.503 0.000 1.039 14 T HN 0.336 nan 8.240 nan 0.000 0.530 15 L N 0.568 121.654 121.223 -0.229 0.000 2.012 15 L HA -0.054 4.285 4.340 -0.000 0.000 0.210 15 L C 2.135 178.905 176.870 -0.167 0.000 1.073 15 L CA 2.030 56.840 54.840 -0.050 0.000 0.748 15 L CB -1.011 40.954 42.059 -0.157 0.000 0.891 15 L HN 0.714 nan 8.230 nan 0.000 0.431 16 D N -0.462 119.862 120.400 -0.126 0.000 2.144 16 D HA -0.194 4.445 4.640 -0.000 0.000 0.199 16 D C 2.090 178.448 176.300 0.097 0.000 0.984 16 D CA 1.436 55.431 54.000 -0.008 0.000 0.834 16 D CB 0.002 40.795 40.800 -0.011 0.000 0.955 16 D HN 0.547 nan 8.370 nan 0.000 0.465 17 E N 0.161 120.411 120.200 0.082 0.000 2.077 17 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 17 E C 2.338 179.091 176.600 0.255 0.000 0.989 17 E CA 0.477 56.969 56.400 0.155 0.000 0.800 17 E CB 0.049 29.831 29.700 0.138 0.000 0.746 17 E HN 0.317 nan 8.360 nan 0.000 0.452 18 I N 0.091 120.809 120.570 0.246 0.000 2.286 18 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 18 I C 1.999 178.365 176.117 0.415 0.000 1.104 18 I CA 0.780 62.244 61.300 0.274 0.000 1.397 18 I CB -0.180 37.956 38.000 0.227 0.000 1.072 18 I HN 0.117 nan 8.210 nan 0.000 0.417 19 Y N 1.320 121.720 120.300 0.167 0.000 2.224 19 Y HA -0.249 4.301 4.550 -0.000 0.000 0.289 19 Y C 2.395 178.335 175.900 0.066 0.000 1.146 19 Y CA 0.888 59.076 58.100 0.146 0.000 1.182 19 Y CB -0.852 37.731 38.460 0.206 0.000 0.983 19 Y HN 0.234 nan 8.280 nan 0.000 0.524 20 D N -0.833 119.718 120.400 0.252 0.000 2.144 20 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 20 D C 2.148 178.499 176.300 0.084 0.000 0.978 20 D CA 0.909 54.989 54.000 0.134 0.000 0.833 20 D CB -0.798 40.082 40.800 0.133 0.000 0.961 20 D HN 0.328 nan 8.370 nan 0.000 0.470 21 F N 1.301 121.237 119.950 -0.023 0.000 2.120 21 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 21 F C 2.286 177.987 175.800 -0.165 0.000 1.095 21 F CA 1.419 59.312 58.000 -0.178 0.000 1.249 21 F CB -0.239 38.468 39.000 -0.488 0.000 0.995 21 F HN -0.160 nan 8.300 nan 0.000 0.480 22 M N 0.178 119.667 119.600 -0.185 0.000 2.108 22 M HA -0.242 4.238 4.480 -0.000 0.000 0.261 22 M C 1.765 177.846 176.300 -0.365 0.000 1.066 22 M CA 1.964 57.073 55.300 -0.319 0.000 1.107 22 M CB -0.652 31.823 32.600 -0.208 0.000 1.356 22 M HN 0.094 nan 8.290 nan 0.000 0.406 23 D N 0.510 120.749 120.400 -0.268 0.000 2.144 23 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 23 D C 2.100 178.270 176.300 -0.217 0.000 0.978 23 D CA 1.172 55.037 54.000 -0.226 0.000 0.833 23 D CB -0.290 40.418 40.800 -0.153 0.000 0.961 23 D HN 0.332 nan 8.370 nan 0.000 0.470 24 L N 0.073 121.157 121.223 -0.233 0.000 2.017 24 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 24 L C 2.437 179.149 176.870 -0.263 0.000 1.073 24 L CA 0.515 55.230 54.840 -0.210 0.000 0.745 24 L CB -0.364 41.593 42.059 -0.171 0.000 0.894 24 L HN 0.056 nan 8.230 nan 0.000 0.432 25 L N -0.641 120.314 121.223 -0.447 0.000 2.046 25 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 25 L C 2.388 179.151 176.870 -0.177 0.000 1.077 25 L CA 1.502 56.131 54.840 -0.351 0.000 0.747 25 L CB -0.295 41.401 42.059 -0.605 0.000 0.896 25 L HN -0.068 nan 8.230 nan 0.000 0.432 26 V N -0.367 119.406 119.914 -0.235 0.000 2.343 26 V HA -0.295 3.824 4.120 -0.000 0.000 0.247 26 V C 2.706 178.719 176.094 -0.136 0.000 1.051 26 V CA 1.620 63.808 62.300 -0.187 0.000 1.036 26 V CB -1.214 30.479 31.823 -0.216 0.000 0.654 26 V HN 0.582 nan 8.190 nan 0.000 0.451 27 A N -0.382 122.352 122.820 -0.142 0.000 1.933 27 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 27 A C 2.138 179.640 177.584 -0.137 0.000 1.175 27 A CA 1.837 53.802 52.037 -0.121 0.000 0.628 27 A CB -0.397 18.536 19.000 -0.111 0.000 0.814 27 A HN 0.638 nan 8.150 nan 0.000 0.444 28 E N -1.204 118.897 120.200 -0.165 0.000 2.216 28 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 28 E C -0.022 176.260 176.600 -0.530 0.000 0.988 28 E CA 0.659 56.876 56.400 -0.304 0.000 0.834 28 E CB 0.051 29.580 29.700 -0.284 0.000 0.772 28 E HN 0.691 nan 8.360 nan 0.000 0.479 29 H N -0.530 118.488 119.070 -0.088 0.000 2.616 29 H HA 0.127 4.683 4.556 -0.000 0.000 0.229 29 H C -1.983 173.291 175.328 -0.091 0.000 1.418 29 H CA -1.318 54.691 56.048 -0.066 0.000 1.248 29 H CB 0.853 30.589 29.762 -0.043 0.000 1.822 29 H HN 0.131 nan 8.280 nan 0.000 0.522 30 P HA -0.080 nan 4.420 nan 0.000 0.223 30 P C 1.579 178.851 177.300 -0.048 0.000 1.151 30 P CA 0.937 64.004 63.100 -0.056 0.000 0.787 30 P CB 0.212 31.874 31.700 -0.062 0.000 0.788 31 Q N -0.479 119.308 119.800 -0.023 0.000 2.432 31 Q HA 0.083 4.423 4.340 -0.000 0.000 0.205 31 Q C 1.852 177.820 176.000 -0.054 0.000 0.945 31 Q CA 0.885 56.671 55.803 -0.028 0.000 0.924 31 Q CB -0.961 27.774 28.738 -0.005 0.000 1.016 31 Q HN 0.256 nan 8.270 nan 0.000 0.503 32 L N -1.453 119.740 121.223 -0.051 0.000 2.653 32 L HA 0.375 4.715 4.340 -0.000 0.000 0.230 32 L C -0.125 176.640 176.870 -0.176 0.000 1.055 32 L CA 0.672 55.455 54.840 -0.096 0.000 0.880 32 L CB 1.960 44.005 42.059 -0.024 0.000 1.195 32 L HN 0.136 nan 8.230 nan 0.000 0.492 33 V N 0.554 120.339 119.914 -0.214 0.000 2.531 33 V HA 0.689 4.809 4.120 -0.000 0.000 0.301 33 V C -0.401 175.502 176.094 -0.317 0.000 1.034 33 V CA -0.213 61.825 62.300 -0.438 0.000 0.865 33 V CB 1.327 32.858 31.823 -0.487 0.000 0.995 33 V HN 0.309 nan 8.190 nan 0.000 0.424 34 S N 3.071 118.570 115.700 -0.335 0.000 2.634 34 S HA 0.770 5.240 4.470 -0.000 0.000 0.296 34 S C -0.935 173.534 174.600 -0.217 0.000 1.104 34 S CA -0.969 57.101 58.200 -0.215 0.000 0.920 34 S CB 2.440 65.569 63.200 -0.118 0.000 1.111 34 S HN 0.697 nan 8.310 nan 0.000 0.493 35 K N 1.450 121.749 120.400 -0.169 0.000 2.358 35 K HA 0.570 4.890 4.320 -0.000 0.000 0.260 35 K C -1.554 175.015 176.600 -0.051 0.000 0.956 35 K CA -0.675 55.508 56.287 -0.172 0.000 0.834 35 K CB 0.661 32.968 32.500 -0.322 0.000 1.102 35 K HN 0.720 nan 8.250 nan 0.000 0.431 36 L N 3.674 124.926 121.223 0.048 0.000 2.329 36 L HA 0.381 4.721 4.340 -0.000 0.000 0.279 36 L C -0.225 176.767 176.870 0.203 0.000 1.014 36 L CA -0.885 54.041 54.840 0.143 0.000 0.814 36 L CB 1.859 44.045 42.059 0.212 0.000 1.257 36 L HN 0.629 nan 8.230 nan 0.000 0.424 37 Q N 3.264 123.193 119.800 0.215 0.000 2.331 37 Q HA 0.303 4.643 4.340 -0.000 0.000 0.257 37 Q C 0.488 176.552 176.000 0.108 0.000 0.957 37 Q CA -0.357 55.553 55.803 0.178 0.000 0.923 37 Q CB 1.244 30.074 28.738 0.154 0.000 1.212 37 Q HN 0.782 nan 8.270 nan 0.000 0.443 38 I N 0.574 121.177 120.570 0.054 0.000 3.883 38 I HA 0.547 4.717 4.170 -0.000 0.000 0.326 38 I C 0.567 176.721 176.117 0.061 0.000 1.283 38 I CA 0.099 61.441 61.300 0.071 0.000 1.161 38 I CB 0.519 38.508 38.000 -0.018 0.000 1.012 38 I HN 0.573 nan 8.210 nan 0.000 0.421 39 G N 1.044 109.854 108.800 0.016 0.000 2.317 39 G HA2 0.449 4.409 3.960 -0.000 0.000 0.293 39 G HA3 0.449 4.409 3.960 -0.000 0.000 0.293 39 G C -1.610 173.271 174.900 -0.031 0.000 1.287 39 G CA -1.163 43.940 45.100 0.005 0.000 0.850 39 G HN 0.158 nan 8.290 nan 0.000 0.515 40 R N 0.064 120.552 120.500 -0.021 0.000 2.686 40 R HA 0.672 5.012 4.340 -0.000 0.000 0.286 40 R C 0.590 176.889 176.300 -0.002 0.000 0.969 40 R CA -0.328 55.756 56.100 -0.027 0.000 0.898 40 R CB 2.023 32.306 30.300 -0.029 0.000 1.183 40 R HN 0.868 nan 8.270 nan 0.000 0.456 41 S N 1.038 116.750 115.700 0.020 0.000 2.598 41 S HA -0.089 4.381 4.470 -0.000 0.000 0.256 41 S C 1.112 175.754 174.600 0.070 0.000 1.350 41 S CA -0.338 57.903 58.200 0.068 0.000 0.984 41 S CB 0.267 63.527 63.200 0.100 0.000 0.930 41 S HN 0.726 nan 8.310 nan 0.000 0.577 42 Y N 1.141 121.449 120.300 0.014 0.000 2.151 42 Y HA -0.149 4.400 4.550 -0.000 0.000 0.284 42 Y C 2.049 177.956 175.900 0.011 0.000 1.166 42 Y CA 2.314 60.419 58.100 0.008 0.000 1.163 42 Y CB -0.340 38.126 38.460 0.010 0.000 0.974 42 Y HN 0.809 nan 8.280 nan 0.000 0.511 43 E N -0.724 119.511 120.200 0.060 0.000 2.403 43 E HA 0.174 4.524 4.350 -0.000 0.000 0.187 43 E C 1.241 177.822 176.600 -0.032 0.000 1.073 43 E CA 0.426 56.821 56.400 -0.008 0.000 0.888 43 E CB -0.148 29.612 29.700 0.100 0.000 1.035 43 E HN 0.677 nan 8.360 nan 0.000 0.471 44 G N 2.171 110.944 108.800 -0.046 0.000 2.176 44 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.253 44 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.253 44 G C 0.243 175.142 174.900 -0.001 0.000 0.979 44 G CA -0.209 44.870 45.100 -0.036 0.000 0.641 44 G HN 0.207 nan 8.290 nan 0.000 0.530 45 R N 0.984 121.500 120.500 0.026 0.000 2.543 45 R HA 0.397 4.737 4.340 -0.000 0.000 0.277 45 R C -2.364 173.938 176.300 0.003 0.000 1.074 45 R CA -1.463 54.668 56.100 0.051 0.000 1.076 45 R CB 0.389 30.744 30.300 0.092 0.000 0.993 45 R HN 0.123 nan 8.270 nan 0.000 0.459 46 P HA 0.035 nan 4.420 nan 0.000 0.268 46 P C -0.488 176.562 177.300 -0.418 0.000 1.205 46 P CA 0.321 63.220 63.100 -0.335 0.000 0.771 46 P CB 0.486 31.788 31.700 -0.664 0.000 0.858 47 I N 3.765 124.122 120.570 -0.354 0.000 2.312 47 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 47 I C -0.314 175.652 176.117 -0.253 0.000 1.008 47 I CA -0.617 60.564 61.300 -0.199 0.000 1.226 47 I CB 0.416 38.395 38.000 -0.034 0.000 1.371 47 I HN 0.254 nan 8.210 nan 0.000 0.468 48 Y N 5.274 125.535 120.300 -0.065 0.000 2.377 48 Y HA 0.586 5.136 4.550 -0.000 0.000 0.339 48 Y C 0.007 175.868 175.900 -0.066 0.000 1.011 48 Y CA -1.066 56.956 58.100 -0.131 0.000 1.093 48 Y CB 1.882 40.151 38.460 -0.318 0.000 1.201 48 Y HN 0.146 nan 8.280 nan 0.000 0.455 49 V N 4.856 124.848 119.914 0.130 0.000 2.604 49 V HA 0.417 4.536 4.120 -0.000 0.000 0.305 49 V C -0.415 175.713 176.094 0.056 0.000 1.043 49 V CA -1.064 61.279 62.300 0.072 0.000 0.888 49 V CB 2.022 33.863 31.823 0.031 0.000 0.995 49 V HN 0.564 nan 8.190 nan 0.000 0.429 50 L N 4.468 125.716 121.223 0.042 0.000 2.276 50 L HA 0.526 4.866 4.340 -0.000 0.000 0.286 50 L C 0.162 176.963 176.870 -0.116 0.000 1.061 50 L CA -0.273 54.508 54.840 -0.098 0.000 0.807 50 L CB 1.156 43.154 42.059 -0.102 0.000 1.177 50 L HN 0.578 nan 8.230 nan 0.000 0.429 51 K N 3.632 123.856 120.400 -0.293 0.000 2.213 51 K HA 0.463 4.783 4.320 -0.000 0.000 0.270 51 K C -1.443 174.812 176.600 -0.574 0.000 1.002 51 K CA -0.471 55.556 56.287 -0.434 0.000 0.868 51 K CB 0.820 33.142 32.500 -0.296 0.000 1.093 51 K HN 0.239 nan 8.250 nan 0.000 0.454 52 F N 2.044 