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 1hju_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALTYRGVDWS SVVVEERAGV SYKNTNGNAQ PLENILAANG VNTVRQRVWV DATA SEQUENCE NPADGNYNLD YNIAIAKRAK AAGLGVYIDF HYSDTWADPA HQTMPAGWPS DATA SEQUENCE DIDNLSWKLY NYTLDAANKL QNAGIQPTIV SIGNEIRAGL LWPTGRTENW DATA SEQUENCE ANIARLLHSA AWGIKDSSLS PKPKIMIHLD NGWDWGTQNW WYTNVLKQGT DATA SEQUENCE LELSDFDMMG VSFYPFYSSS ATLSALKSSL DNMAKTWNKE IAVVETNWPI DATA SEQUENCE ScPNPRYSFP SDVKNIPFSP EGQTTFITNV ANIVSSVSRG VGLFYWEPAW DATA SEQUENCE IHNANLGSSc ADNTMFSQSG QALSSLSVFQ RI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 2 L N 1.942 123.140 121.223 -0.042 0.000 2.490 2 L HA 0.177 4.513 4.340 -0.008 0.000 0.274 2 L C 1.595 178.404 176.870 -0.102 0.000 1.201 2 L CA 0.367 55.181 54.840 -0.042 0.000 0.869 2 L CB 0.961 43.014 42.059 -0.010 0.000 1.123 2 L HN 0.486 nan 8.230 nan 0.000 0.484 3 T N 1.321 115.771 114.554 -0.174 0.000 2.851 3 T HA -0.039 4.307 4.350 -0.008 0.000 0.262 3 T C -0.172 174.205 174.700 -0.539 0.000 1.043 3 T CA 1.231 63.086 62.100 -0.409 0.000 1.140 3 T CB -0.088 68.405 68.868 -0.626 0.000 0.872 3 T HN 0.258 nan 8.240 nan 0.000 0.446 4 Y N 1.317 121.602 120.300 -0.025 0.000 2.334 4 Y HA 0.535 5.081 4.550 -0.006 0.000 0.336 4 Y C 0.260 176.012 175.900 -0.246 0.000 0.960 4 Y CA -1.182 56.858 58.100 -0.100 0.000 1.164 4 Y CB 0.843 39.313 38.460 0.017 0.000 1.155 4 Y HN -0.200 nan 8.280 nan 0.000 0.478 5 R N 2.773 123.193 120.500 -0.133 0.000 2.312 5 R HA 0.655 4.990 4.340 -0.008 0.000 0.310 5 R C -0.061 176.022 176.300 -0.360 0.000 1.064 5 R CA -0.500 55.533 56.100 -0.112 0.000 0.983 5 R CB 1.189 31.520 30.300 0.052 0.000 1.139 5 R HN 0.896 nan 8.270 nan 0.000 0.536 6 G N 0.682 109.087 108.800 -0.658 0.000 2.921 6 G HA2 0.670 4.626 3.960 -0.008 0.000 0.291 6 G HA3 0.670 4.626 3.960 -0.008 0.000 0.291 6 G C -1.063 173.664 174.900 -0.288 0.000 1.370 6 G CA -0.524 44.202 45.100 -0.623 0.000 0.847 6 G HN 0.311 nan 8.290 nan 0.000 0.532 7 V N -2.790 117.127 119.914 0.005 0.000 3.147 7 V HA 0.721 4.837 4.120 -0.008 0.000 0.306 7 V C -1.685 174.576 176.094 0.278 0.000 1.209 7 V CA -1.055 61.373 62.300 0.212 0.000 1.023 7 V CB 2.210 34.073 31.823 0.067 0.000 1.059 7 V HN 0.674 nan 8.190 nan 0.000 0.435 8 D N 3.588 124.165 120.400 0.295 0.000 2.359 8 D HA 0.249 4.885 4.640 -0.008 0.000 0.230 8 D C -0.083 176.310 176.300 0.155 0.000 1.118 8 D CA -0.378 53.738 54.000 0.194 0.000 0.844 8 D CB 1.367 42.296 40.800 0.215 0.000 1.059 8 D HN 0.909 nan 8.370 nan 0.000 0.493 9 W N 4.207 125.430 121.300 -0.128 0.000 2.926 9 W HA 0.247 4.903 4.660 -0.006 0.000 0.419 9 W C 0.458 176.846 176.519 -0.219 0.000 0.993 9 W CA -0.705 56.527 57.345 -0.188 0.000 2.025 9 W CB -1.433 27.924 29.460 -0.171 0.000 1.152 9 W HN 0.132 nan 8.180 nan 0.000 0.659 10 S N 1.911 117.469 115.700 -0.237 0.000 2.381 10 S HA -0.335 4.130 4.470 -0.008 0.000 0.230 10 S C 2.016 176.409 174.600 -0.345 0.000 1.052 10 S CA 3.074 61.053 58.200 -0.369 0.000 1.068 10 S CB -0.721 62.183 63.200 -0.494 0.000 0.918 10 S HN 0.509 nan 8.310 nan 0.000 0.448 11 S N 1.190 116.570 115.700 -0.533 0.000 2.603 11 S HA 0.041 4.506 4.470 -0.008 0.000 0.229 11 S C 1.628 175.987 174.600 -0.401 0.000 0.972 11 S CA 0.671 58.508 58.200 -0.605 0.000 0.935 11 S CB -0.523 61.817 63.200 -1.435 0.000 0.769 11 S HN 0.293 nan 8.310 nan 0.000 0.536 12 V N 1.598 121.243 119.914 -0.448 0.000 2.250 12 V HA -0.211 3.905 4.120 -0.008 0.000 0.253 12 V C 2.283 178.220 176.094 -0.261 0.000 1.065 12 V CA 2.572 64.631 62.300 -0.402 0.000 1.039 12 V CB -0.750 30.591 31.823 -0.803 0.000 0.647 12 V HN 0.523 nan 8.190 nan 0.000 0.446 13 V N -0.510 119.205 119.914 -0.332 0.000 2.515 13 V HA -0.160 3.956 4.120 -0.008 0.000 0.250 13 V C 2.461 178.499 176.094 -0.094 0.000 1.058 13 V CA 1.792 63.942 62.300 -0.251 0.000 1.064 13 V CB -0.029 31.504 31.823 -0.482 0.000 0.675 13 V HN 0.485 nan 8.190 nan 0.000 0.461 14 V N -0.296 119.586 119.914 -0.053 0.000 2.343 14 V HA -0.206 3.910 4.120 -0.008 0.000 0.247 14 V C 2.584 178.667 176.094 -0.019 0.000 1.051 14 V CA 1.840 64.099 62.300 -0.068 0.000 1.036 14 V CB -0.519 31.213 31.823 -0.152 0.000 0.654 14 V HN 0.547 nan 8.190 nan 0.000 0.451 15 E N -0.040 120.155 120.200 -0.009 0.000 2.072 15 E HA -0.180 4.165 4.350 -0.008 0.000 0.190 15 E C 2.225 178.847 176.600 0.036 0.000 0.982 15 E CA 1.026 57.481 56.400 0.091 0.000 0.803 15 E CB -0.156 29.630 29.700 0.142 0.000 0.755 15 E HN 0.706 nan 8.360 nan 0.000 0.453 16 E N 0.539 120.744 120.200 0.008 0.000 