121.809 119.950 -0.308 0.000 2.426 52 F HA 0.383 4.910 4.527 -0.000 0.000 0.348 52 F C 0.283 175.902 175.800 -0.302 0.000 1.124 52 F CA -0.410 57.454 58.000 -0.226 0.000 1.008 52 F CB 2.105 41.021 39.000 -0.141 0.000 1.139 52 F HN 0.387 nan 8.300 nan 0.000 0.452 53 S N 0.533 116.143 115.700 -0.150 0.000 2.535 53 S HA 0.393 4.863 4.470 -0.000 0.000 0.272 53 S C 0.145 174.618 174.600 -0.213 0.000 1.149 53 S CA -0.361 57.731 58.200 -0.180 0.000 0.888 53 S CB 1.264 64.379 63.200 -0.143 0.000 1.110 53 S HN 0.733 nan 8.310 nan 0.000 0.463 54 T N 0.616 115.035 114.554 -0.225 0.000 3.145 54 T HA 0.618 4.968 4.350 -0.000 0.000 0.255 54 T C 1.125 175.764 174.700 -0.103 0.000 1.039 54 T CA 0.724 62.701 62.100 -0.206 0.000 0.928 54 T CB -0.197 68.524 68.868 -0.245 0.000 1.029 54 T HN 1.663 nan 8.240 nan 0.000 0.554 55 G N 0.193 108.944 108.800 -0.082 0.000 2.301 55 G HA2 0.418 4.378 3.960 -0.000 0.000 0.194 55 G HA3 0.418 4.378 3.960 -0.000 0.000 0.194 55 G C 0.209 175.091 174.900 -0.030 0.000 1.266 55 G CA -0.124 44.949 45.100 -0.045 0.000 1.210 55 G HN 1.795 nan 8.290 nan 0.000 0.524 56 G N -1.461 107.326 108.800 -0.021 0.000 2.828 56 G HA2 0.334 4.294 3.960 -0.000 0.000 0.463 56 G HA3 0.334 4.294 3.960 -0.000 0.000 0.463 56 G C 0.185 175.079 174.900 -0.010 0.000 1.394 56 G CA 0.953 46.045 45.100 -0.014 0.000 0.862 56 G HN 2.238 nan 8.290 nan 0.000 0.540 57 S N -0.129 115.564 115.700 -0.012 0.000 2.448 57 S HA 0.475 4.945 4.470 -0.000 0.000 0.320 57 S C 0.721 175.302 174.600 -0.032 0.000 1.071 57 S CA 0.752 58.940 58.200 -0.019 0.000 1.113 57 S CB 0.165 63.352 63.200 -0.021 0.000 0.972 57 S HN 2.049 nan 8.310 nan 0.000 0.465 58 N N 3.372 122.045 118.700 -0.045 0.000 2.678 58 N HA -0.197 4.543 4.740 -0.000 0.000 0.268 58 N C -0.207 175.273 175.510 -0.051 0.000 1.010 58 N CA 0.624 53.609 53.050 -0.107 0.000 0.784 58 N CB -0.834 37.524 38.487 -0.215 0.000 0.905 58 N HN 0.700 nan 8.380 nan 0.000 0.552 59 R N 0.614 121.131 120.500 0.029 0.000 2.784 59 R HA 0.127 4.467 4.340 -0.000 0.000 0.266 59 R C -1.972 174.384 176.300 0.094 0.000 1.044 59 R CA -0.994 55.134 56.100 0.046 0.000 1.151 59 R CB 0.119 30.441 30.300 0.037 0.000 1.037 59 R HN 0.248 nan 8.270 nan 0.000 0.478 60 P HA -0.027 nan 4.420 nan 0.000 0.265 60 P C -1.300 176.051 177.300 0.086 0.000 1.187 60 P CA 0.490 63.644 63.100 0.090 0.000 0.766 60 P CB 0.820 32.567 31.700 0.080 0.000 0.820 61 A N 3.336 126.173 122.820 0.028 0.000 2.423 61 A HA 0.760 5.079 4.320 -0.000 0.000 0.304 61 A C -0.916 176.831 177.584 0.272 0.000 1.104 61 A CA -0.726 51.321 52.037 0.016 0.000 0.757 61 A CB 0.950 19.684 19.000 -0.444 0.000 1.313 61 A HN 0.419 nan 8.150 nan 0.000 0.423 62 I N 1.594 122.428 120.570 0.439 0.000 2.378 62 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 62 I C -0.464 176.126 176.117 0.788 0.000 0.992 62 I CA -0.230 61.406 61.300 0.560 0.000 1.154 62 I CB 1.354 39.552 38.000 0.330 0.000 1.315 62 I HN 0.756 nan 8.210 nan 0.000 0.448 63 W N 8.470 130.112 121.300 0.570 0.000 2.417 63 W HA 0.661 5.321 4.660 -0.000 0.000 0.317 63 W C -1.653 174.911 176.519 0.074 0.000 1.121 63 W CA -0.685 56.797 57.345 0.228 0.000 1.208 63 W CB 1.185 30.400 29.460 -0.408 0.000 1.253 63 W HN 0.326 nan 8.180 nan 0.000 0.533 64 I N 6.788 126.883 120.570 -0.792 0.000 2.500 64 I HA 0.099 4.269 4.170 -0.000 0.000 0.286 64 I C -0.426 175.199 176.117 -0.821 0.000 1.063 64 I CA -0.608 60.387 61.300 -0.508 0.000 1.062 64 I CB 1.829 39.819 38.000 -0.015 0.000 1.223 64 I HN 0.307 nan 8.210 nan 0.000 0.435 65 D N 7.512 127.629 120.400 -0.473 0.000 2.192 65 D HA 0.663 5.303 4.640 -0.000 0.000 0.246 65 D C -1.012 175.282 176.300 -0.010 0.000 1.042 65 D CA -0.480 53.436 54.000 -0.139 0.000 0.847 65 D CB 2.810 43.807 40.800 0.328 0.000 1.186 65 D HN 0.195 nan 8.370 nan 0.000 0.461 66 L N 0.100 121.304 121.223 -0.031 0.000 2.371 66 L HA 0.570 4.910 4.340 -0.000 0.000 0.262 66 L C 1.190 178.028 176.870 -0.053 0.000 1.006 66 L CA -0.553 54.258 54.840 -0.048 0.000 0.818 66 L CB 2.042 44.052 42.059 -0.080 0.000 1.354 66 L HN 0.773 nan 8.230 nan 0.000 0.415 67 G N 0.837 109.597 108.800 -0.066 0.000 2.160 67 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.251 67 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.251 67 G C 0.833 175.740 174.900 0.012 0.000 1.008 67 G CA 0.753 45.837 45.100 -0.026 0.000 0.724 67 G HN 0.717 nan 8.290 nan 0.000 0.514 68 I N -0.452 120.079 120.570 -0.065 0.000 2.361 68 I HA -0.005 4.165 4.170 -0.000 0.000 0.251 68 I C 1.199 177.330 176.117 0.023 0.000 1.133 68 I CA 0.902 62.197 61.300 -0.009 0.000 1.413 68 I CB 0.084 38.087 38.000 0.004 0.000 1.073 68 I HN 0.445 nan 8.210 nan 0.000 0.424 69 H N -0.216 118.903 119.070 0.081 0.000 2.640 69 H HA 0.140 4.695 4.556 -0.000 0.000 0.297 69 H C 1.497 176.904 175.328 0.131 0.000 1.073 69 H CA -0.063 56.046 56.048 0.102 0.000 1.305 69 H CB 1.035 30.869 29.762 0.121 0.000 1.404 69 H HN 0.188 nan 8.280 nan 0.000 0.459 70 S N 3.606 119.494 115.700 0.313 0.000 2.382 70 S HA -0.259 4.211 4.470 -0.000 0.000 0.228 70 S C 1.929 176.822 174.600 0.489 0.000 1.027 70 S CA 1.085 59.542 58.200 0.429 0.000 0.991 70 S CB -0.136 63.380 63.200 0.528 0.000 0.823 70 S HN 0.743 nan 8.310 nan 0.000 0.469 71 R N 1.819 122.457 120.500 0.230 0.000 2.316 71 R HA 0.123 4.463 4.340 -0.000 0.000 0.202 71 R C 0.269 176.631 176.300 0.102 0.000 1.029 71 R CA 0.839 56.955 56.100 0.028 0.000 1.018 71 R CB -0.599 29.544 30.300 -0.262 0.000 0.888 71 R HN 0.414 nan 8.270 nan 0.000 0.471 72 E N 0.869 121.244 120.200 0.290 0.000 2.261 72 E HA -0.026 4.324 4.350 -0.000 0.000 0.308 72 E C -0.305 176.570 176.600 0.458 0.000 1.400 72 E CA -0.515 56.127 56.400 0.404 0.000 1.542 72 E CB -0.006 29.938 29.700 0.408 0.000 1.369 72 E HN 0.364 nan 8.360 nan 0.000 0.493 73 W N 0.526 121.918 121.300 0.153 0.000 2.364 73 W HA -0.172 4.488 4.660 -0.000 0.000 0.281 73 W C 1.801 178.480 176.519 0.266 0.000 1.219 73 W CA 0.218 57.639 57.345 0.127 0.000 1.220 73 W CB -0.420 28.876 29.460 -0.274 0.000 1.127 73 W HN 0.430 nan 8.180 nan 0.000 0.556 74 I N 1.062 121.933 120.570 0.501 0.000 2.454 74 I HA -0.276 3.894 4.170 -0.000 0.000 0.254 74 I C 2.536 178.789 176.117 0.226 0.000 1.156 74 I CA 2.369 63.919 61.300 0.417 0.000 1.433 74 I CB -0.890 37.297 38.000 0.310 0.000 1.082 74 I HN 0.026 nan 8.210 nan 0.000 0.432 75 T N -2.058 112.615 114.554 0.199 0.000 2.770 75 T HA -0.190 4.160 4.350 -0.000 0.000 0.263 75 T C 1.823 176.506 174.700 -0.028 0.000 1.039 75 T CA 1.363 63.497 62.100 0.058 0.000 1.142 75 T CB -0.570 68.339 68.868 0.068 0.000 0.868 75 T HN 0.365 nan 8.240 nan 0.000 0.435 76 Q N 1.706 121.502 119.800 -0.008 0.000 2.084 76 Q HA 0.219 4.559 4.340 -0.000 0.000 0.202 76 Q C 2.723 178.697 176.000 -0.042 0.000 0.978 76 Q CA 1.739 57.472 55.803 -0.116 0.000 0.844 76 Q CB -0.871 27.664 28.738 -0.339 0.000 0.898 76 Q HN 0.735 nan 8.270 nan 0.000 0.426 77 A N 0.003 122.880 122.820 0.094 0.000 1.902 77 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 77 A C 2.250 179.831 177.584 -0.005 0.000 1.181 77 A CA 1.955 54.056 52.037 0.106 0.000 0.623 77 A CB -0.982 18.118 19.000 0.166 0.000 0.818 77 A HN 0.382 nan 8.150 nan 0.000 0.443 78 T N -0.343 114.144 114.554 -0.112 0.000 2.821 78 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 78 T C 1.943 176.327 174.700 -0.526 0.000 1.046 78 T CA 1.345 63.238 62.100 -0.344 0.000 1.139 78 T CB -0.536 68.050 68.868 -0.470 0.000 0.871 78 T HN 0.596 nan 8.240 nan 0.000 0.454 79 G N 1.015 109.582 108.800 -0.387 0.000 2.418 79 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 79 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 79 G C 1.691 176.485 174.900 -0.176 0.000 1.158 79 G CA 0.822 45.747 45.100 -0.292 0.000 0.771 79 G HN 0.429 nan 8.290 nan 0.000 0.545 80 V N -0.554 119.248 119.914 -0.187 0.000 2.295 80 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 80 V C 2.251 178.225 176.094 -0.201 0.000 1.049 80 V CA 1.864 63.939 62.300 -0.376 0.000 1.024 80 V CB -0.603 30.870 31.823 -0.582 0.000 0.648 80 V HN 0.619 nan 8.190 nan 0.000 0.447 81 W N -0.030 121.143 121.300 -0.211 0.000 2.335 81 W HA -0.209 4.451 4.660 -0.000 0.000 0.311 81 W C 2.283 178.615 176.519 -0.310 0.000 1.213 81 W CA 1.620 58.839 57.345 -0.210 0.000 1.274 81 W CB -0.336 29.035 29.460 -0.149 0.000 1.148 81 W HN 0.205 nan 8.180 nan 0.000 0.498 82 F N 0.710 120.515 119.950 -0.241 0.000 2.065 82 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 82 F C 2.557 177.439 175.800 -1.531 0.000 1.112 82 F CA 1.657 59.119 58.000 -0.897 0.000 1.212 82 F CB -1.773 36.785 39.000 -0.736 0.000 0.975 82 F HN 0.010 nan 8.300 nan 0.000 0.476 83 A N -0.332 122.089 122.820 -0.665 0.000 1.883 83 A HA -0.282 4.037 4.320 -0.000 0.000 0.217 83 A C 2.244 179.645 177.584 -0.306 0.000 1.186 83 A CA 2.285 54.090 52.037 -0.387 0.000 0.624 83 A CB -0.750 18.405 19.000 0.257 0.000 0.822 83 A HN 0.256 nan 8.150 nan 0.000 0.444 84 K N 0.190 120.444 120.400 -0.244 0.000 2.026 84 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 84 K C 1.982 178.216 176.600 -0.610 0.000 1.048 84 K CA 2.124 58.221 56.287 -0.317 0.000 0.929 84 K CB -0.312 31.950 32.500 -0.398 0.000 0.713 84 K HN 0.270 nan 8.250 nan 0.000 0.439 85 K N -0.177 119.626 120.400 -0.995 0.000 2.063 85 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 85 K C 1.851 177.982 176.600 -0.783 0.000 1.048 85 K CA 1.526 57.148 56.287 -1.107 0.000 0.928 85 K CB -0.527 30.985 32.500 -1.647 0.000 0.713 85 K HN 0.118 nan 8.250 nan 0.000 0.442 86 F N 0.898 120.302 119.950 -0.909 0.000 2.126 86 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 86 F C 2.521 178.183 175.800 -0.230 0.000 1.096 86 F CA 1.785 59.347 58.000 -0.729 0.000 1.255 86 F CB -1.745 36.761 39.000 -0.823 0.000 0.997 86 F HN 0.313 nan 8.300 nan 0.000 0.479 87 T N -2.549 111.952 114.554 -0.088 0.000 2.951 87 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 87 T C 1.612 176.196 174.700 -0.192 0.000 1.073 87 T CA 1.233 63.192 62.100 -0.235 0.000 1.134 87 T CB -0.361 68.066 68.868 -0.734 0.000 0.884 87 T HN 0.353 nan 8.240 nan 0.000 0.479 88 E N 0.984 121.060 120.200 -0.206 0.000 2.076 88 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 88 E C 1.649 178.211 176.600 -0.063 0.000 0.979 88 E CA 1.169 57.484 56.400 -0.141 0.000 0.807 88 E CB -0.028 29.531 29.700 -0.235 0.000 0.761 88 E HN 0.476 nan 8.360 nan 0.000 0.454 89 D N -0.450 119.909 120.400 -0.068 0.000 2.305 89 D HA -0.051 4.589 4.640 -0.000 0.000 0.206 89 D C -0.061 176.388 176.300 0.247 0.000 0.974 89 D CA 0.197 54.224 54.000 0.046 0.000 0.871 89 D CB -0.023 40.757 40.800 -0.033 0.000 0.947 89 D HN 0.059 nan 8.370 nan 0.000 0.516 90 Y N 0.842 121.312 120.300 0.284 0.000 2.632 90 Y HA 0.287 4.837 4.550 -0.000 0.000 0.329 90 Y C 1.541 177.503 175.900 0.103 0.000 1.174 90 Y CA 0.979 59.221 58.100 0.237 0.000 1.469 90 Y CB 0.322 38.882 38.460 0.167 0.000 1.242 90 Y HN 0.196 nan 8.280 nan 0.000 0.540 91 G N 4.245 112.502 108.800 -0.904 0.000 2.176 91 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 91 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 91 G C 0.753 175.511 174.900 -0.237 0.000 0.979 91 G CA 0.573 45.316 45.100 -0.594 0.000 0.641 91 G HN 0.560 nan 8.290 nan 0.000 0.530 92 Q N -0.377 119.342 119.800 -0.134 0.000 2.619 92 Q HA 0.174 4.514 4.340 -0.000 0.000 0.230 92 Q C 0.384 176.372 176.000 -0.021 0.000 0.871 92 Q CA 0.647 56.418 55.803 -0.053 0.000 0.934 92 Q CB 0.211 28.938 28.738 -0.019 0.000 1.183 92 Q HN 0.517 nan 8.270 nan 0.000 0.631 93 D N 2.434 122.852 120.400 0.030 0.000 2.295 93 D HA 0.120 4.760 4.640 -0.000 0.000 0.248 93 D C -1.813 174.512 176.300 0.042 0.000 1.154 93 D CA -1.891 52.150 54.000 0.067 0.000 0.857 93 D CB 1.781 42.675 40.800 0.158 0.000 1.117 93 D HN -0.186 nan 8.370 nan 0.000 0.468 94 P HA -0.190 nan 4.420 nan 0.000 0.215 94 P C 1.313 178.611 177.300 -0.003 0.000 1.157 94 P CA 0.883 63.973 63.100 -0.016 0.000 0.874 94 P CB 0.157 31.845 31.700 -0.020 0.000 0.790 95 S N -1.837 113.878 115.700 0.024 0.000 2.348 95 S HA -0.183 4.287 4.470 -0.000 0.000 0.221 95 S C 1.809 176.451 174.600 0.069 0.000 1.033 95 S CA 1.058 59.270 58.200 0.020 0.000 1.010 95 S CB -1.096 62.107 63.200 0.005 0.000 0.891 95 S HN -0.001 nan 8.310 nan 0.000 0.442 96 F N 2.216 122.173 119.950 0.013 0.000 2.186 96 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 96 F C 2.379 178.231 175.800 0.085 0.000 1.090 96 F CA 1.879 59.922 58.000 0.071 0.000 1.307 96 F CB -1.018 38.105 39.000 0.204 0.000 1.019 96 F HN 0.195 nan 8.300 nan 0.000 0.489 97 T N 0.477 115.024 114.554 -0.011 0.000 2.720 97 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 97 T C 2.253 176.916 174.700 -0.062 0.000 1.037 97 T CA 1.488 63.520 62.100 -0.114 0.000 1.144 97 T CB -0.840 67.886 68.868 -0.237 0.000 0.864 97 T HN 0.347 nan 8.240 nan 0.000 0.444 98 A N 0.898 123.674 122.820 -0.074 0.000 1.933 98 A HA -0.017 4.302 4.320 -0.000 0.000 0.218 98 A C 2.268 179.792 177.584 -0.100 0.000 1.175 98 A CA 1.172 53.169 52.037 -0.066 0.000 0.628 98 A CB -0.755 18.210 19.000 -0.058 0.000 0.814 98 A HN 0.519 nan 8.150 nan 0.000 0.444 99 I N -0.500 119.972 120.570 -0.163 0.000 2.142 99 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 99 I C 2.311 178.275 176.117 -0.255 0.000 1.078 99 I CA 1.266 62.444 61.300 -0.204 0.000 1.343 99 I CB -0.278 37.589 38.000 -0.223 0.000 1.046 99 I HN 0.257 nan 8.210 nan 0.000 0.405 100 L N 0.189 121.167 121.223 -0.408 0.000 2.376 100 L HA -0.172 4.168 4.340 -0.000 0.000 0.219 100 L C 1.623 178.375 176.870 -0.197 0.000 1.133 100 L CA 0.793 55.407 54.840 -0.378 0.000 0.816 100 L CB -0.511 41.183 42.059 -0.607 0.000 0.933 100 L HN 0.289 nan 8.230 nan 0.000 0.449 101 D N -1.027 119.335 120.400 -0.064 0.000 2.312 101 D HA -0.084 4.556 4.640 -0.000 0.000 0.211 101 D C 1.971 178.245 176.300 -0.042 0.000 0.964 101 D CA 0.859 54.850 54.000 -0.014 0.000 0.877 101 D CB 0.432 41.252 40.800 0.033 0.000 0.924 101 D HN 0.131 nan 8.370 nan 0.000 0.515 102 S N -1.200 114.464 115.700 -0.061 0.000 2.554 102 S HA 0.274 4.744 4.470 -0.000 0.000 0.227 102 S C 0.692 175.270 174.600 -0.036 0.000 1.050 102 S CA -0.146 58.029 58.200 -0.041 0.000 0.927 102 S CB 1.341 64.520 63.200 -0.035 0.000 0.859 102 S HN 0.069 nan 8.310 nan 0.000 0.494 103 M N 1.218 120.781 119.600 -0.062 0.000 2.593 103 M HA 0.460 4.940 4.480 -0.000 0.000 0.290 103 M C -1.842 174.422 176.300 -0.061 0.000 1.244 103 M CA -0.769 54.511 55.300 -0.033 0.000 0.857 103 M CB 1.963 34.551 32.600 -0.021 0.000 1.738 103 M HN -0.149 nan 8.290 nan 0.000 0.461 104 D N 1.573 121.974 120.400 0.001 0.000 2.217 104 D HA 0.680 5.320 4.640 -0.000 0.000 0.248 104 D C -0.891 175.409 176.300 -0.000 0.000 1.008 104 D CA -0.115 53.857 54.000 -0.047 0.000 0.914 104 D CB 1.696 42.495 40.800 -0.001 0.000 1.182 104 D HN 0.385 nan 8.370 nan 0.000 0.451 105 I N 1.068 121.584 120.570 -0.090 0.000 2.465 105 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 105 I C -0.833 175.299 176.117 0.024 0.000 1.014 105 I CA -0.785 60.554 61.300 0.064 0.000 1.093 105 I CB 1.248 39.204 38.000 -0.073 0.000 1.267 105 I HN 0.061 nan 8.210 nan 0.000 0.431 106 F N 6.613 126.781 119.950 0.364 0.000 2.427 106 F HA 0.507 5.034 4.527 -0.000 0.000 0.348 106 F C -0.416 175.390 175.800 0.010 0.000 1.125 106 F CA -0.660 57.532 58.000 0.320 0.000 0.989 106 F CB 1.610 40.970 39.000 0.600 0.000 1.165 106 F HN 0.209 nan 8.300 nan 0.000 0.442 107 L N 3.868 125.202 121.223 0.184 0.000 2.319 107 L HA 0.465 4.805 4.340 -0.000 0.000 0.281 107 L C -0.544 176.283 176.870 -0.071 0.000 1.005 107 L CA -0.239 54.631 54.840 0.050 0.000 0.828 107 L CB 1.477 43.742 42.059 0.343 0.000 1.227 107 L HN 0.624 nan 8.230 nan 0.000 0.415 108 E N 4.855 124.886 120.200 -0.281 0.000 2.070 108 E HA 0.243 4.593 4.350 -0.000 0.000 0.261 108 E C 0.533 177.098 176.600 -0.059 0.000 0.926 108 E CA -0.160 56.153 56.400 -0.145 0.000 0.760 108 E CB 0.719 30.328 29.700 -0.152 0.000 1.133 108 E HN 0.805 nan 8.360 nan 0.000 0.420 109 I N 2.858 123.430 120.570 0.004 0.000 2.353 109 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 109 I C 0.443 176.524 176.117 -0.060 0.000 1.119 109 I CA 0.671 61.959 61.300 -0.021 0.000 1.417 109 I CB 0.389 38.397 38.000 0.015 0.000 1.078 109 I HN 0.291 nan 8.210 nan 0.000 0.421 110 V N 0.938 120.858 119.914 0.009 0.000 2.276 110 V HA 0.129 4.249 4.120 -0.000 0.000 0.268 110 V C 0.827 176.965 176.094 0.074 0.000 1.032 110 V CA -0.170 62.108 62.300 -0.036 0.000 0.810 110 V CB 0.579 32.392 31.823 -0.016 0.000 1.060 110 V HN 0.166 nan 8.190 nan 0.000 0.446 111 T N 1.131 115.727 114.554 0.070 0.000 2.995 111 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 111 T C 0.983 175.770 174.700 0.144 0.000 1.091 111 T CA 1.333 63.515 62.100 0.137 0.000 1.128 111 T CB -0.165 68.806 68.868 0.171 0.000 0.891 111 T HN 0.672 nan 8.240 nan 0.000 0.492 112 N N 1.037 119.823 118.700 0.144 0.000 2.841 112 N HA 0.143 4.883 4.740 -0.000 0.000 0.257 112 N C -2.224 173.427 175.510 0.234 0.000 1.396 112 N CA -1.888 51.274 53.050 0.186 0.000 0.823 112 N CB 1.458 40.069 38.487 0.208 0.000 1.162 112 N HN -0.008 nan 8.380 nan 0.000 0.503 113 P HA -0.079 nan 4.420 nan 0.000 0.218 113 P C 0.304 177.757 177.300 0.256 0.000 1.149 113 P CA 1.070 64.315 63.100 0.242 0.000 0.817 113 P CB 0.467 32.287 31.700 0.201 0.000 0.785 114 D N 0.241 120.771 120.400 0.218 0.000 2.097 114 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 114 D C 2.403 178.850 176.300 0.245 0.000 0.984 114 D CA 1.702 55.819 54.000 0.195 0.000 0.826 114 D CB -1.232 39.665 40.800 0.161 0.000 0.973 114 D HN 0.178 nan 8.370 nan 0.000 0.460 115 G N 0.132 109.124 108.800 0.319 0.000 2.418 115 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 115 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 115 G C 1.469 176.689 174.900 0.535 0.000 1.158 115 G CA 0.282 45.668 45.100 0.476 0.000 0.771 115 G HN 0.182 nan 8.290 nan 0.000 0.545 116 F N 2.478 122.614 119.950 0.310 0.000 2.102 116 F HA 0.064 4.591 4.527 -0.000 0.000 0.298 116 F C 2.811 178.820 175.800 0.350 0.000 1.105 116 F CA 1.011 59.203 58.000 0.321 0.000 1.239 116 F CB -0.540 38.583 39.000 0.205 0.000 0.991 116 F HN 0.232 nan 8.300 nan 0.000 0.474 117 A N -0.266 122.701 122.820 0.245 0.000 1.908 117 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 117 A C 2.218 179.883 177.584 0.135 0.000 1.181 117 A CA 1.773 53.868 52.037 0.096 0.000 0.627 117 A CB -1.688 17.368 19.000 0.093 0.000 0.818 117 A HN 0.461 nan 8.150 nan 0.000 0.445 118 F N 1.683 121.653 119.950 0.033 0.000 2.171 118 F HA -0.182 4.344 4.527 -0.000 0.000 0.300 118 F C 2.789 178.607 175.800 0.030 0.000 1.090 118 F CA 2.242 60.215 58.000 -0.045 0.000 1.293 118 F CB -0.351 38.508 39.000 -0.235 0.000 1.013 118 F HN 0.380 nan 8.300 nan 0.000 0.486 119 T N -3.536 111.180 114.554 0.270 0.000 2.962 119 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 119 T C 1.864 176.586 174.700 0.037 0.000 1.088 119 T CA 1.551 63.761 62.100 0.183 0.000 1.127 119 T CB -0.620 68.469 68.868 0.368 0.000 0.883 119 T HN 0.416 nan 8.240 nan 0.000 0.493 120 H N 0.339 119.428 119.070 0.032 0.000 2.465 120 H HA 0.291 4.847 4.556 -0.000 0.000 0.289 120 H C 2.015 177.296 175.328 -0.079 0.000 1.022 120 H CA 1.231 57.275 56.048 -0.007 0.000 1.340 120 H CB 0.417 30.069 29.762 -0.183 0.000 1.437 120 H HN 0.426 nan 8.280 nan 0.000 0.539 121 S N -0.272 115.398 115.700 -0.050 0.000 2.506 121 S HA 0.061 4.531 4.470 -0.000 0.000 0.219 121 S C 1.672 176.108 174.600 -0.275 0.000 1.031 121 S CA 0.154 58.272 58.200 -0.137 0.000 0.911 121 S CB 0.827 63.950 63.200 -0.128 0.000 0.812 121 S HN 0.325 nan 8.310 nan 0.000 0.497 122 Q N 0.263 119.773 119.800 -0.484 0.000 2.527 122 Q HA 0.319 4.659 4.340 -0.000 0.000 0.252 122 Q C -0.283 175.433 176.000 -0.473 0.000 0.827 122 Q CA 0.416 55.807 55.803 -0.688 0.000 0.979 122 Q CB 0.321 28.123 28.738 -1.559 0.000 1.248 122 Q HN 0.348 nan 8.270 nan 0.000 0.578 123 N N 0.520 118.998 118.700 -0.370 0.000 2.812 123 N HA 0.098 4.838 4.740 -0.000 0.000 0.262 123 N C -0.066 175.473 175.510 0.048 0.000 1.241 123 N CA 0.068 53.092 53.050 -0.044 0.000 0.854 123 N CB 1.236 39.858 38.487 0.225 0.000 1.506 123 N HN -0.131 nan 8.380 nan 0.000 0.576 124 R N 3.142 123.596 120.500 -0.077 0.000 2.159 124 R HA 0.112 4.452 4.340 -0.000 0.000 0.237 124 R C 0.627 176.811 176.300 -0.194 0.000 1.131 124 R CA 1.619 57.586 56.100 -0.222 0.000 0.982 124 R CB -0.225 29.864 30.300 -0.351 0.000 0.868 124 R HN 0.690 nan 8.270 nan 0.000 0.453 125 L N -0.214 120.975 121.223 -0.057 0.000 2.653 125 L HA 0.176 4.516 4.340 -0.000 0.000 0.231 125 L C 0.356 177.218 176.870 -0.013 0.000 1.153 125 L CA -0.697 54.091 54.840 -0.087 0.000 0.933 