2.110 16 E HA -0.139 4.207 4.350 -0.008 0.000 0.193 16 E C 2.118 178.701 176.600 -0.027 0.000 0.988 16 E CA 0.691 57.080 56.400 -0.019 0.000 0.804 16 E CB -0.116 29.577 29.700 -0.013 0.000 0.745 16 E HN 0.102 nan 8.360 nan 0.000 0.458 17 R N 0.190 120.672 120.500 -0.031 0.000 2.235 17 R HA 0.021 4.357 4.340 -0.008 0.000 0.213 17 R C 1.763 178.048 176.300 -0.025 0.000 1.059 17 R CA 0.778 56.858 56.100 -0.033 0.000 0.997 17 R CB 0.068 30.343 30.300 -0.042 0.000 0.884 17 R HN 0.045 nan 8.270 nan 0.000 0.462 18 A N -0.184 122.631 122.820 -0.009 0.000 2.307 18 A HA 0.293 4.608 4.320 -0.008 0.000 0.218 18 A C 1.245 178.835 177.584 0.010 0.000 1.228 18 A CA 0.592 52.616 52.037 -0.022 0.000 0.857 18 A CB 0.174 19.151 19.000 -0.038 0.000 0.897 18 A HN 0.383 nan 8.150 nan 0.000 0.495 19 G N -1.515 107.289 108.800 0.006 0.000 2.159 19 G HA2 -0.183 3.773 3.960 -0.008 0.000 0.227 19 G HA3 -0.183 3.773 3.960 -0.008 0.000 0.227 19 G C 0.136 175.024 174.900 -0.020 0.000 0.986 19 G CA -0.003 45.098 45.100 0.002 0.000 0.651 19 G HN 0.710 nan 8.290 nan 0.000 0.523 20 V N 2.023 121.903 119.914 -0.057 0.000 2.555 20 V HA 0.527 4.643 4.120 -0.008 0.000 0.286 20 V C 0.901 176.791 176.094 -0.340 0.000 1.044 20 V CA 0.556 62.709 62.300 -0.244 0.000 1.026 20 V CB 1.496 33.056 31.823 -0.437 0.000 0.981 20 V HN 1.030 nan 8.190 nan 0.000 0.480 21 S N 5.072 120.588 115.700 -0.307 0.000 2.594 21 S HA 0.581 5.047 4.470 -0.008 0.000 0.322 21 S C -0.910 173.577 174.600 -0.189 0.000 1.085 21 S CA -0.755 57.333 58.200 -0.186 0.000 1.116 21 S CB 0.231 63.392 63.200 -0.065 0.000 0.979 21 S HN 0.427 nan 8.310 nan 0.000 0.465 22 Y N 2.500 122.828 120.300 0.046 0.000 2.411 22 Y HA 0.420 4.966 4.550 -0.007 0.000 0.333 22 Y C 0.923 176.902 175.900 0.131 0.000 1.186 22 Y CA -0.091 58.067 58.100 0.097 0.000 1.381 22 Y CB 0.784 39.283 38.460 0.064 0.000 1.273 22 Y HN 0.569 nan 8.280 nan 0.000 0.546 23 K N 2.034 122.648 120.400 0.358 0.000 2.435 23 K HA 0.345 4.660 4.320 -0.008 0.000 0.251 23 K C -0.822 175.909 176.600 0.218 0.000 0.954 23 K CA -1.323 55.099 56.287 0.226 0.000 0.820 23 K CB 1.594 34.182 32.500 0.146 0.000 1.292 23 K HN 0.641 nan 8.250 nan 0.000 0.436 24 N N -0.893 117.888 118.700 0.134 0.000 2.294 24 N HA -0.033 4.702 4.740 -0.008 0.000 0.248 24 N C 0.859 176.389 175.510 0.032 0.000 1.300 24 N CA -0.192 52.906 53.050 0.079 0.000 0.925 24 N CB -0.120 38.402 38.487 0.058 0.000 1.188 24 N HN 0.639 nan 8.380 nan 0.000 0.512 25 T N -3.733 110.817 114.554 -0.007 0.000 2.977 25 T HA -0.111 4.234 4.350 -0.008 0.000 0.271 25 T C 0.916 175.616 174.700 -0.001 0.000 1.105 25 T CA 1.186 63.272 62.100 -0.023 0.000 1.116 25 T CB -0.805 68.041 68.868 -0.036 0.000 0.878 25 T HN 0.580 nan 8.240 nan 0.000 0.509 26 N N 0.694 119.401 118.700 0.012 0.000 2.463 26 N HA 0.263 4.998 4.740 -0.008 0.000 0.181 26 N C 1.317 176.840 175.510 0.022 0.000 1.078 26 N CA 0.249 53.308 53.050 0.015 0.000 0.902 26 N CB 0.013 38.510 38.487 0.017 0.000 0.970 26 N HN 0.626 nan 8.380 nan 0.000 0.451 27 G N 0.522 109.341 108.800 0.032 0.000 2.157 27 G HA2 -0.212 3.744 3.960 -0.008 0.000 0.239 27 G HA3 -0.212 3.744 3.960 -0.008 0.000 0.239 27 G C -0.451 174.477 174.900 0.046 0.000 0.982 27 G CA -0.454 44.669 45.100 0.040 0.000 0.650 27 G HN 0.242 nan 8.290 nan 0.000 0.527 28 N N 0.780 119.510 118.700 0.049 0.000 2.443 28 N HA 0.622 5.357 4.740 -0.008 0.000 0.295 28 N C 0.513 176.065 175.510 0.069 0.000 1.076 28 N CA 0.381 53.461 53.050 0.050 0.000 0.919 28 N CB 1.612 40.123 38.487 0.040 0.000 1.176 28 N HN 0.640 nan 8.380 nan 0.000 0.487 29 A N 1.439 124.299 122.820 0.065 0.000 2.540 29 A HA 0.175 4.491 4.320 -0.008 0.000 0.239 29 A C 0.292 177.927 177.584 0.085 0.000 1.061 29 A CA 0.415 52.500 52.037 0.080 0.000 0.758 29 A CB 0.027 19.062 19.000 0.058 0.000 0.991 29 A HN 0.732 nan 8.150 nan 0.000 0.502 30 Q N 2.280 122.150 119.800 0.116 0.000 2.479 30 Q HA 0.424 4.760 4.340 -0.008 0.000 0.276 30 Q C -3.029 173.053 176.000 0.136 0.000 0.989 30 Q CA -1.679 54.188 55.803 0.106 0.000 0.864 30 Q CB 2.017 30.812 28.738 0.094 0.000 1.444 30 Q HN 0.452 nan 8.270 nan 0.000 0.388 31 P HA -0.046 nan 4.420 nan 0.000 0.265 31 P C 0.382 177.755 177.300 0.121 0.000 1.193 31 P CA -0.106 63.066 63.100 0.120 0.000 0.765 31 P CB 0.535 32.288 31.700 0.088 0.000 0.823 32 L N 4.804 126.099 121.223 0.121 0.000 2.013 32 L HA -0.245 4.091 4.340 -0.008 0.000 0.212 32 L C 2.116 179.009 176.870 0.038 0.000 1.073 32 L CA 1.970 56.813 54.840 0.005 0.000 0.753 32 L CB -1.116 40.808 42.059 -0.225 