125 L CB -0.173 41.844 42.059 -0.070 0.000 1.175 125 L HN 0.235 nan 8.230 nan 0.000 0.473 126 W N 2.401 123.704 121.300 0.005 0.000 2.264 126 W HA -0.016 4.644 4.660 -0.000 0.000 0.331 126 W C 1.072 177.602 176.519 0.019 0.000 1.364 126 W CA 0.425 57.813 57.345 0.071 0.000 1.253 126 W CB 0.742 30.371 29.460 0.282 0.000 1.215 126 W HN 0.225 nan 8.180 nan 0.000 0.561 127 R N 3.557 123.650 120.500 -0.679 0.000 2.276 127 R HA 0.101 4.441 4.340 -0.000 0.000 0.195 127 R C 0.388 176.533 176.300 -0.258 0.000 0.908 127 R CA 0.150 56.021 56.100 -0.382 0.000 1.083 127 R CB 0.189 30.201 30.300 -0.480 0.000 1.182 127 R HN 0.309 nan 8.270 nan 0.000 0.608 128 K N 1.141 121.154 120.400 -0.645 0.000 2.155 128 K HA 0.115 4.435 4.320 -0.000 0.000 0.237 128 K C 0.329 177.087 176.600 0.264 0.000 1.040 128 K CA 0.214 56.405 56.287 -0.160 0.000 0.912 128 K CB 0.794 33.131 32.500 -0.272 0.000 1.137 128 K HN 0.161 nan 8.250 nan 0.000 0.498 129 T N -0.961 113.730 114.554 0.228 0.000 2.715 129 T HA 0.135 4.485 4.350 -0.000 0.000 0.320 129 T C 0.810 175.667 174.700 0.261 0.000 1.046 129 T CA -0.325 61.911 62.100 0.227 0.000 0.983 129 T CB 0.420 69.345 68.868 0.094 0.000 1.183 129 T HN 0.381 nan 8.240 nan 0.000 0.522 130 R N 0.425 120.964 120.500 0.065 0.000 2.613 130 R HA 0.249 4.589 4.340 -0.000 0.000 0.361 130 R C 0.548 176.647 176.300 -0.335 0.000 1.072 130 R CA -0.208 55.828 56.100 -0.106 0.000 1.089 130 R CB -0.203 30.004 30.300 -0.154 0.000 1.343 130 R HN 0.849 nan 8.270 nan 0.000 0.571 131 S N 0.257 115.655 115.700 -0.502 0.000 2.572 131 S HA 0.338 4.808 4.470 -0.000 0.000 0.279 131 S C 0.698 174.932 174.600 -0.610 0.000 1.341 131 S CA -0.585 56.936 58.200 -1.131 0.000 1.043 131 S CB 1.409 64.213 63.200 -0.659 0.000 0.887 131 S HN 0.099 nan 8.310 nan 0.000 0.516 132 V N -0.792 118.771 119.914 -0.585 0.000 3.040 132 V HA 0.972 5.092 4.120 -0.000 0.000 0.312 132 V C -0.160 175.903 176.094 -0.052 0.000 1.115 132 V CA -0.399 61.795 62.300 -0.177 0.000 0.998 132 V CB 1.418 33.201 31.823 -0.066 0.000 1.042 132 V HN 1.260 nan 8.190 nan 0.000 0.433 133 T N -1.501 113.048 114.554 -0.008 0.000 2.865 133 T HA 0.523 4.873 4.350 -0.000 0.000 0.294 133 T C 0.718 175.433 174.700 0.025 0.000 1.119 133 T CA 0.060 62.178 62.100 0.029 0.000 1.007 133 T CB 1.448 70.338 68.868 0.037 0.000 1.225 133 T HN 1.534 nan 8.240 nan 0.000 0.515 134 S N -0.275 115.445 115.700 0.034 0.000 2.603 134 S HA 0.062 4.532 4.470 -0.000 0.000 0.220 134 S C 1.414 176.024 174.600 0.016 0.000 0.967 134 S CA 0.142 58.357 58.200 0.025 0.000 0.920 134 S CB -0.540 62.678 63.200 0.030 0.000 0.773 134 S HN 0.591 nan 8.310 nan 0.000 0.529 135 S N 0.939 116.648 115.700 0.015 0.000 2.575 135 S HA 0.346 4.815 4.470 -0.000 0.000 0.215 135 S C 0.419 175.009 174.600 -0.016 0.000 0.966 135 S CA -0.146 58.059 58.200 0.007 0.000 0.911 135 S CB 0.147 63.359 63.200 0.020 0.000 0.780 135 S HN 0.526 nan 8.310 nan 0.000 0.514 136 S N -0.236 115.450 115.700 -0.023 0.000 2.537 136 S HA 0.509 4.979 4.470 -0.000 0.000 0.270 136 S C 0.169 174.748 174.600 -0.034 0.000 1.142 136 S CA -0.685 57.487 58.200 -0.047 0.000 0.870 136 S CB 0.753 63.900 63.200 -0.089 0.000 1.112 136 S HN 0.177 nan 8.310 nan 0.000 0.466 137 L N 1.512 122.715 121.223 -0.034 0.000 2.478 137 L HA 0.171 4.511 4.340 -0.000 0.000 0.223 137 L C 0.589 177.447 176.870 -0.020 0.000 1.140 137 L CA 0.310 55.137 54.840 -0.021 0.000 0.842 137 L CB -0.173 41.877 42.059 -0.016 0.000 0.953 137 L HN 0.499 nan 8.230 nan 0.000 0.452 138 c N -0.342 118.235 118.600 -0.037 0.000 2.382 138 c HA 0.529 5.099 4.570 -0.000 0.000 0.363 138 c C 0.483 174.569 174.090 -0.006 0.000 1.213 138 c CA -0.746 55.571 56.329 -0.019 0.000 2.363 138 c CB 1.928 44.402 42.510 -0.060 0.000 2.397 138 c HN -0.055 nan 8.230 nan 0.000 0.573 139 V N 1.838 121.794 119.914 0.070 0.000 2.604 139 V HA 0.881 5.001 4.120 -0.000 0.000 0.305 139 V C 0.414 176.635 176.094 0.213 0.000 1.043 139 V CA 0.628 62.971 62.300 0.071 0.000 0.888 139 V CB 0.958 32.752 31.823 -0.048 0.000 0.995 139 V HN 1.468 nan 8.190 nan 0.000 0.429 140 G N 3.159 112.031 108.800 0.120 0.000 2.730 140 G HA2 0.079 4.039 3.960 -0.000 0.000 0.686 140 G HA3 0.079 4.039 3.960 -0.000 0.000 0.686 140 G C -1.207 173.800 174.900 0.179 0.000 1.343 140 G CA -0.353 44.848 45.100 0.169 0.000 0.826 140 G HN 0.999 nan 8.290 nan 0.000 0.582 141 V N 0.919 120.900 119.914 0.110 0.000 2.823 141 V HA 0.554 4.674 4.120 -0.000 0.000 0.312 141 V C -0.174 175.947 176.094 0.044 0.000 1.072 141 V CA -0.499 61.837 62.300 0.061 0.000 0.937 141 V CB 1.970 33.751 31.823 -0.071 0.000 1.013 141 V HN 0.975 nan 8.190 nan 0.000 0.430 142 D N 2.869 123.295 120.400 0.042 0.000 2.348 142 D HA 0.241 4.881 4.640 -0.000 0.000 0.259 142 D C 0.966 177.375 176.300 0.181 0.000 1.296 142 D CA 0.344 54.420 54.000 0.126 0.000 0.931 142 D CB 1.621 42.489 40.800 0.112 0.000 1.067 142 D HN 0.665 nan 8.370 nan 0.000 0.503 143 A N 4.385 127.327 122.820 0.202 0.000 2.121 143 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 143 A C 1.742 179.523 177.584 0.328 0.000 1.154 143 A CA 0.612 52.744 52.037 0.159 0.000 0.679 143 A CB -0.197 18.878 19.000 0.125 0.000 0.795 143 A HN 0.521 nan 8.150 nan 0.000 0.458 144 N N -0.392 118.537 118.700 0.383 0.000 2.322 144 N HA 0.110 4.850 4.740 -0.000 0.000 0.216 144 N C 0.770 176.539 175.510 0.433 0.000 1.144 144 N CA 0.148 53.483 53.050 0.474 0.000 0.830 144 N CB -0.121 38.554 38.487 0.313 0.000 1.034 144 N HN 0.430 nan 8.380 nan 0.000 0.484 145 R N -1.152 119.572 120.500 0.373 0.000 2.572 145 R HA 0.250 4.590 4.340 -0.000 0.000 0.370 145 R C 0.648 177.134 176.300 0.311 0.000 1.005 145 R CA -0.070 56.204 56.100 0.290 0.000 1.146 145 R CB 0.207 30.616 30.300 0.181 0.000 1.390 145 R HN 0.152 nan 8.270 nan 0.000 0.553 146 N N -0.067 118.825 118.700 0.320 0.000 2.236 146 N HA 0.018 4.758 4.740 -0.000 0.000 0.196 146 N C -0.522 175.038 175.510 0.083 0.000 1.114 146 N CA -0.116 53.055 53.050 0.202 0.000 0.859 146 N CB 0.456 38.904 38.487 -0.065 0.000 0.982 146 N HN 0.026 nan 8.380 nan 0.000 0.493 147 W N 1.298 122.643 121.300 0.076 0.000 2.184 147 W HA 0.165 4.825 4.660 -0.000 0.000 0.338 147 W C 0.679 177.224 176.519 0.043 0.000 1.257 147 W CA -0.450 56.866 57.345 -0.048 0.000 1.243 147 W CB 0.258 29.701 29.460 -0.029 0.000 1.122 147 W HN -0.047 nan 8.180 nan 0.000 0.585 148 D N 1.844 122.368 120.400 0.206 0.000 2.671 148 D HA 0.348 4.988 4.640 -0.000 0.000 0.228 148 D C -0.825 175.646 176.300 0.285 0.000 1.102 148 D CA 0.204 54.329 54.000 0.208 0.000 1.044 148 D CB -0.611 40.288 40.800 0.164 0.000 1.113 148 D HN 0.348 nan 8.370 nan 0.000 0.480 149 A N 0.751 123.664 122.820 0.155 0.000 2.679 149 A HA 0.575 4.895 4.320 -0.000 0.000 0.288 149 A C 0.934 178.163 177.584 -0.591 0.000 1.160 149 A CA -0.283 51.658 52.037 -0.160 0.000 0.763 149 A CB 0.575 19.631 19.000 0.093 0.000 1.270 149 A HN 0.395 nan 8.150 nan 0.000 0.417 150 G N 1.029 109.316 108.800 -0.854 0.000 2.225 150 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.267 150 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.267 150 G C 0.147 174.932 174.900 -0.192 0.000 1.024 150 G CA 0.478 45.200 45.100 -0.630 0.000 0.784 150 G HN 1.800 nan 8.290 nan 0.000 0.507 151 F N 0.775 120.605 119.950 -0.199 0.000 2.623 151 F HA 0.366 4.893 4.527 -0.000 0.000 0.383 151 F C 1.569 177.248 175.800 -0.203 0.000 1.077 151 F CA 1.501 59.410 58.000 -0.151 0.000 1.268 151 F CB 0.447 39.373 39.000 -0.122 0.000 1.053 151 F HN 1.112 nan 8.300 nan 0.000 0.571 152 G N 3.890 111.897 108.800 -1.322 0.000 2.184 152 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 152 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 152 G C 0.527 175.196 174.900 -0.385 0.000 0.975 152 G CA 0.379 44.803 45.100 -1.128 0.000 0.642 152 G HN 0.713 nan 8.290 nan 0.000 0.536 153 K N 0.609 120.873 120.400 -0.226 0.000 2.118 153 K HA 0.653 4.972 4.320 -0.000 0.000 0.240 153 K C 1.095 177.679 176.600 -0.027 0.000 1.035 153 K CA -0.221 56.023 56.287 -0.071 0.000 0.899 153 K CB 0.521 33.019 32.500 -0.002 0.000 1.085 153 K HN 0.618 nan 8.250 nan 0.000 0.498 154 A N 0.170 122.994 122.820 0.006 0.000 2.587 154 A HA 0.309 4.629 4.320 -0.000 0.000 0.233 154 A C 1.060 178.658 177.584 0.023 0.000 1.049 154 A CA 1.071 53.114 52.037 0.011 0.000 0.754 154 A CB -0.824 18.184 19.000 0.013 0.000 0.977 154 A HN 0.901 nan 8.150 nan 0.000 0.509 155 G N -0.312 108.490 108.800 0.003 0.000 2.168 155 G HA2 0.377 4.337 3.960 -0.000 0.000 0.197 155 G HA3 0.377 4.337 3.960 -0.000 0.000 0.197 155 G C 0.137 175.031 174.900 -0.008 0.000 0.997 155 G CA 0.459 45.557 45.100 -0.002 0.000 0.658 155 G HN 2.490 nan 8.290 nan 0.000 0.513 156 A N -1.069 121.751 122.820 -0.000 0.000 2.609 156 A HA 0.925 5.245 4.320 -0.000 0.000 0.291 156 A C -0.261 177.327 177.584 0.006 0.000 1.096 156 A CA 0.518 52.565 52.037 0.015 0.000 0.684 156 A CB 1.240 20.285 19.000 0.074 0.000 1.282 156 A HN 1.649 nan 8.150 nan 0.000 0.412 157 S N -0.381 115.275 115.700 -0.075 0.000 2.525 157 S HA 0.503 4.973 4.470 -0.000 0.000 0.290 157 S C 1.113 175.502 174.600 -0.352 0.000 1.152 157 S CA 0.220 58.346 58.200 -0.123 0.000 1.072 157 S CB 1.006 64.155 63.200 -0.084 0.000 1.027 157 S HN 1.644 nan 8.310 nan 0.000 0.500 158 S N 2.381 117.966 115.700 -0.191 0.000 2.558 158 S HA 0.097 4.567 4.470 -0.000 0.000 0.217 158 S C 0.572 175.153 174.600 -0.031 0.000 0.975 158 S CA -0.029 58.092 58.200 -0.132 0.000 0.912 158 S CB -0.421 62.838 63.200 0.097 0.000 0.776 158 S HN 0.802 nan 8.310 nan 0.000 0.526 159 S N 1.860 117.486 115.700 -0.123 0.000 2.452 159 S HA 0.453 4.923 4.470 -0.000 0.000 0.284 159 S C -2.136 172.077 174.600 -0.645 0.000 1.171 159 S CA -1.327 56.710 58.200 -0.270 0.000 1.064 159 S CB 1.219 64.314 63.200 -0.175 0.000 0.967 159 S HN -0.029 nan 8.310 nan 0.000 0.484 160 P HA -0.071 nan 4.420 nan 0.000 0.218 160 P C 0.758 177.691 177.300 -0.611 0.000 1.146 160 P CA 0.920 63.182 63.100 -1.395 0.000 0.820 160 P CB -0.096 31.166 31.700 -0.729 0.000 0.778 161 c N -2.038 116.349 118.600 -0.356 0.000 2.500 161 c HA 0.134 4.703 4.570 -0.000 0.000 0.273 161 c C 1.609 175.613 174.090 -0.144 0.000 1.428 161 c CA -0.028 56.190 56.329 -0.185 0.000 1.766 161 c CB -1.479 40.953 42.510 -0.130 0.000 1.817 161 c HN 0.228 nan 8.230 nan 0.000 0.543 162 S N 0.727 116.335 115.700 -0.153 0.000 2.576 162 S HA 0.041 4.511 4.470 -0.000 0.000 0.276 162 S C 1.206 175.743 174.600 -0.104 0.000 1.339 162 S CA -0.130 58.006 58.200 -0.105 0.000 1.039 162 S CB 0.461 63.612 63.200 -0.081 0.000 0.902 162 S HN 0.487 nan 8.310 nan 0.000 0.516 163 E N 1.550 121.668 120.200 -0.136 0.000 2.265 163 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 163 E C 1.194 177.710 176.600 -0.140 0.000 0.996 163 E CA 1.559 57.845 56.400 -0.190 0.000 0.832 163 E CB -0.107 29.478 29.700 -0.192 0.000 0.756 163 E HN 0.850 nan 8.360 nan 0.000 0.491 164 T N -2.383 112.119 114.554 -0.086 0.000 3.215 164 T HA 0.030 4.380 4.350 -0.000 0.000 0.271 164 T C 0.100 174.792 174.700 -0.013 0.000 1.012 164 T CA -0.629 61.439 62.100 -0.054 0.000 0.899 164 T CB -0.480 68.337 68.868 -0.085 0.000 1.089 164 T HN -0.030 nan 8.240 nan 0.000 0.552 165 Y N 4.522 124.728 120.300 -0.156 0.000 2.721 165 Y HA 0.134 4.684 4.550 -0.000 0.000 0.329 165 Y C 1.333 177.156 175.900 -0.128 0.000 1.211 165 Y CA -0.825 57.145 58.100 -0.217 0.000 1.512 165 Y CB 0.370 38.725 38.460 -0.175 0.000 1.249 165 Y HN 0.492 nan 8.280 nan 0.000 0.549 166 H N 3.639 122.489 119.070 -0.365 0.000 2.547 166 H HA 0.380 4.936 4.556 -0.000 0.000 0.272 166 H C 1.113 176.162 175.328 -0.464 0.000 0.989 166 H CA -0.241 55.590 56.048 -0.363 0.000 1.214 166 H CB -0.504 28.994 29.762 -0.440 0.000 1.389 166 H HN 0.898 nan 8.280 nan 0.000 0.577 167 G N -0.651 107.435 108.800 -1.190 0.000 2.757 167 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.638 167 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.638 167 G C 0.632 175.474 174.900 -0.097 0.000 1.344 167 G CA -0.060 44.562 45.100 -0.796 0.000 0.855 167 G HN 0.255 nan 8.290 nan 0.000 0.537 168 K N -0.826 119.544 120.400 -0.050 0.000 2.103 168 K HA 0.253 4.573 4.320 -0.000 0.000 0.204 168 K C 0.852 177.592 176.600 0.234 0.000 1.052 168 K CA 2.523 58.896 56.287 0.142 0.000 0.945 168 K CB -0.599 31.955 32.500 0.090 0.000 0.722 168 K HN 1.390 nan 8.250 nan 0.000 0.443 169 Y N -3.933 116.337 120.300 -0.050 0.000 2.656 169 Y HA 0.682 5.232 4.550 -0.000 0.000 0.334 169 Y C -0.658 174.596 175.900 -1.076 0.000 1.179 169 Y CA -1.943 55.870 58.100 -0.479 0.000 1.050 169 Y CB 0.622 38.924 38.460 -0.263 0.000 1.308 169 Y HN -0.073 nan 8.280 nan 0.000 0.456 170 A N 1.736 123.694 122.820 -1.437 0.000 2.511 170 A HA 0.277 4.597 4.320 -0.000 0.000 0.242 170 A C 0.420 177.724 177.584 -0.467 0.000 1.069 170 A CA 0.558 51.914 52.037 -1.135 0.000 0.763 170 A CB -1.148 17.420 19.000 -0.720 0.000 1.001 170 A HN 1.090 nan 8.150 nan 0.000 0.498 171 N N 0.332 118.758 118.700 -0.457 0.000 2.800 171 N HA -0.274 4.466 4.740 -0.000 0.000 0.250 171 N C 1.154 176.458 175.510 -0.342 0.000 1.078 171 N CA 0.808 53.616 53.050 -0.404 0.000 0.804 171 N CB -1.372 36.929 38.487 -0.309 0.000 1.135 171 N HN 0.971 nan 8.380 nan 0.000 0.565 172 S N -0.539 114.836 115.700 -0.541 0.000 2.399 172 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 172 S C 0.665 175.049 174.600 -0.359 0.000 1.022 172 S CA 0.840 58.602 58.200 -0.729 0.000 0.983 172 S CB 0.172 62.650 63.200 -1.204 0.000 0.803 172 S HN 0.213 nan 8.310 nan 0.000 0.480 173 E N 1.416 121.431 120.200 -0.309 0.000 2.259 173 E HA 0.217 4.567 4.350 -0.000 0.000 0.281 173 E C 0.945 177.445 176.600 -0.167 0.000 1.037 173 E CA -0.146 56.140 56.400 -0.190 0.000 0.854 173 E CB 1.612 31.210 29.700 -0.170 0.000 1.051 173 E HN 0.113 nan 8.360 nan 0.000 0.409 174 V N 3.800 123.673 119.914 -0.067 0.000 2.568 174 V HA -0.292 3.827 4.120 -0.000 0.000 0.253 174 V C 1.371 177.419 176.094 -0.076 0.000 1.072 174 V CA 2.037 64.304 62.300 -0.056 0.000 1.084 174 V CB -0.038 31.789 31.823 0.008 0.000 0.676 174 V HN 0.549 nan 8.190 nan 0.000 0.469 175 E N -0.370 119.796 120.200 -0.056 0.000 2.153 175 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 175 E C 2.005 178.525 176.600 -0.135 0.000 0.988 175 E CA 1.510 57.889 56.400 -0.035 0.000 0.811 175 E CB -0.221 29.495 29.700 0.027 0.000 0.746 175 E HN 0.566 nan 8.360 nan 0.000 0.466 176 V N 0.361 120.085 119.914 -0.318 0.000 2.374 176 V HA -0.125 3.995 4.120 -0.000 0.000 0.241 176 V C 2.099 177.784 176.094 -0.681 0.000 1.034 176 V CA 1.247 63.112 62.300 -0.724 0.000 1.037 176 V CB -0.329 30.871 31.823 -1.039 0.000 0.682 176 V HN 0.087 nan 8.190 nan 0.000 0.463 177 K N 1.119 121.244 120.400 -0.459 0.000 2.113 177 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 177 K C 2.255 178.728 176.600 -0.212 0.000 1.047 177 K CA 1.956 58.047 56.287 -0.327 0.000 0.928 177 K CB -0.711 31.669 32.500 -0.199 0.000 0.716 177 K HN 0.416 nan 8.250 nan 0.000 0.446 178 S N 0.189 115.802 115.700 -0.145 0.000 2.383 178 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 178 S C 1.878 176.464 174.600 -0.023 0.000 1.030 178 S CA 1.488 59.663 58.200 -0.043 0.000 1.002 178 S CB -0.298 62.897 63.200 -0.008 0.000 0.829 178 S HN 0.292 nan 8.310 nan 0.000 0.467 179 I N 0.776 121.279 120.570 -0.112 0.000 2.233 179 I HA -0.103 4.067 4.170 -0.000 0.000 0.243 179 I C 2.191 178.209 176.117 -0.165 0.000 1.093 179 I CA 0.642 61.851 61.300 -0.152 0.000 1.380 179 I CB -0.532 37.421 38.000 -0.079 0.000 1.067 179 I HN 0.115 nan 8.210 nan 0.000 0.413 180 V N 1.234 120.956 119.914 -0.321 0.000 2.252 180 V HA -0.348 3.771 4.120 -0.000 0.000 0.249 180 V C 2.146 178.241 176.094 0.002 0.000 1.056 180 V CA 2.257 64.356 62.300 -0.335 0.000 1.022 180 V CB -0.710 30.777 31.823 -0.559 0.000 0.641 180 V HN 0.419 nan 8.190 nan 0.000 0.445 181 D N -0.776 119.620 120.400 -0.007 0.000 2.104 181 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 181 D C 1.887 178.262 176.300 0.126 0.000 0.994 181 D CA 1.419 55.459 54.000 0.068 0.000 0.830 181 D CB -0.407 40.426 40.800 0.056 0.000 0.959 181 D HN 0.459 nan 8.370 nan 0.000 0.452 182 F N 1.308 121.262 119.950 0.006 0.000 2.102 182 F HA -0.206 4.321 4.527 0.000 0.000 0.298 182 F C 2.244 178.101 175.800 0.095 0.000 1.105 182 F CA 1.041 59.069 58.000 0.048 0.000 1.239 182 F CB -0.205 38.809 39.000 0.024 0.000 0.991 182 F HN -0.214 nan 8.300 nan 0.000 0.474 183 V N 0.552 120.536 119.914 0.117 0.000 2.358 183 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 183 V C 2.348 178.573 176.094 0.219 0.000 1.047 183 V CA 2.101 64.452 62.300 0.086 0.000 1.035 183 V CB -0.627 31.209 31.823 0.023 0.000 0.658 183 V HN 0.262 nan 8.190 nan 0.000 0.452 184 K N -0.236 120.293 120.400 0.215 0.000 2.057 184 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 184 K C 1.924 178.585 176.600 0.102 0.000 1.049 184 K CA 1.673 58.063 56.287 0.172 0.000 0.931 184 K CB -0.333 32.275 32.500 0.180 0.000 0.714 184 K HN 0.429 nan 8.250 nan 0.000 0.440 185 D N -0.098 120.333 120.400 0.051 0.000 2.123 185 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 185 D C 1.868 178.149 176.300 -0.031 0.000 0.992 185 D CA 1.110 55.105 54.000 -0.008 0.000 0.833 185 D CB -0.269 40.499 40.800 -0.053 0.000 0.954 185 D HN 0.285 nan 8.370 nan 0.000 0.455 186 H N 0.091 119.068 119.070 -0.155 0.000 2.326 186 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 186 H C 1.529 176.825 175.328 -0.053 0.000 1.081 186 H CA 2.172 58.118 56.048 -0.171 0.000 1.334 186 H CB -0.006 29.633 29.762 -0.205 0.000 1.385 186 H HN 0.258 nan 8.280 nan 0.000 0.504 187 G N 0.738 109.696 108.800 0.264 0.000 2.184 187 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.264 187 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.264 187 G C 0.630 175.651 174.900 0.201 0.000 0.975 187 G CA 0.771 45.972 45.100 0.169 0.000 0.642 187 G HN 0.565 nan 8.290 nan 0.000 0.536 188 N N -0.581 118.349 118.700 0.382 0.000 2.451 188 N HA 0.364 5.104 4.740 -0.000 0.000 0.271 188 N C -0.359 175.254 175.510 0.173 0.000 1.410 188 N CA -0.611 52.581 53.050 0.237 0.000 0.884 188 N CB 0.047 38.600 38.487 0.109 0.000 1.332 188 N HN 0.149 nan 8.380 nan 0.000 0.498 189 F N 0.903 120.974 119.950 0.202 0.000 2.456 189 F HA 0.265 4.792 4.527 -0.000 0.000 0.358 189 F C 1.681 177.604 175.800 0.205 0.000 1.095 189 F CA -0.035 58.068 58.000 0.171 0.000 1.216 189 F CB 1.224 40.328 39.000 0.175 0.000 1.125 189 F HN -0.135 nan 8.300 nan 0.000 0.549 190 K N 2.217 122.858 120.400 0.401 0.000 2.370 190 K HA 0.406 4.726 4.320 -0.000 0.000 0.194 190 K C 0.053 176.953 176.600 0.499 0.000 1.070 190 K CA 0.286 56.797 56.287 0.374 0.000 0.998 190 K CB 0.609 33.291 32.500 0.304 0.000 0.911 190 K HN 0.515 nan 8.250 nan 0.000 0.533 191 A N 0.737 123.891 122.820 0.557 0.000 2.475 191 A HA 0.723 5.043 4.320 -0.000 0.000 0.301 191 A C -1.803 176.202 177.584 0.702 0.000 1.059 191 A CA -0.570 51.834 52.037 0.612 0.000 0.710 191 A CB 1.260 20.571 19.000 0.518 0.000 1.288 191 A HN 0.092 nan 8.150 nan 0.000 0.408 192 F N 2.231 122.482 119.950 0.501 0.000 2.671 192 F HA 0.613 5.140 4.527 -0.000 0.000 0.332 192 F C -1.618 174.498 175.800 0.527 0.000 1.189 192 F CA -0.626 57.687 58.000 0.522 0.000 0.988 192 F CB 1.231 40.434 39.000 0.337 0.000 1.258 192 F HN 0.459 nan 8.300 nan 0.000 0.471 193 L N 5.052 126.575 121.223 0.500 0.000 2.333 193 L HA 0.596 4.936 4.340 -0.000 0.000 0.280 193 L C -0.341 176.777 176.870 0.413 0.000 1.004 193 L CA -0.709 54.456 54.840 0.543 0.000 0.820 193 L CB 1.926 44.295 42.059 0.517 0.000 1.247 193 L HN 0.432 nan 8.230 nan 0.000 0.416 194 S N 4.241 120.259 115.700 0.531 0.000 2.449 194 S HA 0.618 5.088 4.470 -0.000 0.000 0.310 194 S C -0.311 174.617 174.600 0.547 0.000 1.096 194 S CA -0.529 57.964 58.200 0.489 0.000 1.095 194 S CB 1.343 64.880 63.200 0.561 0.000 1.007 194 S HN 0.279 nan 8.310 nan 0.000 0.474 195 I N 4.400 125.186 120.570 0.361 0.000 2.339 195 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 195 I C 0.372 176.600 176.117 0.185 0.000 0.994 195 I CA -0.271 61.223 61.300 0.322 0.000 1.191 195 I CB 0.608 38.692 38.000 0.139 0.000 1.343 195 I HN 0.626 nan 8.210 nan 0.000 0.458 196 H N 3.114 122.356 119.070 0.287 0.000 2.908 196 H HA 0.671 5.227 4.556 -0.000 0.000 0.350 196 H C -0.461 175.053 175.328 0.309 0.000 1.217 196 H CA -0.569 55.657 56.048 0.297 0.000 1.168 196 H CB 2.707 32.652 29.762 0.305 0.000 1.891 196 H HN 0.628 nan 8.280 nan 0.000 0.566 197 S N 0.111 116.105 115.700 0.489 0.000 2.618 197 S HA 0.586 5.056 4.470 -0.000 0.000 0.277 197 S C -1.399 173.456 174.600 0.426 0.000 1.138 197 S CA -0.823 57.630 58.200 0.422 0.000 0.844 197 S CB 2.066 65.516 63.200 0.417 0.000 1.127 197 S HN 0.630 nan 