0.000 0.890 32 L HN 0.476 nan 8.230 nan 0.000 0.432 33 E N -1.033 119.223 120.200 0.094 0.000 2.118 33 E HA -0.262 4.084 4.350 -0.008 0.000 0.195 33 E C 1.597 178.137 176.600 -0.100 0.000 0.992 33 E CA 1.653 57.973 56.400 -0.134 0.000 0.804 33 E CB -0.900 28.728 29.700 -0.120 0.000 0.741 33 E HN 0.623 nan 8.360 nan 0.000 0.458 34 N N 1.062 119.753 118.700 -0.015 0.000 2.216 34 N HA -0.001 4.734 4.740 -0.008 0.000 0.183 34 N C 2.225 177.736 175.510 0.003 0.000 1.017 34 N CA 0.906 53.951 53.050 -0.008 0.000 0.861 34 N CB -0.174 38.325 38.487 0.020 0.000 0.986 34 N HN 0.277 nan 8.380 nan 0.000 0.428 35 I N 1.266 121.858 120.570 0.038 0.000 2.179 35 I HA -0.230 3.935 4.170 -0.008 0.000 0.242 35 I C 2.154 178.291 176.117 0.034 0.000 1.088 35 I CA 0.855 62.196 61.300 0.068 0.000 1.357 35 I CB -0.247 37.852 38.000 0.165 0.000 1.051 35 I HN 0.030 nan 8.210 nan 0.000 0.409 36 L N 0.550 121.770 121.223 -0.004 0.000 2.012 36 L HA -0.240 4.096 4.340 -0.008 0.000 0.210 36 L C 2.897 179.706 176.870 -0.101 0.000 1.073 36 L CA 1.556 56.351 54.840 -0.074 0.000 0.748 36 L CB -0.842 41.102 42.059 -0.192 0.000 0.891 36 L HN 0.255 nan 8.230 nan 0.000 0.431 37 A N 0.072 122.827 122.820 -0.109 0.000 1.883 37 A HA -0.209 4.106 4.320 -0.008 0.000 0.217 37 A C 2.508 180.065 177.584 -0.046 0.000 1.186 37 A CA 1.863 53.845 52.037 -0.091 0.000 0.624 37 A CB -0.830 18.119 19.000 -0.086 0.000 0.822 37 A HN 0.424 nan 8.150 nan 0.000 0.444 38 A N -0.274 122.531 122.820 -0.025 0.000 2.024 38 A HA -0.151 4.164 4.320 -0.008 0.000 0.220 38 A C 1.653 179.240 177.584 0.004 0.000 1.164 38 A CA 1.435 53.469 52.037 -0.006 0.000 0.643 38 A CB -0.530 18.473 19.000 0.004 0.000 0.806 38 A HN 0.624 nan 8.150 nan 0.000 0.451 39 N N -1.099 117.608 118.700 0.012 0.000 2.276 39 N HA 0.201 4.937 4.740 -0.008 0.000 0.212 39 N C 1.015 176.579 175.510 0.090 0.000 1.127 39 N CA 0.771 53.850 53.050 0.049 0.000 0.834 39 N CB 0.617 39.148 38.487 0.074 0.000 1.014 39 N HN 0.609 nan 8.380 nan 0.000 0.491 40 G N 0.197 109.021 108.800 0.040 0.000 2.213 40 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.236 40 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.236 40 G C 0.186 175.090 174.900 0.008 0.000 0.991 40 G CA -0.195 44.938 45.100 0.056 0.000 0.629 40 G HN 0.169 nan 8.290 nan 0.000 0.517 41 V N 2.412 122.264 119.914 -0.104 0.000 2.585 41 V HA 0.337 4.452 4.120 -0.008 0.000 0.296 41 V C 1.227 177.211 176.094 -0.184 0.000 1.035 41 V CA 1.019 63.151 62.300 -0.279 0.000 1.084 41 V CB 1.281 32.842 31.823 -0.436 0.000 0.953 41 V HN 0.697 nan 8.190 nan 0.000 0.483 42 N N 1.514 120.118 118.700 -0.160 0.000 2.159 42 N HA 0.095 4.831 4.740 -0.008 0.000 0.217 42 N C -0.047 175.429 175.510 -0.057 0.000 1.223 42 N CA -0.185 52.807 53.050 -0.096 0.000 0.896 42 N CB 0.983 39.435 38.487 -0.059 0.000 1.064 42 N HN 0.571 nan 8.380 nan 0.000 0.518 43 T N 0.233 114.741 114.554 -0.077 0.000 2.956 43 T HA 0.546 4.892 4.350 -0.008 0.000 0.312 43 T C -1.051 173.672 174.700 0.038 0.000 1.151 43 T CA -0.773 61.361 62.100 0.058 0.000 1.024 43 T CB 2.312 71.359 68.868 0.298 0.000 1.140 43 T HN 0.119 nan 8.240 nan 0.000 0.473 44 V N 0.557 120.481 119.914 0.017 0.000 2.604 44 V HA 0.783 4.899 4.120 -0.008 0.000 0.305 44 V C -0.222 175.932 176.094 0.100 0.000 1.043 44 V CA -1.212 61.044 62.300 -0.073 0.000 0.888 44 V CB 1.749 33.180 31.823 -0.652 0.000 0.995 44 V HN 0.908 nan 8.190 nan 0.000 0.429 45 R N 2.977 123.529 120.500 0.086 0.000 2.428 45 R HA 0.656 4.991 4.340 -0.008 0.000 0.294 45 R C -0.756 175.509 176.300 -0.059 0.000 1.000 45 R CA -0.397 55.558 56.100 -0.240 0.000 0.960 45 R CB 1.386 31.328 30.300 -0.597 0.000 1.076 45 R HN 0.941 nan 8.270 nan 0.000 0.475 46 Q N 3.572 123.281 119.800 -0.152 0.000 2.305 46 Q HA 0.286 4.621 4.340 -0.008 0.000 0.271 46 Q C -1.128 174.745 176.000 -0.213 0.000 1.046 46 Q CA -0.982 54.761 55.803 -0.101 0.000 0.798 46 Q CB 2.780 31.517 28.738 -0.001 0.000 1.286 46 Q HN 0.616 nan 8.270 nan 0.000 0.435 47 R N 0.146 120.460 120.500 -0.309 0.000 2.390 47 R HA 0.570 4.906 4.340 -0.008 0.000 0.291 47 R C -0.761 175.247 176.300 -0.487 0.000 1.070 47 R CA -0.553 55.294 56.100 -0.423 0.000 1.014 47 R CB 0.652 30.525 30.300 -0.711 0.000 1.007 47 R HN 0.188 nan 8.270 nan 0.000 0.466 48 V N 3.509 123.258 119.914 -0.276 0.000 2.409 48 V HA 0.332 4.448 4.120 -0.008 0.000 0.291 48 V C -0.763 175.459 176.094 0.213 0.000 1.020 48 V CA -0.742 61.510 62.300 -0.080 0.000 0.848 48 V CB 1.103 32.925 31.823 -0.000 0.000 0.990 48 V HN 0.665 nan 8.190 nan 0.000 0.430 49 W N 3.187 124.450 121.300 -0.062 0.000 2.570 49 W HA 0.610 5.265 4.660 -0.008 0.000 0.337 49 W C 0.963 177.506 176.519 0.039 0.000 1.067 49 W CA -1.172 56.130 57.345 -0.073 0.000 1.229 49 W CB 1.311 30.665 29.460 -0.177 0.000 1.355 49 W HN 0.303 nan 8.180 nan 0.000 0.555 50 V N 2.268 122.287 119.914 0.175 0.000 2.216 50 V HA -0.226 3.889 4.120 -0.008 0.000 0.243 50 V C 0.428 176.611 176.094 0.148 0.000 1.044 50 V CA 1.835 64.203 62.300 0.114 0.000 0.995 50 V CB -0.622 31.036 31.823 -0.275 0.000 0.633 50 V HN 0.562 nan 8.190 nan 0.000 0.446 51 N N -0.154 118.575 118.700 0.049 0.000 2.664 51 N HA 0.240 4.975 4.740 -0.008 0.000 0.287 51 N C -2.874 172.656 175.510 0.033 0.000 1.869 51 N CA -0.758 52.328 53.050 0.059 0.000 0.832 51 N CB 1.116 39.631 38.487 0.047 0.000 1.293 51 N HN 0.391 nan 8.380 nan 0.000 0.498 52 P HA -0.008 nan 4.420 nan 0.000 0.265 52 P C 0.660 177.974 177.300 0.023 0.000 1.193 52 P CA 0.068 63.213 63.100 0.075 0.000 0.765 52 P CB 1.457 33.285 31.700 0.212 0.000 0.823 53 A N 4.488 127.312 122.820 0.007 0.000 1.873 53 A HA -0.243 4.073 4.320 -0.008 0.000 0.218 53 A C 1.530 179.106 177.584 -0.014 0.000 1.193 53 A CA 2.333 54.369 52.037 -0.003 0.000 0.629 53 A CB -1.361 17.637 19.000 -0.004 0.000 0.826 53 A HN 0.647 nan 8.150 nan 0.000 0.447 54 D N -2.444 117.940 120.400 -0.026 0.000 2.349 54 D HA 0.303 4.938 4.640 -0.008 0.000 0.224 54 D C 1.200 177.443 176.300 -0.094 0.000 1.029 54 D CA 1.070 55.037 54.000 -0.055 0.000 0.879 54 D CB -0.528 40.234 40.800 -0.064 0.000 0.906 54 D HN 0.843 nan 8.370 nan 0.000 0.528 55 G N -0.081 108.667 108.800 -0.087 0.000 2.245 55 G HA2 -0.341 3.615 3.960 -0.008 0.000 0.264 55 G HA3 -0.341 3.615 3.960 -0.008 0.000 0.264 55 G C 0.143 174.880 174.900 -0.271 0.000 0.985 55 G CA 0.075 45.110 45.100 -0.109 0.000 0.625 55 G HN 0.425 nan 8.290 nan 0.000 0.536 56 N N 0.705 119.115 118.700 -0.484 0.000 2.454 56 N HA 0.329 5.064 4.740 -0.008 0.000 0.260 56 N C 0.752 175.440 175.510 -1.370 0.000 1.218 56 N CA 0.823 53.175 53.050 -1.163 0.000 0.904 56 N CB -0.022 37.644 38.487 -1.368 0.000 1.065 56 N HN 0.473 nan 8.380 nan 0.000 0.462 57 Y N -2.411 117.020 120.300 -1.447 0.000 4.841 57 Y HA -0.320 4.225 4.550 -0.007 0.000 0.242 57 Y C 0.762 176.370 175.900 -0.487 0.000 1.002 57 Y CA 0.163 57.602 58.100 -1.102 0.000 2.011 57 Y CB -2.780 34.725 38.460 -1.592 0.000 1.554 57 Y HN 0.633 nan 8.280 nan 0.000 0.618 58 N N 0.428 119.029 118.700 -0.164 0.000 2.327 58 N HA 0.268 5.003 4.740 -0.008 0.000 0.257 58 N C 1.091 176.655 175.510 0.090 0.000 1.281 58 N CA -0.082 52.989 53.050 0.035 0.000 0.942 58 N CB 0.185 38.702 38.487 0.050 0.000 1.199 58 N HN 0.116 nan 8.380 nan 0.000 0.532 59 L N -0.250 121.053 121.223 0.133 0.000 2.042 59 L HA -0.139 4.197 4.340 -0.008 0.000 0.210 59 L C 1.323 178.242 176.870 0.082 0.000 1.076 59 L CA 1.898 56.809 54.840 0.118 0.000 0.749 59 L CB -0.954 41.185 42.059 0.134 0.000 0.893 59 L HN 0.523 nan 8.230 nan 0.000 0.432 60 D N -1.761 118.683 120.400 0.074 0.000 2.117 60 D HA -0.263 4.373 4.640 -0.008 0.000 0.197 60 D C 2.012 178.332 176.300 0.034 0.000 0.987 60 D CA 1.517 55.543 54.000 0.042 0.000 0.829 60 D CB -0.310 40.510 40.800 0.033 0.000 0.961 60 D HN 0.472 nan 8.370 nan 0.000 0.460 61 Y N 1.979 122.225 120.300 -0.089 0.000 2.165 61 Y HA -0.187 4.358 4.550 -0.008 0.000 0.286 61 Y C 1.921 177.739 175.900 -0.137 0.000 1.155 61 Y CA 1.535 59.549 58.100 -0.143 0.000 1.164 61 Y CB -0.230 38.104 38.460 -0.209 0.000 0.978 61 Y HN -0.079 nan 8.280 nan 0.000 0.513 62 N N 0.294 119.075 118.700 0.134 0.000 2.216 62 N HA -0.145 4.590 4.740 -0.008 0.000 0.183 62 N C 1.932 177.431 175.510 -0.018 0.000 1.017 62 N CA 1.659 54.737 53.050 0.047 0.000 0.861 62 N CB -0.157 38.356 38.487 0.043 0.000 0.986 62 N HN 0.438 nan 8.380 nan 0.000 0.428 63 I N 1.287 121.850 120.570 -0.012 0.000 2.252 63 I HA -0.212 3.953 4.170 -0.008 0.000 0.245 63 I C 2.436 178.527 176.117 -0.043 0.000 1.102 63 I CA 0.688 61.980 61.300 -0.014 0.000 1.385 63 I CB -0.247 37.751 38.000 -0.002 0.000 1.064 63 I HN 0.042 nan 8.210 nan 0.000 0.414 64 A N 1.599 124.361 122.820 -0.097 0.000 1.883 64 A HA -0.211 4.105 4.320 -0.008 0.000 0.217 64 A C 2.284 179.784 177.584 -0.140 0.000 1.186 64 A CA 2.055 54.013 52.037 -0.133 0.000 0.624 64 A CB -0.921 17.956 19.000 -0.205 0.000 0.822 64 A HN 0.605 nan 8.150 nan 0.000 0.444 65 I N -3.281 117.158 120.570 -0.218 0.000 2.617 65 I HA 0.104 4.270 4.170 -0.008 0.000 0.256 65 I C 2.312 178.523 176.117 0.156 0.000 1.167 65 I CA 1.128 