8.310 nan 0.000 0.474 198 Y N -1.619 118.736 120.300 0.092 0.000 2.633 198 Y HA 0.914 5.463 4.550 -0.000 0.000 0.339 198 Y C 0.542 176.405 175.900 -0.060 0.000 1.045 198 Y CA -0.819 57.271 58.100 -0.016 0.000 1.098 198 Y CB 1.551 39.911 38.460 -0.165 0.000 1.296 198 Y HN 0.713 nan 8.280 nan 0.000 0.494 199 S N -1.166 114.535 115.700 0.002 0.000 4.058 199 S HA -0.101 4.369 4.470 -0.000 0.000 0.080 199 S C -0.582 173.904 174.600 -0.191 0.000 0.810 199 S CA 0.079 58.219 58.200 -0.100 0.000 1.288 199 S CB -0.744 62.309 63.200 -0.245 0.000 0.718 199 S HN 0.799 nan 8.310 nan 0.000 0.739 200 Q N 0.558 120.151 119.800 -0.345 0.000 2.456 200 Q HA -0.147 4.193 4.340 -0.000 0.000 0.325 200 Q C -1.125 174.351 176.000 -0.874 0.000 1.453 200 Q CA 0.831 56.023 55.803 -1.019 0.000 0.848 200 Q CB -1.402 26.916 28.738 -0.702 0.000 1.123 200 Q HN 0.607 nan 8.270 nan 0.000 0.374 201 L N 0.719 121.662 121.223 -0.467 0.000 2.401 201 L HA 0.746 5.086 4.340 -0.000 0.000 0.266 201 L C -0.743 176.249 176.870 0.203 0.000 0.991 201 L CA -1.231 53.571 54.840 -0.064 0.000 0.818 201 L CB 1.526 43.526 42.059 -0.098 0.000 1.321 201 L HN 0.138 nan 8.230 nan 0.000 0.413 202 L N 3.832 125.183 121.223 0.213 0.000 2.343 202 L HA 0.634 4.974 4.340 -0.000 0.000 0.278 202 L C -1.237 175.672 176.870 0.064 0.000 0.996 202 L CA -0.057 54.782 54.840 -0.001 0.000 0.831 202 L CB 1.304 43.259 42.059 -0.173 0.000 1.232 202 L HN 0.426 nan 8.230 nan 0.000 0.413 203 L N 5.720 126.968 121.223 0.042 0.000 2.362 203 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 203 L C -0.904 175.987 176.870 0.035 0.000 1.002 203 L CA -0.892 53.916 54.840 -0.055 0.000 0.818 203 L CB 1.737 43.732 42.059 -0.107 0.000 1.298 203 L HN 0.622 nan 8.230 nan 0.000 0.420 204 Y N 0.926 121.190 120.300 -0.060 0.000 2.650 204 Y HA 0.818 5.367 4.550 -0.000 0.000 0.331 204 Y C -2.793 172.909 175.900 -0.329 0.000 1.082 204 Y CA -3.650 54.264 58.100 -0.310 0.000 1.171 204 Y CB -0.149 38.030 38.460 -0.467 0.000 1.326 204 Y HN 0.274 nan 8.280 nan 0.000 0.513 205 P HA 0.168 nan 4.420 nan 0.000 0.274 205 P C -1.483 175.539 177.300 -0.463 0.000 1.246 205 P CA 0.095 62.919 63.100 -0.460 0.000 0.795 205 P CB 0.433 31.597 31.700 -0.893 0.000 1.006 206 Y N -1.307 118.873 120.300 -0.201 0.000 2.567 206 Y HA 0.524 5.074 4.550 -0.000 0.000 0.333 206 Y C 1.790 177.606 175.900 -0.140 0.000 1.106 206 Y CA -0.071 57.919 58.100 -0.183 0.000 1.157 206 Y CB 0.912 39.168 38.460 -0.341 0.000 1.277 206 Y HN 0.405 nan 8.280 nan 0.000 0.490 207 G N -0.278 108.620 108.800 0.163 0.000 2.510 207 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.212 207 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.212 207 G C 1.087 176.070 174.900 0.138 0.000 1.151 207 G CA 0.529 45.708 45.100 0.132 0.000 0.817 207 G HN 0.788 nan 8.290 nan 0.000 0.534 208 Y N 0.209 120.559 120.300 0.085 0.000 2.517 208 Y HA 0.427 4.977 4.550 -0.000 0.000 0.281 208 Y C 0.781 176.667 175.900 -0.023 0.000 1.125 208 Y CA 0.460 58.573 58.100 0.021 0.000 1.283 208 Y CB -0.124 38.337 38.460 0.003 0.000 1.042 208 Y HN 0.032 nan 8.280 nan 0.000 0.547 209 T N 0.035 114.235 114.554 -0.590 0.000 2.909 209 T HA 0.280 4.630 4.350 -0.000 0.000 0.299 209 T C 0.771 175.328 174.700 -0.238 0.000 1.073 209 T CA -0.060 61.744 62.100 -0.492 0.000 0.999 209 T CB 1.525 69.874 68.868 -0.866 0.000 1.098 209 T HN 0.294 nan 8.240 nan 0.000 0.477 210 T N 0.926 115.400 114.554 -0.134 0.000 3.118 210 T HA 0.091 4.441 4.350 -0.000 0.000 0.260 210 T C 0.873 175.548 174.700 -0.042 0.000 1.139 210 T CA 0.192 62.252 62.100 -0.066 0.000 1.085 210 T CB -0.250 68.592 68.868 -0.044 0.000 0.934 210 T HN 0.686 nan 8.240 nan 0.000 0.518 211 Q N 2.952 122.716 119.800 -0.059 0.000 2.263 211 Q HA 0.141 4.481 4.340 -0.000 0.000 0.289 211 Q C -0.253 175.796 176.000 0.082 0.000 1.061 211 Q CA -0.410 55.395 55.803 0.004 0.000 0.927 211 Q CB 0.406 29.131 28.738 -0.022 0.000 1.154 211 Q HN 0.567 nan 8.270 nan 0.000 0.378 212 S N 4.791 120.517 115.700 0.043 0.000 2.531 212 S HA 0.254 4.724 4.470 -0.000 0.000 0.279 212 S C 0.570 175.174 174.600 0.007 0.000 1.305 212 S CA -0.844 57.367 58.200 0.019 0.000 1.058 212 S CB 0.058 63.262 63.200 0.008 0.000 0.899 212 S HN 0.619 nan 8.310 nan 0.000 0.493 213 I N -0.322 120.167 120.570 -0.135 0.000 2.813 213 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 213 I C -1.880 174.195 176.117 -0.070 0.000 1.196 213 I CA -1.779 59.386 61.300 -0.223 0.000 1.421 213 I CB -0.246 37.280 38.000 -0.790 0.000 1.365 213 I HN 0.321 nan 8.210 nan 0.000 0.591 214 P HA -0.145 nan 4.420 nan 0.000 0.218 214 P C 0.353 177.654 177.300 0.001 0.000 1.146 214 P CA 1.386 64.513 63.100 0.044 0.000 0.813 214 P CB -0.000 31.748 31.700 0.081 0.000 0.778 215 D N -1.210 119.185 120.400 -0.007 0.000 2.395 215 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 215 D C 1.527 177.706 176.300 -0.202 0.000 1.146 215 D CA -0.008 53.944 54.000 -0.080 0.000 0.830 215 D CB 0.097 40.864 40.800 -0.055 0.000 0.958 215 D HN 0.248 nan 8.370 nan 0.000 0.501 216 K N 0.834 121.108 120.400 -0.209 0.000 2.020 216 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 216 K C 1.664 178.099 176.600 -0.274 0.000 1.050 216 K CA 1.437 57.547 56.287 -0.295 0.000 0.929 216 K CB 0.123 32.543 32.500 -0.133 0.000 0.714 216 K HN -0.114 nan 8.250 nan 0.000 0.443 217 T N 0.818 115.291 114.554 -0.135 0.000 2.684 217 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 217 T C 1.686 176.333 174.700 -0.088 0.000 1.036 217 T CA 1.840 63.892 62.100 -0.080 0.000 1.148 217 T CB -0.243 68.604 68.868 -0.034 0.000 0.863 217 T HN 0.464 nan 8.240 nan 0.000 0.436 218 E N 0.519 120.668 120.200 -0.085 0.000 2.051 218 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 218 E C 2.206 178.769 176.600 -0.061 0.000 0.991 218 E CA 0.852 57.230 56.400 -0.036 0.000 0.799 218 E CB -0.178 29.523 29.700 0.002 0.000 0.748 218 E HN 0.408 nan 8.360 nan 0.000 0.449 219 L N 1.195 122.297 121.223 -0.201 0.000 2.141 219 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 219 L C 2.656 179.376 176.870 -0.250 0.000 1.094 219 L CA 0.919 55.638 54.840 -0.202 0.000 0.763 219 L CB -0.766 40.940 42.059 -0.589 0.000 0.908 219 L HN 0.353 nan 8.230 nan 0.000 0.437 220 N N 0.445 118.887 118.700 -0.430 0.000 2.120 220 N HA -0.266 4.474 4.740 -0.000 0.000 0.188 220 N C 1.947 177.484 175.510 0.046 0.000 1.024 220 N CA 1.540 54.553 53.050 -0.061 0.000 0.852 220 N CB 0.171 38.682 38.487 0.039 0.000 1.003 220 N HN 0.329 nan 8.380 nan 0.000 0.424 221 Q N 0.694 120.479 119.800 -0.025 0.000 2.079 221 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 221 Q C 2.018 177.922 176.000 -0.159 0.000 0.974 221 Q CA 1.294 57.068 55.803 -0.048 0.000 0.840 221 Q CB -0.117 28.613 28.738 -0.013 0.000 0.898 221 Q HN 0.146 nan 8.270 nan 0.000 0.430 222 V N 0.849 120.652 119.914 -0.185 0.000 2.343 222 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 222 V C 2.326 178.186 176.094 -0.390 0.000 1.051 222 V CA 1.824 63.874 62.300 -0.417 0.000 1.036 222 V CB -1.272 30.421 31.823 -0.216 0.000 0.654 222 V HN 0.553 nan 8.190 nan 0.000 0.451 223 A N -0.178 122.512 122.820 -0.216 0.000 1.902 223 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 223 A C 2.351 179.568 177.584 -0.612 0.000 1.181 223 A CA 2.119 53.979 52.037 -0.296 0.000 0.623 223 A CB -0.508 18.576 19.000 0.141 0.000 0.818 223 A HN 0.538 nan 8.150 nan 0.000 0.443 224 K N -0.317 119.633 120.400 -0.751 0.000 2.032 224 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 224 K C 2.313 178.669 176.600 -0.407 0.000 1.048 224 K CA 1.811 57.605 56.287 -0.821 0.000 0.927 224 K CB -0.278 31.999 32.500 -0.372 0.000 0.712 224 K HN 0.406 nan 8.250 nan 0.000 0.441 225 S N -0.282 115.242 115.700 -0.294 0.000 2.368 225 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 225 S C 1.953 176.440 174.600 -0.189 0.000 1.029 225 S CA 1.145 59.237 58.200 -0.180 0.000 0.988 225 S CB -0.282 62.850 63.200 -0.114 0.000 0.838 225 S HN 0.491 nan 8.310 nan 0.000 0.462 226 A N 1.272 123.934 122.820 -0.264 0.000 1.902 226 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 226 A C 2.415 179.877 177.584 -0.203 0.000 1.181 226 A CA 1.845 53.748 52.037 -0.225 0.000 0.623 226 A CB -1.173 17.658 19.000 -0.281 0.000 0.818 226 A HN 0.900 nan 8.150 nan 0.000 0.443 227 V N -2.410 117.353 119.914 -0.251 0.000 2.427 227 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 227 V C 2.480 178.507 176.094 -0.111 0.000 1.051 227 V CA 1.835 64.024 62.300 -0.186 0.000 1.048 227 V CB -1.419 30.342 31.823 -0.104 0.000 0.666 227 V HN 0.492 nan 8.190 nan 0.000 0.456 228 A N 0.832 123.584 122.820 -0.113 0.000 1.898 228 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 228 A C 2.533 180.079 177.584 -0.062 0.000 1.181 228 A CA 2.301 54.302 52.037 -0.061 0.000 0.620 228 A CB -1.140 17.826 19.000 -0.057 0.000 0.819 228 A HN 0.955 nan 8.150 nan 0.000 0.442 229 A N -0.177 122.591 122.820 -0.086 0.000 1.883 229 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 229 A C 2.241 179.775 177.584 -0.083 0.000 1.186 229 A CA 1.633 53.617 52.037 -0.088 0.000 0.624 229 A CB -0.766 18.168 19.000 -0.111 0.000 0.822 229 A HN 0.660 nan 8.150 nan 0.000 0.444 230 L N -0.474 120.690 121.223 -0.099 0.000 2.012 230 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 230 L C 2.546 179.398 176.870 -0.028 0.000 1.073 230 L CA 2.455 57.241 54.840 -0.089 0.000 0.748 230 L CB -0.294 41.640 42.059 -0.209 0.000 0.891 230 L HN 0.483 nan 8.230 nan 0.000 0.431 231 K N -0.429 119.961 120.400 -0.017 0.000 2.209 231 K HA -0.189 4.131 4.320 -0.000 0.000 0.204 231 K C 2.150 178.761 176.600 0.018 0.000 1.048 231 K CA 1.424 57.734 56.287 0.039 0.000 0.940 231 K CB -0.112 32.417 32.500 0.049 0.000 0.729 231 K HN 0.588 nan 8.250 nan 0.000 0.451 232 S N 0.326 116.014 115.700 -0.020 0.000 2.442 232 S HA -0.151 4.319 4.470 -0.000 0.000 0.236 232 S C 1.797 176.349 174.600 -0.080 0.000 1.007 232 S CA 0.775 58.951 58.200 -0.040 0.000 0.965 232 S CB -0.166 63.004 63.200 -0.050 0.000 0.773 232 S HN 0.257 nan 8.310 nan 0.000 0.504 233 L N -0.259 120.899 121.223 -0.108 0.000 2.071 233 L HA 0.334 4.674 4.340 -0.000 0.000 0.201 233 L C 1.349 177.951 176.870 -0.447 0.000 1.076 233 L CA 1.583 56.243 54.840 -0.300 0.000 0.755 233 L CB -0.450 41.428 42.059 -0.302 0.000 0.915 233 L HN 0.361 nan 8.230 nan 0.000 0.445 234 