62.338 61.300 -0.149 0.000 1.469 65 I CB -0.421 37.281 38.000 -0.496 0.000 1.098 65 I HN 0.168 nan 8.210 nan 0.000 0.436 66 A N 2.096 124.971 122.820 0.091 0.000 1.930 66 A HA -0.139 4.176 4.320 -0.008 0.000 0.217 66 A C 2.394 180.030 177.584 0.085 0.000 1.175 66 A CA 1.552 53.662 52.037 0.122 0.000 0.627 66 A CB -0.481 18.557 19.000 0.062 0.000 0.815 66 A HN 0.447 nan 8.150 nan 0.000 0.443 67 K N -0.570 119.858 120.400 0.047 0.000 2.057 67 K HA -0.120 4.195 4.320 -0.008 0.000 0.207 67 K C 2.294 178.922 176.600 0.047 0.000 1.049 67 K CA 1.465 57.770 56.287 0.031 0.000 0.931 67 K CB -0.178 32.327 32.500 0.007 0.000 0.714 67 K HN 0.393 nan 8.250 nan 0.000 0.440 68 R N 0.353 120.901 120.500 0.081 0.000 2.081 68 R HA -0.084 4.252 4.340 -0.008 0.000 0.235 68 R C 2.391 178.752 176.300 0.101 0.000 1.131 68 R CA 1.237 57.404 56.100 0.112 0.000 0.960 68 R CB -0.315 30.094 30.300 0.181 0.000 0.856 68 R HN 0.183 nan 8.270 nan 0.000 0.436 69 A N 1.503 124.397 122.820 0.124 0.000 1.877 69 A HA -0.223 4.093 4.320 -0.008 0.000 0.216 69 A C 2.056 179.608 177.584 -0.053 0.000 1.186 69 A CA 1.551 53.549 52.037 -0.066 0.000 0.620 69 A CB -0.427 18.520 19.000 -0.088 0.000 0.822 69 A HN 0.239 nan 8.150 nan 0.000 0.443 70 K N -0.242 120.156 120.400 -0.003 0.000 2.032 70 K HA -0.149 4.167 4.320 -0.008 0.000 0.209 70 K C 2.049 178.643 176.600 -0.010 0.000 1.048 70 K CA 1.419 57.703 56.287 -0.005 0.000 0.927 70 K CB -0.355 32.151 32.500 0.010 0.000 0.712 70 K HN 0.366 nan 8.250 nan 0.000 0.441 71 A N 0.475 123.295 122.820 -0.001 0.000 2.070 71 A HA -0.020 4.295 4.320 -0.008 0.000 0.220 71 A C 1.979 179.554 177.584 -0.014 0.000 1.159 71 A CA 1.605 53.641 52.037 -0.002 0.000 0.656 71 A CB -0.406 18.599 19.000 0.008 0.000 0.800 71 A HN 0.462 nan 8.150 nan 0.000 0.453 72 A N -1.793 121.008 122.820 -0.032 0.000 2.307 72 A HA 0.449 4.764 4.320 -0.008 0.000 0.218 72 A C 1.610 179.157 177.584 -0.062 0.000 1.228 72 A CA 0.971 52.977 52.037 -0.051 0.000 0.857 72 A CB -0.860 18.090 19.000 -0.084 0.000 0.897 72 A HN 1.794 nan 8.150 nan 0.000 0.495 73 G N -0.809 107.962 108.800 -0.049 0.000 2.143 73 G HA2 -0.213 3.743 3.960 -0.008 0.000 0.248 73 G HA3 -0.213 3.743 3.960 -0.008 0.000 0.248 73 G C -0.032 174.832 174.900 -0.059 0.000 0.991 73 G CA 0.416 45.489 45.100 -0.044 0.000 0.689 73 G HN 0.471 nan 8.290 nan 0.000 0.522 74 L N 0.661 121.832 121.223 -0.087 0.000 2.307 74 L HA 0.674 5.010 4.340 -0.008 0.000 0.282 74 L C 1.309 178.145 176.870 -0.056 0.000 1.051 74 L CA -0.503 54.272 54.840 -0.109 0.000 0.804 74 L CB 1.458 43.381 42.059 -0.227 0.000 1.197 74 L HN 0.182 nan 8.230 nan 0.000 0.431 75 G N 2.002 110.799 108.800 -0.006 0.000 2.572 75 G HA2 0.478 4.433 3.960 -0.008 0.000 0.261 75 G HA3 0.478 4.433 3.960 -0.008 0.000 0.261 75 G C -0.622 174.313 174.900 0.058 0.000 1.197 75 G CA -0.321 44.809 45.100 0.051 0.000 0.870 75 G HN 0.322 nan 8.290 nan 0.000 0.548 76 V N 1.312 121.272 119.914 0.076 0.000 2.495 76 V HA 0.303 4.418 4.120 -0.008 0.000 0.298 76 V C -1.114 175.057 176.094 0.128 0.000 1.031 76 V CA -0.898 61.456 62.300 0.089 0.000 0.871 76 V CB 1.556 33.417 31.823 0.064 0.000 0.988 76 V HN 0.664 nan 8.190 nan 0.000 0.432 77 Y N 6.013 126.289 120.300 -0.040 0.000 2.402 77 Y HA 0.554 5.099 4.550 -0.007 0.000 0.332 77 Y C -0.602 175.206 175.900 -0.153 0.000 0.960 77 Y CA -2.146 55.871 58.100 -0.137 0.000 1.228 77 Y CB 0.907 39.210 38.460 -0.262 0.000 1.120 77 Y HN 0.425 nan 8.280 nan 0.000 0.491 78 I N 6.080 126.745 120.570 0.158 0.000 2.352 78 I HA 0.088 4.254 4.170 -0.008 0.000 0.290 78 I C -0.117 175.936 176.117 -0.107 0.000 1.036 78 I CA -0.118 61.109 61.300 -0.122 0.000 1.336 78 I CB 0.946 38.738 38.000 -0.346 0.000 1.407 78 I HN 0.578 nan 8.210 nan 0.000 0.497 79 D N 7.487 127.774 120.400 -0.189 0.000 2.485 79 D HA 0.227 4.862 4.640 -0.008 0.000 0.229 79 D C -0.703 175.606 176.300 0.015 0.000 1.101 79 D CA -0.409 53.574 54.000 -0.028 0.000 0.906 79 D CB 0.141 40.914 40.800 -0.046 0.000 1.019 79 D HN 0.013 nan 8.370 nan 0.000 0.516 80 F N 2.504 122.464 119.950 0.017 0.000 2.502 80 F HA 0.160 4.682 4.527 -0.008 0.000 0.371 80 F C 1.887 177.584 175.800 -0.173 0.000 1.083 80 F CA 0.018 57.913 58.000 -0.175 0.000 1.174 80 F CB 0.737 39.350 39.000 -0.645 0.000 1.096 80 F HN 0.514 nan 8.300 nan 0.000 0.545 81 H N 3.050 122.149 119.070 0.049 0.000 2.544 81 H HA -0.040 4.512 4.556 -0.008 0.000 0.269 81 H C -0.028 175.300 175.328 0.001 0.000 0.970 81 H CA 0.134 56.202 56.048 0.032 0.000 1.219 81 H CB 0.165 29.999 29.762 0.120 0.000 1.421 81 H HN 0.543 nan 8.280 nan 0.000 0.555 82 Y N 0.986 121.386 120.300 0.166 0.000 3.078 82 Y HA -0.241 4.305 4.550 -0.008 0.000 0.202 82 Y C 0.289 175.978 175.900 -0.352 0.000 1.322 82 Y CA 0.645 58.661 58.100 -0.140 0.000 1.118 82 Y CB -2.017 36.428 38.460 -0.025 0.000 1.343 82 Y HN 0.103 nan 8.280 nan 0.000 0.499 83 S N -1.337 114.218 115.700 -0.242 0.000 2.615 83 S HA 0.484 4.949 4.470 -0.008 0.000 0.268 83 S C 0.190 174.530 174.600 -0.433 0.000 1.146 83 S CA -0.517 57.446 58.200 -0.396 0.000 0.818 83 S CB 1.204 64.192 63.200 -0.353 0.000 1.111 83 S HN 0.107 nan 8.310 nan 0.000 0.465 84 D N 1.121 121.246 120.400 -0.458 0.000 2.349 84 D HA 0.203 4.838 4.640 -0.008 0.000 0.215 84 D C 0.652 176.530 176.300 -0.703 0.000 1.016 84 D CA 0.737 54.511 54.000 -0.377 0.000 0.870 84 D CB 0.710 41.353 40.800 -0.261 0.000 0.917 84 D HN 0.434 nan 8.370 nan 0.000 0.524 85 T N -1.685 112.212 114.554 -1.095 0.000 2.681 85 T HA 0.290 4.635 4.350 -0.008 0.000 0.296 85 T C -1.400 172.357 174.700 -1.571 0.000 1.157 85 T CA -0.802 60.238 62.100 -1.766 0.000 1.025 85 T CB 0.257 68.653 68.868 -0.786 0.000 1.441 85 T HN -0.086 nan 8.240 nan 0.000 0.504 86 W N 1.833 122.571 121.300 -0.936 0.000 2.493 86 W HA 0.398 5.053 4.660 -0.008 0.000 0.337 86 W C 0.544 176.961 176.519 -0.170 0.000 1.234 86 W CA -0.127 57.111 57.345 -0.178 0.000 1.286 86 W CB -0.131 29.313 29.460 -0.026 0.000 1.188 86 W HN 0.688 nan 8.180 nan 0.000 0.564 87 A N 4.011 126.965 122.820 0.224 0.000 2.303 87 A HA 0.681 4.997 4.320 -0.008 0.000 0.320 87 A C -0.682 176.826 177.584 -0.126 0.000 1.192 87 A CA -0.613 51.369 52.037 -0.091 0.000 0.821 87 A CB 0.609 19.481 19.000 -0.214 0.000 1.188 87 A HN 0.623 nan 8.150 nan 0.000 0.492 88 D N 1.544 121.864 120.400 -0.133 0.000 2.664 88 D HA 0.523 5.159 4.640 -0.008 0.000 0.292 88 D C -2.697 173.520 176.300 -0.139 0.000 1.214 88 D CA -1.368 52.554 54.000 -0.130 0.000 0.932 88 D CB 0.399 41.159 40.800 -0.066 0.000 1.420 88 D HN 0.050 nan 8.370 nan 0.000 0.471 89 P HA -0.011 nan 4.420 nan 0.000 0.221 89 P C 0.691 178.052 177.300 0.102 0.000 1.145 89 P CA 1.967 65.067 63.100 0.001 0.000 0.795 89 P CB 0.105 31.794 31.700 -0.018 0.000 0.775 90 A N -2.390 120.429 122.820 -0.002 0.000 2.348 90 A HA 0.147 4.463 4.320 -0.008 0.000 0.224 90 A C -0.174 177.062 177.584 -0.580 0.000 1.227 90 A CA 0.264 52.251 52.037 -0.084 0.000 0.885 90 A CB -0.528 18.366 19.000 -0.177 0.000 0.933 90 A HN 0.206 nan 8.150 nan 0.000 0.506 91 H N -0.547 118.275 119.070 -0.414 0.000 3.181 91 H HA 0.474 5.025 4.556 -0.008 0.000 0.331 91 H C -1.000 173.830 175.328 -0.831 0.000 0.988 91 H CA -0.427 55.274 56.048 -0.579 0.000 1.449 91 H CB 1.048 30.655 29.762 -0.258 0.000 1.749 91 H HN 0.059 nan 8.280 nan 0.000 0.501 92 Q N 2.634 121.712 119.800 -1.203 0.000 3.048 92 Q HA 0.190 4.525 4.340 -0.008 0.000 0.337 92 Q C -0.537 175.104 176.000 -0.598 0.000 0.845 92 Q CA -0.297 54.922 55.803 -0.972 0.000 0.942 92 Q CB 1.178 29.034 28.738 -1.471 0.000 1.454 92 Q HN 0.653 nan 8.270 nan 0.000 0.392 93 T N 1.485 115.821 114.554 -0.364 0.000 2.853 93 T HA 0.137 4.482 4.350 -0.008 0.000 0.298 93 T C 0.644 175.209 174.700 -0.225 0.000 0.978 93 T CA -0.163 61.811 62.100 -0.211 0.000 1.152 93 T CB 0.237 69.004 68.868 -0.169 0.000 0.914 93 T HN 0.320 nan 8.240 nan 0.000 0.539 94 M N 5.815 125.327 119.600 -0.146 0.000 2.248 94 M HA 0.142 4.618 4.480 -0.008 0.000 0.343 94 M C -2.330 173.779 176.300 -0.318 0.000 1.243 94 M CA -1.481 53.713 55.300 -0.177 0.000 1.025 94 M CB 0.009 32.585 32.600 -0.040 0.000 1.759 94 M HN 0.247 nan 8.290 nan 0.000 0.452 95 P HA 0.181 nan 4.420 nan 0.000 0.268 95 P C -1.341 175.698 177.300 -0.436 0.000 1.205 95 P CA -0.138 62.505 63.100 -0.762 0.000 0.771 95 P CB 0.504 31.187 31.700 -1.695 0.000 0.858 96 A N 3.100 125.775 122.820 -0.242 0.000 2.546 96 A HA 0.414 4.730 4.320 -0.008 0.000 0.243 96 A C 1.563 179.171 177.584 0.040 0.000 1.063 96 A CA 0.913 52.904 52.037 -0.076 0.000 0.757 96 A CB -1.308 17.661 19.000 -0.052 0.000 0.991 96 A HN 0.861 nan 8.150 nan 0.000 0.503 97 G N 0.903 109.768 108.800 0.108 0.000 2.234 97 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.235 97 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.235 97 G C -0.056 175.027 174.900 0.305 0.000 0.997 97 G CA 0.177 45.389 45.100 0.187 0.000 0.623 97 G HN 0.758 nan 8.290 nan 0.000 0.514 98 W N 3.353 124.637 121.300 -0.026 0.000 2.218 98 W HA 0.576 5.231 4.660 -0.008 0.000 0.326 98 W C -1.212 175.301 176.519 -0.011 0.000 1.276 98 W CA -2.083 