Y N -1.188 119.126 120.300 0.024 0.000 2.588 234 Y HA 0.466 5.016 4.550 -0.000 0.000 0.247 234 Y C 1.454 177.379 175.900 0.041 0.000 1.157 234 Y CA 0.032 58.150 58.100 0.031 0.000 1.215 234 Y CB 0.359 38.838 38.460 0.032 0.000 1.245 234 Y HN 0.196 nan 8.280 nan 0.000 0.534 235 G N 0.667 109.553 108.800 0.144 0.000 2.143 235 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 235 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 235 G C 0.129 175.116 174.900 0.145 0.000 0.991 235 G CA 0.397 45.568 45.100 0.118 0.000 0.689 235 G HN 0.235 nan 8.290 nan 0.000 0.522 236 T N 1.653 116.320 114.554 0.189 0.000 2.817 236 T HA 0.447 4.797 4.350 -0.000 0.000 0.295 236 T C 0.625 175.482 174.700 0.262 0.000 0.958 236 T CA 0.699 62.934 62.100 0.225 0.000 1.157 236 T CB 1.156 70.194 68.868 0.282 0.000 0.898 236 T HN 0.293 nan 8.240 nan 0.000 0.536 237 S N 3.237 119.079 115.700 0.236 0.000 2.422 237 S HA 0.407 4.876 4.470 -0.000 0.000 0.298 237 S C -0.785 173.997 174.600 0.302 0.000 1.118 237 S CA -0.631 57.706 58.200 0.228 0.000 1.083 237 S CB 0.111 63.391 63.200 0.134 0.000 0.971 237 S HN 0.501 nan 8.310 nan 0.000 0.478 238 Y N 2.104 122.465 120.300 0.103 0.000 2.387 238 Y HA 0.413 4.963 4.550 -0.000 0.000 0.336 238 Y C 0.727 176.709 175.900 0.137 0.000 1.067 238 Y CA -0.998 57.170 58.100 0.112 0.000 1.114 238 Y CB 1.098 39.630 38.460 0.119 0.000 1.208 238 Y HN 0.456 nan 8.280 nan 0.000 0.458 239 K N 2.774 123.282 120.400 0.180 0.000 2.087 239 K HA 0.483 4.803 4.320 -0.000 0.000 0.255 239 K C -1.481 175.245 176.600 0.210 0.000 0.988 239 K CA -0.714 55.646 56.287 0.121 0.000 0.915 239 K CB 1.333 33.814 32.500 -0.031 0.000 1.043 239 K HN 0.658 nan 8.250 nan 0.000 0.457 240 Y N -2.762 117.549 120.300 0.017 0.000 2.571 240 Y HA 0.720 5.270 4.550 -0.000 0.000 0.341 240 Y C -0.284 175.585 175.900 -0.052 0.000 1.076 240 Y CA -0.964 57.138 58.100 0.004 0.000 1.029 240 Y CB 1.830 40.335 38.460 0.075 0.000 1.308 240 Y HN 0.749 nan 8.280 nan 0.000 0.461 241 G N 0.476 109.200 108.800 -0.127 0.000 2.343 241 G HA2 0.404 4.364 3.960 -0.000 0.000 0.289 241 G HA3 0.404 4.364 3.960 -0.000 0.000 0.289 241 G C -1.270 172.983 174.900 -1.079 0.000 1.295 241 G CA -0.593 44.224 45.100 -0.472 0.000 0.869 241 G HN 1.337 nan 8.290 nan 0.000 0.522 242 S N -0.771 114.334 115.700 -0.990 0.000 2.584 242 S HA 0.414 4.883 4.470 -0.000 0.000 0.270 242 S C 1.699 176.042 174.600 -0.429 0.000 1.346 242 S CA 0.145 57.880 58.200 -0.774 0.000 1.018 242 S CB 0.851 63.832 63.200 -0.365 0.000 0.899 242 S HN 0.701 nan 8.310 nan 0.000 0.542 243 I N 1.318 121.705 120.570 -0.305 0.000 2.127 243 I HA -0.193 3.977 4.170 -0.000 0.000 0.241 243 I C 2.426 178.448 176.117 -0.158 0.000 1.075 243 I CA 1.710 62.889 61.300 -0.201 0.000 1.334 243 I CB -0.401 37.539 38.000 -0.100 0.000 1.040 243 I HN 0.733 nan 8.210 nan 0.000 0.405 244 I N 0.607 121.118 120.570 -0.099 0.000 2.286 244 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 244 I C 2.638 178.712 176.117 -0.071 0.000 1.115 244 I CA 2.067 63.340 61.300 -0.046 0.000 1.392 244 I CB -0.073 37.912 38.000 -0.025 0.000 1.065 244 I HN 0.426 nan 8.210 nan 0.000 0.418 245 T N -3.852 110.632 114.554 -0.115 0.000 3.014 245 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 245 T C 1.603 176.223 174.700 -0.133 0.000 1.078 245 T CA 1.328 63.362 62.100 -0.109 0.000 1.135 245 T CB -0.419 68.381 68.868 -0.113 0.000 0.895 245 T HN 0.245 nan 8.240 nan 0.000 0.480 246 T N 0.652 115.097 114.554 -0.183 0.000 3.010 246 T HA 0.350 4.699 4.350 -0.000 0.000 0.252 246 T C 1.453 176.028 174.700 -0.209 0.000 1.047 246 T CA 0.561 62.543 62.100 -0.197 0.000 1.140 246 T CB 0.060 68.790 68.868 -0.230 0.000 0.885 246 T HN 0.303 nan 8.240 nan 0.000 0.464 247 I N -0.577 119.831 120.570 -0.270 0.000 3.674 247 I HA 0.331 4.501 4.170 -0.000 0.000 0.248 247 I C -1.376 174.557 176.117 -0.306 0.000 1.134 247 I CA 0.075 61.129 61.300 -0.411 0.000 1.519 247 I CB 0.940 38.531 38.000 -0.681 0.000 1.598 247 I HN 0.265 nan 8.210 nan 0.000 0.442 248 Y N -0.489 119.777 120.300 -0.057 0.000 2.732 248 Y HA 0.401 4.951 4.550 -0.000 0.000 0.342 248 Y C -0.555 175.329 175.900 -0.028 0.000 1.203 248 Y CA -1.856 56.220 58.100 -0.040 0.000 1.092 248 Y CB -0.317 38.123 38.460 -0.033 0.000 1.345 248 Y HN 0.233 nan 8.280 nan 0.000 0.458 249 Q N 1.692 121.633 119.800 0.234 0.000 2.300 249 Q HA 0.556 4.896 4.340 -0.000 0.000 0.280 249 Q C -0.989 175.128 176.000 0.196 0.000 1.033 249 Q CA 0.626 56.523 55.803 0.156 0.000 0.903 249 Q CB 0.432 29.216 28.738 0.078 0.000 1.195 249 Q HN 1.013 nan 8.270 nan 0.000 0.386 250 A N 3.376 126.316 122.820 0.200 0.000 2.465 250 A HA 0.531 4.851 4.320 -0.000 0.000 0.292 250 A C -0.945 176.754 177.584 0.193 0.000 1.041 250 A CA -0.456 51.696 52.037 0.192 0.000 0.718 250 A CB 1.596 20.784 19.000 0.313 0.000 1.266 250 A HN 0.795 nan 8.150 nan 0.000 0.403 251 S N 0.936 116.726 115.700 0.149 0.000 2.664 251 S HA 0.761 5.231 4.470 -0.000 0.000 0.304 251 S C 0.846 175.532 174.600 0.143 0.000 1.099 251 S CA 0.121 58.412 58.200 0.151 0.000 1.003 251 S CB 1.406 64.643 63.200 0.062 0.000 1.092 251 S HN 2.649 nan 8.310 nan 0.000 0.525 252 G N 0.015 108.899 108.800 0.140 0.000 2.221 252 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.265 252 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.265 252 G C 0.421 175.543 174.900 0.369 0.000 1.041 252 G CA -0.059 45.202 45.100 0.267 0.000 0.807 252 G HN 1.323 nan 8.290 nan 0.000 0.502 253 G N -0.773 108.176 108.800 0.248 0.000 2.412 253 G HA2 0.669 4.629 3.960 -0.000 0.000 0.318 253 G HA3 0.669 4.629 3.960 -0.000 0.000 0.318 253 G C 1.146 175.915 174.900 -0.219 0.000 1.146 253 G CA 0.732 45.894 45.100 0.103 0.000 0.882 253 G HN 1.158 nan 8.290 nan 0.000 0.501 254 S N 1.027 116.336 115.700 -0.652 0.000 2.356 254 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 254 S C 2.280 176.523 174.600 -0.596 0.000 1.032 254 S CA 1.527 58.947 58.200 -1.300 0.000 1.005 254 S CB -0.561 62.105 63.200 -0.891 0.000 0.867 254 S HN 0.833 nan 8.310 nan 0.000 0.449 255 I N -0.392 120.059 120.570 -0.198 0.000 2.761 255 I HA 0.067 4.237 4.170 -0.000 0.000 0.261 255 I C 1.267 177.364 176.117 -0.034 0.000 1.198 255 I CA 1.111 62.348 61.300 -0.104 0.000 1.482 255 I CB -0.396 37.647 38.000 0.073 0.000 1.100 255 I HN -0.051 nan 8.210 nan 0.000 0.445 256 D N 1.071 121.524 120.400 0.089 0.000 2.117 256 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 256 D C 1.614 178.089 176.300 0.291 0.000 0.982 256 D CA 1.400 55.610 54.000 0.350 0.000 0.828 256 D CB -0.375 40.749 40.800 0.541 0.000 0.967 256 D HN 0.654 nan 8.370 nan 0.000 0.464 257 W N 2.029 123.309 121.300 -0.033 0.000 2.355 257 W HA -0.222 4.438 4.660 -0.000 0.000 0.309 257 W C 2.607 179.030 176.519 -0.160 0.000 1.206 257 W CA 2.733 60.049 57.345 -0.048 0.000 1.284 257 W CB -0.397 29.076 29.460 0.023 0.000 1.145 257 W HN 0.013 nan 8.180 nan 0.000 0.502 258 S N -0.931 114.532 115.700 -0.395 0.000 2.368 258 S HA -0.337 4.133 4.470 -0.000 0.000 0.225 258 S C 1.896 176.233 174.600 -0.438 0.000 1.030 258 S CA 1.372 59.132 58.200 -0.732 0.000 0.999 258 S CB -1.611 60.900 63.200 -1.150 0.000 0.844 258 S HN 0.477 nan 8.310 nan 0.000 0.459 259 Y N 3.254 123.365 120.300 -0.315 0.000 2.181 259 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 259 Y C 2.012 177.807 175.900 -0.176 0.000 1.146 259 Y CA 1.847 59.815 58.100 -0.219 0.000 1.164 259 Y CB -0.572 37.751 38.460 -0.228 0.000 0.982 259 Y HN 0.232 nan 8.280 nan 0.000 0.515 260 N N -0.068 118.598 118.700 -0.057 0.000 2.520 260 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 260 N C 1.196 176.517 175.510 -0.315 0.000 1.068 260 N CA 0.861 53.850 53.050 -0.102 0.000 0.911 260 N CB -0.190 38.308 38.487 0.019 0.000 0.961 260 N HN 0.515 nan 8.380 nan 0.000 0.446 261 Q N -0.674 118.813 119.800 -0.521 0.000 2.444 261 Q HA 0.163 4.503 4.340 -0.000 0.000 0.206 261 Q C 0.865 176.667 176.000 -0.330 0.000 0.948 261 Q CA 0.435 55.940 55.803 -0.497 0.000 0.946 261 Q CB 0.335 28.622 28.738 -0.752 0.000 1.027 261 Q HN 0.405 nan 8.270 nan 0.000 0.513 262 G N 1.364 109.944 108.800 -0.367 0.000 2.141 262 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.231 262 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.231 262 G C 0.143 174.881 174.900 -0.270 0.000 0.984 262 G CA -0.230 44.671 45.100 -0.331 0.000 0.660 262 G HN 0.337 nan 8.290 nan 0.000 0.525 263 I N 1.289 121.712 120.570 -0.245 0.000 2.294 263 I HA 0.196 4.366 4.170 -0.000 0.000 0.295 263 I C 1.566 177.632 176.117 -0.085 0.000 1.098 263 I CA -0.048 61.218 61.300 -0.056 0.000 1.277 263 I CB 1.136 39.174 38.000 0.065 0.000 1.434 263 I HN 0.177 nan 8.210 nan 0.000 0.498 264 K N 5.267 125.598 120.400 -0.114 0.000 2.025 264 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 264 K C 0.243 176.741 176.600 -0.169 0.000 1.049 264 K CA 1.370 57.506 56.287 -0.251 0.000 0.933 264 K CB 0.097 32.322 32.500 -0.458 0.000 0.714 264 K HN 0.455 nan 8.250 nan 0.000 0.438 265 Y N 1.467 121.889 120.300 0.203 0.000 2.667 265 Y HA 0.186 4.736 4.550 -0.000 0.000 0.340 265 Y C -0.549 175.540 175.900 0.316 0.000 1.303 265 Y CA -0.410 57.869 58.100 0.298 0.000 1.769 265 Y CB 0.421 39.139 38.460 0.430 0.000 1.804 265 Y HN -0.134 nan 8.280 nan 0.000 0.451 266 S N 2.829 118.570 115.700 0.069 0.000 2.438 266 S HA 0.651 5.121 4.470 -0.000 0.000 0.316 266 S C -0.865 173.615 174.600 -0.200 0.000 1.084 266 S CA -0.516 57.765 58.200 0.135 0.000 1.107 266 S CB 0.278 63.541 63.200 0.104 0.000 0.981 266 S HN 0.306 nan 8.310 nan 0.000 0.466 267 F N 0.654 120.803 119.950 0.331 0.000 2.601 267 F HA 0.449 4.976 4.527 -0.000 0.000 0.309 267 F C 0.346 176.317 175.800 0.285 0.000 1.089 267 F CA -0.704 57.438 58.000 0.236 0.000 0.940 267 F CB 2.209 41.315 39.000 0.177 0.000 1.273 267 F HN 0.216 nan 8.300 nan 0.000 0.450 268 T N 2.780 117.553 114.554 0.365 0.000 2.792 268 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 268 T C -1.006 173.870 174.700 0.294 0.000 0.990 268 T CA -0.410 61.905 62.100 0.358 0.000 0.960 268 T CB 0.426 69.409 68.868 0.192 0.000 0.939 268 T HN 0.173 nan 8.240 nan 0.000 0.439 269 F N 2.367 122.524 119.950 0.345 0.000 2.408 269 F HA 0.372 4.899 4.527 -0.000 0.000 0.344 269 F C 1.022 177.015 175.800 0.323 0.000 1.112 269 F CA -0.781 57.428 58.000 0.348 0.000 1.096 269 F CB 1.115 40.326 39.000 0.351 0.000 1.129 269 F HN 0.315 nan 8.300 nan 0.000 0.486 270 E N 5.095 125.543 120.200 0.413 0.000 2.102 270 E HA 0.322 4.672 4.350 -0.000 0.000 0.263 270 E C -0.183 176.570 176.600 0.255 0.000 0.894 270 E CA -0.249 56.318 56.400 0.280 0.000 0.746 270 E CB 1.501 31.243 29.700 0.070 0.000 1.129 270 E HN 0.548 nan 8.360 nan 0.000 0.416 271 L N 1.577 122.998 121.223 0.330 0.000 2.540 271 L HA 0.362 4.701 4.340 -0.000 0.000 0.215 271 L C 1.270 178.260 176.870 0.201 0.000 1.204 271 L CA -0.734 54.308 54.840 0.336 0.000 0.841 271 L CB 0.182 42.424 42.059 0.304 0.000 1.420 271 L HN 0.262 nan 8.230 nan 0.000 0.519 272 R N 0.446 121.067 120.500 0.202 0.000 2.756 272 R HA -0.012 4.328 4.340 -0.000 0.000 0.264 272 R C -0.679 175.710 176.300 0.149 0.000 1.026 272 R CA -0.139 56.045 56.100 0.140 0.000 1.121 272 R CB 0.129 30.505 30.300 0.127 0.000 0.999 272 R HN 0.612 nan 8.270 nan 0.000 0.449 273 D N -0.573 119.873 120.400 0.077 0.000 2.494 273 D HA 0.033 4.673 4.640 -0.000 0.000 0.256 273 D C 0.854 177.203 176.300 0.082 0.000 1.197 273 D CA -0.281 53.748 54.000 0.047 0.000 1.096 273 D CB -0.359 40.455 40.800 0.022 0.000 1.191 273 D HN 0.481 nan 8.370 nan 0.000 0.608 274 T N -5.506 109.062 114.554 0.024 0.000 3.054 274 T HA 0.512 4.862 4.350 -0.000 0.000 0.255 274 T C 1.208 175.942 174.700 0.057 0.000 1.035 274 T CA 0.381 62.524 62.100 0.071 0.000 0.941 274 T CB -0.032 68.841 68.868 0.009 0.000 1.026 274 T HN 0.894 nan 8.240 nan 0.000 0.533 275 G N 1.461 110.158 108.800 -0.172 0.000 2.613 275 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.199 275 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.199 275 G C 0.855 175.550 174.900 -0.341 0.000 0.991 275 G CA 0.219 45.131 45.100 -0.313 0.000 0.756 275 G HN 0.452 nan 8.290 nan 0.000 0.515 276 R N -0.484 119.824 120.500 -0.319 0.000 2.083 276 R HA -0.023 4.317 4.340 -0.000 0.000 0.237 276 R C 1.860 177.782 176.300 -0.631 0.000 1.137 276 R CA 2.347 58.169 56.100 -0.463 0.000 0.951 276 R CB -0.206 29.785 30.300 -0.515 0.000 0.851 276 R HN 0.482 nan 8.270 nan 0.000 0.434 277 Y N -1.262 118.897 120.300 -0.236 0.000 2.483 277 Y HA 0.337 4.887 4.550 -0.000 0.000 0.258 277 Y C 1.491 177.158 175.900 -0.389 0.000 1.083 277 Y CA 0.279 58.240 58.100 -0.232 0.000 1.283 277 Y CB 0.471 38.844 38.460 -0.145 0.000 1.178 277 Y HN 0.413 nan 8.280 nan 0.000 0.515 278 G N 1.202 109.645 108.800 -0.596 0.000 2.596 278 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.304 278 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.304 278 G C 0.759 175.220 174.900 -0.731 0.000 1.189 278 G CA 0.792 45.061 45.100 -1.385 0.000 0.986 278 G HN 0.195 nan 8.290 nan 0.000 0.548 279 F N 0.997 120.858 119.950 -0.147 0.000 2.407 279 F HA 0.280 4.807 4.527 -0.000 0.000 0.299 279 F C 2.139 177.880 175.800 -0.098 0.000 1.097 279 F CA 0.962 58.962 58.000 -0.000 0.000 1.422 279 F CB -0.138 38.869 39.000 0.012 0.000 1.067 279 F HN 0.144 nan 8.300 nan 0.000 0.539 280 L N 1.218 122.450 121.223 0.015 0.000 3.035 280 L HA 0.187 4.527 4.340 -0.000 0.000 0.232 280 L C -0.167 176.688 176.870 -0.024 0.000 1.341 280 L CA -0.599 54.206 54.840 -0.058 0.000 1.177 280 L CB -0.404 41.620 42.059 -0.059 0.000 1.555 280 L HN -0.015 nan 8.230 nan 0.000 0.473 281 L N 2.404 123.646 121.223 0.031 0.000 2.513 281 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 281 L C -1.919 174.975 176.870 0.039 0.000 1.187 281 L CA -0.929 53.931 54.840 0.033 0.000 0.895 281 L CB 0.150 42.293 42.059 0.139 0.000 1.147 281 L HN 0.008 nan 8.230 nan 0.000 0.483 282 P HA 0.030 nan 4.420 nan 0.000 0.266 282 P C -0.009 177.293 177.300 0.003 0.000 1.195 282 P CA 0.225 63.238 63.100 -0.146 0.000 0.768 282 P CB 0.710 32.182 31.700 -0.379 0.000 0.838 283 A N 2.837 125.679 122.820 0.037 0.000 1.978 283 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 283 A C 2.058 179.531 177.584 -0.185 0.000 1.170 283 A CA 2.198 54.120 52.037 -0.192 0.000 0.636 283 A CB -1.622 17.275 19.000 -0.171 0.000 0.810 283 A HN 0.617 nan 8.150 nan 0.000 0.448 284 S N -0.708 114.917 115.700 -0.125 0.000 2.500 284 S HA -0.160 4.310 4.470 -0.000 0.000 0.239 284 S C 1.522 176.043 174.600 -0.131 0.000 0.989 284 S CA 1.224 59.356 58.200 -0.113 0.000 0.951 284 S CB -0.357 62.787 63.200 -0.092 0.000 0.759 284 S HN 0.723 nan 8.310 nan 0.000 0.523 285 Q N -0.014 119.705 119.800 -0.136 0.000 2.360 285 Q HA 0.331 4.671 4.340 -0.000 0.000 0.202 285 Q C 1.569 177.482 176.000 -0.145 0.000 0.915 285 Q CA 0.004 55.724 55.803 -0.138 0.000 0.943 285 Q CB -0.153 28.530 28.738 -0.092 0.000 1.064 285 Q HN 0.607 nan 8.270 nan 0.000 0.511 286 I N 0.544 121.013 120.570 -0.170 0.000 2.113 286 I HA -0.325 3.845 4.170 -0.000 0.000 0.238 286 I C 2.120 178.098 176.117 -0.233 0.000 1.070 286 I CA 1.480 62.667 61.300 -0.188 0.000 1.332 286 I CB -0.178 37.667 38.000 -0.257 0.000 1.044 286 I HN 0.200 nan 8.210 nan 0.000 0.402 287 I N 0.433 120.878 120.570 -0.208 0.000 2.179 287 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 287 I C -0.452 175.463 176.117 -0.336 0.000 1.088 287 I CA 1.602 62.732 61.300 -0.282 0.000 1.357 287 I CB -1.536 36.428 38.000 -0.060 0.000 1.051 287 I HN 0.152 nan 8.210 nan 0.000 0.409 288 P HA -0.135 nan 4.420 nan 0.000 0.215 288 P C 1.633 178.802 177.300 -0.218 0.000 1.153 288 P CA 1.609 64.500 63.100 -0.348 0.000 0.853 288 P CB -0.143 31.109 31.700 -0.746 0.000 0.788 289 T N -0.506 113.923 114.554 -0.208 0.000 2.708 289 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 289 T C 1.912 176.511 174.700 -0.169 0.000 1.037 289 T CA 1.744 63.781 62.100 -0.105 0.000 1.146 289 T CB -1.000 67.836 68.868 -0.052 0.000 0.865 289 T HN 0.047 nan 8.240 nan 0.000 0.435 290 A N 1.337 123.925 122.820 -0.387 0.000 1.902 290 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 290 A C 2.295 179.495 177.584 -0.640 0.000 1.181 290 A CA 1.702 53.377 52.037 -0.603 0.000 0.623 290 A CB -0.715 17.633 19.000 -1.088 0.000 0.818 290 A HN 0.558 nan 8.150 nan 0.000 0.443 291 Q N -0.408 118.955 119.800 -0.728 0.000 2.050 291 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 291 Q C 2.169 178.192 176.000 0.039 0.000 0.980 291 Q CA 1.825 57.430 55.803 -0.331 0.000 0.840 291 Q CB -0.282 28.424 28.738 -0.053 0.000 0.898 291 Q HN 0.962 nan 8.270 nan 0.000 0.424 292 E N -0.138 120.106 120.200 0.074 0.000 2.107 292 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 292 E C 1.681 178.316 176.600 0.058 0.000 0.982 292 E CA 1.522 57.980 56.400 0.097 0.000 0.809 292 E CB -0.241 29.561 29.700 0.170 0.000 0.756 292 E HN 0.124 nan 8.360 nan 0.000 0.459 293 T N 0.992 115.594 114.554 0.081 0.000 2.821 293 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 293 T C 1.220 176.027 174.700 0.179 0.000 1.046 293 T CA 1.216 63.366 62.100 0.083 0.000 1.139 293 T CB -0.554 68.363 68.868 0.082 0.000 0.871 293 T HN 0.437 nan 8.240 nan 0.000 0.454 294 W N 1.954 123.325 121.300 0.118 0.000 2.335 294 W HA -0.156 4.504 4.660 -0.000 0.000 0.311 294 W C 1.574 178.054 176.519 -0.064 0.000 1.213 294 W CA 0.809 58.142 57.345 -0.020 0.000 1.274 294 W CB -0.401 29.154 29.460 0.158 0.000 1.148 294 W HN 0.225 nan 8.180 nan 0.000 0.498 295 L N 0.816 121.919 121.223 -0.200 0.000 2.042 295 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 295 L C 2.814 179.513 176.870 -0.286 0.000 1.076 295 L CA 1.714 56.357 54.840 -0.328 0.000 0.749 295 L CB -1.592 40.379 42.059 -0.147 0.000 0.893 295 L HN 0.113 nan 8.230 nan 0.000 0.432 296 G N -0.556 108.156 108.800 -0.146 0.000 2.404 296 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 296 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 296 G C 1.605 176.493 174.900 -0.020 0.000 1.174 296 G CA 0.807 45.886 45.100 -0.036 0.000 0.780 296 G HN 0.177 nan 8.290 nan 0.000 0.537 297 V N 0.712 120.558 119.914 -0.113 0.000 2.295 297 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 297 V C 2.693 178.614 176.094 -0.288 0.000 1.049 297 V CA 1.588 63.817 62.300 -0.118 0.000 1.024 297 V CB -0.459 31.286 31.823 -0.130 0.000 0.648 297 V HN 0.338 nan 8.190 nan 0.000 0.447 298 L N 0.133 120.929 121.223 -0.711 0.000 2.042 298 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 298 L C 2.463 179.133 176.870 -0.334 0.000 1.076 298 L CA 2.540 56.937 54.840 -0.737 0.000 0.749 298 L CB -1.095 40.255 42.059 -1.181 0.000 0.893 298 L HN 0.363 nan 8.230 nan 0.000 0.432 299 T N -0.046 114.349 114.554 -0.265 0.000 2.684 299 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 299 T C 1.957 176.658 174.700 0.002 0.000 1.036 299 T CA 2.131 64.168 62.100 -0.104 0.000 1.148 299 T CB -0.358 68.446 68.868 -0.106 0.000 0.863 299 T HN 0.355 nan 8.240 nan 0.000 0.436 300 I N 0.590 121.102 120.570 -0.097 0.000 2.226 300 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 300 I C 2.537 178.625 176.117 -0.050 0.000 1.100 300 I CA 1.339 62.572 61.300 -0.111 0.000 1.374 300 I CB -0.394 37.507 38.000 -0.164 0.000 1.057 300 I HN 0.250 nan 8.210 nan 0.000 0.413 301 M N 0.056 119.627 119.600 -0.049 0.000 2.149 301 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 301 M C 2.146 178.394 176.300 -0.085 0.000 1.064 301 M CA 1.836 57.110 55.300 -0.045 0.000 1.102 301 M CB -0.492 32.093 32.600 -0.025 0.000 1.369 301 M HN 0.187 nan 8.290 nan 0.000 0.408 302 E N -0.512 119.633 120.200 -0.091 0.000 2.085 302 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 302 E C 1.705 178.188 176.600 -0.194 0.000 0.994 302 E CA 1.404 57.720 56.400 -0.139 0.000 0.801 302 E CB -0.234 29.366 29.700 -0.167 0.000 0.743 302 E HN 0.614 nan 8.360 nan 0.000 0.453 303 H N -0.792 118.159 119.070 -0.197 0.000 2.524 303 H HA 0.005 4.561 4.556 -0.000 0.000 0.282 303 H C 1.936 176.993 175.328 -0.452 0.000 1.016 303 H CA 1.449 57.359 56.048 -0.231 0.000 1.270 303 H CB 0.144 29.800 29.762 -0.177 0.000 1.394 303 H HN 0.044 nan 8.280 nan 0.000 0.568 304 T N -0.129 114.172 114.554 -0.422 0.000 2.851 304 T HA 0.007 4.357 4.350 -0.000 0.000 0.262 304 T C 1.184 175.786 174.700 -0.162 0.000 1.043 304 T CA 0.441 62.234 62.100 -0.511 0.000 1.140 304 T CB -0.078 68.621 68.868 -0.282 0.000 0.872 304 T HN -0.028 nan 8.240 nan 0.000 0.446 305 V N 0.000 119.845 119.914 -0.114 0.000 2.409 305 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 305 V CA 0.000 62.263 62.300 -0.063 0.000 1.235 305 V CB 0.000 31.779 31.823 -0.073 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556