55.247 57.345 -0.026 0.000 1.210 98 W CB 0.067 29.499 29.460 -0.047 0.000 1.143 98 W HN 0.075 nan 8.180 nan 0.000 0.563 99 P HA 0.127 nan 4.420 nan 0.000 0.274 99 P C 0.115 177.486 177.300 0.119 0.000 1.231 99 P CA -0.066 63.096 63.100 0.103 0.000 0.790 99 P CB 1.512 33.243 31.700 0.052 0.000 0.951 100 S N -0.643 115.110 115.700 0.087 0.000 2.470 100 S HA -0.022 4.443 4.470 -0.008 0.000 0.222 100 S C 0.676 175.313 174.600 0.061 0.000 1.024 100 S CA 0.099 58.346 58.200 0.079 0.000 0.931 100 S CB -0.341 62.895 63.200 0.059 0.000 0.791 100 S HN 0.685 nan 8.310 nan 0.000 0.513 101 D N 1.818 122.248 120.400 0.050 0.000 2.424 101 D HA 0.016 4.651 4.640 -0.008 0.000 0.244 101 D C 1.169 177.494 176.300 0.042 0.000 1.134 101 D CA -0.313 53.709 54.000 0.037 0.000 0.881 101 D CB 1.058 41.877 40.800 0.031 0.000 1.191 101 D HN 0.008 nan 8.370 nan 0.000 0.445 102 I N 2.110 122.698 120.570 0.029 0.000 2.151 102 I HA -0.332 3.834 4.170 -0.008 0.000 0.243 102 I C 1.386 177.521 176.117 0.030 0.000 1.080 102 I CA 1.752 63.069 61.300 0.028 0.000 1.339 102 I CB -0.314 37.691 38.000 0.009 0.000 1.039 102 I HN 0.360 nan 8.210 nan 0.000 0.409 103 D N 0.541 120.951 120.400 0.017 0.000 2.092 103 D HA -0.190 4.445 4.640 -0.008 0.000 0.193 103 D C 1.975 178.316 176.300 0.069 0.000 0.994 103 D CA 1.540 55.545 54.000 0.008 0.000 0.828 103 D CB -0.564 40.229 40.800 -0.012 0.000 0.963 103 D HN 0.448 nan 8.370 nan 0.000 0.450 104 N N 0.267 119.027 118.700 0.100 0.000 2.270 104 N HA -0.091 4.644 4.740 -0.008 0.000 0.181 104 N C 1.942 177.517 175.510 0.110 0.000 1.016 104 N CA 0.189 53.334 53.050 0.158 0.000 0.870 104 N CB -0.150 38.403 38.487 0.110 0.000 0.979 104 N HN 0.137 nan 8.380 nan 0.000 0.431 105 L N 1.394 122.661 121.223 0.074 0.000 2.046 105 L HA -0.028 4.307 4.340 -0.008 0.000 0.208 105 L C 2.124 179.024 176.870 0.049 0.000 1.077 105 L CA 1.528 56.401 54.840 0.055 0.000 0.747 105 L CB -0.790 41.327 42.059 0.096 0.000 0.896 105 L HN -0.044 nan 8.230 nan 0.000 0.432 106 S N -1.290 114.460 115.700 0.083 0.000 2.370 106 S HA -0.222 4.244 4.470 -0.008 0.000 0.226 106 S C 1.558 176.263 174.600 0.176 0.000 1.033 106 S CA 1.392 59.651 58.200 0.099 0.000 1.011 106 S CB -0.664 62.578 63.200 0.070 0.000 0.852 106 S HN 0.671 nan 8.310 nan 0.000 0.457 107 W N 2.649 123.921 121.300 -0.047 0.000 2.388 107 W HA 0.077 4.732 4.660 -0.008 0.000 0.294 107 W C 2.151 178.637 176.519 -0.056 0.000 1.212 107 W CA 0.805 58.125 57.345 -0.042 0.000 1.271 107 W CB -0.537 28.883 29.460 -0.066 0.000 1.126 107 W HN 0.076 nan 8.180 nan 0.000 0.535 108 K N 0.535 120.911 120.400 -0.040 0.000 2.057 108 K HA -0.160 4.156 4.320 -0.008 0.000 0.206 108 K C 2.082 178.397 176.600 -0.474 0.000 1.050 108 K CA 1.254 57.292 56.287 -0.416 0.000 0.935 108 K CB -1.190 30.897 32.500 -0.689 0.000 0.715 108 K HN 0.227 nan 8.250 nan 0.000 0.439 109 L N 0.559 121.596 121.223 -0.311 0.000 2.046 109 L HA -0.181 4.154 4.340 -0.008 0.000 0.208 109 L C 2.276 179.144 176.870 -0.004 0.000 1.077 109 L CA 1.758 56.484 54.840 -0.191 0.000 0.747 109 L CB -0.899 41.100 42.059 -0.099 0.000 0.896 109 L HN 0.265 nan 8.230 nan 0.000 0.432 110 Y N 0.308 120.599 120.300 -0.014 0.000 2.114 110 Y HA -0.265 4.281 4.550 -0.008 0.000 0.284 110 Y C 2.399 178.318 175.900 0.031 0.000 1.143 110 Y CA 2.107 60.244 58.100 0.063 0.000 1.135 110 Y CB -0.325 38.234 38.460 0.165 0.000 0.980 110 Y HN 0.322 nan 8.280 nan 0.000 0.499 111 N N -0.302 118.454 118.700 0.092 0.000 2.069 111 N HA -0.261 4.474 4.740 -0.008 0.000 0.191 111 N C 1.736 177.180 175.510 -0.111 0.000 1.031 111 N CA 1.857 54.871 53.050 -0.060 0.000 0.852 111 N CB -1.205 37.204 38.487 -0.131 0.000 1.018 111 N HN 0.602 nan 8.380 nan 0.000 0.423 112 Y N 1.805 121.986 120.300 -0.198 0.000 2.128 112 Y HA -0.202 4.343 4.550 -0.008 0.000 0.284 112 Y C 2.262 178.113 175.900 -0.081 0.000 1.154 112 Y CA 1.922 59.969 58.100 -0.088 0.000 1.149 112 Y CB -0.735 37.732 38.460 0.012 0.000 0.976 112 Y HN -0.012 nan 8.280 nan 0.000 0.505 113 T N 1.431 115.869 114.554 -0.192 0.000 2.708 113 T HA -0.192 4.154 4.350 -0.008 0.000 0.266 113 T C 1.790 176.314 174.700 -0.293 0.000 1.037 113 T CA 1.510 63.407 62.100 -0.339 0.000 1.146 113 T CB -0.719 68.066 68.868 -0.138 0.000 0.865 113 T HN 0.351 nan 8.240 nan 0.000 0.435 114 L N 1.780 122.807 121.223 -0.326 0.000 2.012 114 L HA -0.093 4.242 4.340 -0.008 0.000 0.210 114 L C 2.088 178.850 176.870 -0.180 0.000 1.073 114 L CA 2.146 56.812 54.840 -0.289 0.000 0.748 114 L CB -0.908 40.884 42.059 -0.445 0.000 0.891 114 L HN 0.200 nan 8.230 nan 0.000 0.431 115 D N -0.659 119.629 120.400 -0.187 0.000 2.104 115 D HA -0.222 4.414 4.640 -0.008 0.000 0.194 115 D C 2.097 178.324 176.300 -0.122 0.000 0.994 115 D CA 1.678 55.601 54.000 -0.129 0.000 0.830 115 D CB -0.130 40.603 40.800 -0.113 0.000 0.959 115 D HN 0.476 nan 8.370 nan 0.000 0.452 116 A N 0.413 123.104 122.820 -0.215 0.000 1.902 116 A HA 0.014 4.329 4.320 -0.008 0.000 0.217 116 A C 2.397 179.995 177.584 0.023 0.000 1.181 116 A CA 2.303 54.275 52.037 -0.109 0.000 0.623 116 A CB -1.176 17.717 19.000 -0.178 0.000 0.818 116 A HN 0.361 nan 8.150 nan 0.000 0.443 117 A N 0.316 123.147 122.820 0.018 0.000 1.877 117 A HA -0.209 4.106 4.320 -0.008 0.000 0.216 117 A C 1.927 179.523 177.584 0.021 0.000 1.186 117 A CA 1.820 53.889 52.037 0.053 0.000 0.620 117 A CB -0.647 18.373 19.000 0.033 0.000 0.822 117 A HN 0.548 nan 8.150 nan 0.000 0.443 118 N N -0.033 118.663 118.700 -0.007 0.000 2.166 118 N HA -0.113 4.623 4.740 -0.008 0.000 0.186 118 N C 1.595 177.108 175.510 0.005 0.000 1.019 118 N CA 1.419 54.468 53.050 -0.002 0.000 0.856 118 N CB -0.305 38.175 38.487 -0.011 0.000 0.993 118 N HN 0.573 nan 8.380 nan 0.000 0.426 119 K N 0.564 120.966 120.400 0.004 0.000 2.097 119 K HA 0.038 4.354 4.320 -0.008 0.000 0.205 119 K C 2.091 178.702 176.600 0.018 0.000 1.050 119 K CA 0.548 56.842 56.287 0.011 0.000 0.938 119 K CB -0.075 32.432 32.500 0.012 0.000 0.718 119 K HN 0.104 nan 8.250 nan 0.000 0.442 120 L N 0.796 122.035 121.223 0.026 0.000 2.017 120 L HA -0.236 4.100 4.340 -0.008 0.000 0.208 120 L C 2.751 179.633 176.870 0.022 0.000 1.073 120 L CA 1.170 56.026 54.840 0.027 0.000 0.745 120 L CB -0.403 41.678 42.059 0.036 0.000 0.894 120 L HN 0.177 nan 8.230 nan 0.000 0.432 121 Q N 0.935 120.748 119.800 0.022 0.000 2.061 121 Q HA -0.247 4.089 4.340 -0.008 0.000 0.204 121 Q C 1.725 177.734 176.000 0.015 0.000 0.984 121 Q CA 2.189 58.003 55.803 0.019 0.000 0.846 121 Q CB -0.443 28.306 28.738 0.018 0.000 0.902 121 Q HN 0.506 nan 8.270 nan 0.000 0.421 122 N N -0.832 117.876 118.700 0.014 0.000 2.364 122 N HA -0.088 4.648 4.740 -0.008 0.000 0.183 122 N C 0.899 176.415 175.510 0.011 0.000 1.022 122 N CA 0.603 53.660 53.050 0.012 0.000 0.883 122 N CB -0.105 38.388 38.487 0.010 0.000 0.965 122 N HN 0.364 nan 8.380 nan 0.000 0.438 123 A N 0.271 123.097 122.820 0.012 0.000 2.275 123 A HA 0.387 4.702 4.320 -0.008 0.000 0.212 123 A C 1.462 179.052 177.584 0.010 0.000 1.201 123 A CA 0.450 52.492 52.037 0.010 0.000 0.843 123 A CB -0.175 18.830 19.000 0.010 0.000 0.873 123 A HN 0.272 nan 8.150 nan 0.000 0.492 124 G N -0.547 108.260 108.800 0.012 0.000 2.147 124 G HA2 -0.182 3.774 3.960 -0.008 0.000 0.244 124 G HA3 -0.182 3.774 3.960 -0.008 0.000 0.244 124 G C -0.123 174.786 174.900 0.015 0.000 1.005 124 G CA 0.292 45.400 45.100 0.013 0.000 0.713 124 G HN 0.355 nan 8.290 nan 0.000 0.515 125 I N 0.605 121.186 120.570 0.017 0.000 2.354 125 I HA 0.393 4.558 4.170 -0.008 0.000 0.286 125 I C -0.081 176.049 176.117 0.022 0.000 1.007 125 I CA -0.708 60.604 61.300 0.020 0.000 1.167 125 I CB 1.345 39.357 38.000 0.020 0.000 1.320 125 I HN 0.059 nan 8.210 nan 0.000 0.458 126 Q N 7.824 127.639 119.800 0.024 0.000 2.506 126 Q HA 0.368 4.704 4.340 -0.008 0.000 0.242 126 Q C -2.255 173.763 176.000 0.030 0.000 1.060 126 Q CA -1.504 54.315 55.803 0.026 0.000 0.826 126 Q CB 1.164 29.917 28.738 0.025 0.000 1.169 126 Q HN 0.388 nan 8.270 nan 0.000 0.521 127 P HA -0.045 nan 4.420 nan 0.000 0.268 127 P C 0.356 177.672 177.300 0.027 0.000 1.205 127 P CA 0.033 63.150 63.100 0.029 0.000 0.771 127 P CB 1.269 32.977 31.700 0.013 0.000 0.858 128 T N -0.119 114.457 114.554 0.037 0.000 3.014 128 T HA 0.155 4.501 4.350 -0.008 0.000 0.263 128 T C 0.941 175.609 174.700 -0.054 0.000 1.078 128 T CA 0.568 62.695 62.100 0.045 0.000 1.135 128 T CB -0.164 68.793 68.868 0.149 0.000 0.895 128 T HN 0.359 nan 8.240 nan 0.000 0.480 129 I N 0.742 121.234 120.570 -0.131 0.000 2.619 129 I HA 0.542 4.708 4.170 -0.008 0.000 0.292 129 I C -1.502 174.502 176.117 -0.187 0.000 1.100 129 I CA -1.403 59.720 61.300 -0.295 0.000 1.043 129 I CB 3.020 40.569 38.000 -0.752 0.000 1.239 129 I HN -0.177 nan 8.210 nan 0.000 0.420 130 V N 3.758 123.593 119.914 -0.132 0.000 2.524 130 V HA 0.341 4.457 4.120 -0.008 0.000 0.297 130 V C -0.172 175.955 176.094 0.055 0.000 1.035 130 V CA -0.594 61.710 62.300 0.007 0.000 0.867 130 V CB 2.075 33.961 31.823 0.105 0.000 1.004 130 V HN 0.848 nan 8.190 nan 0.000 0.426 131 S N 5.392 121.172 115.700 0.133 0.000 2.480 131 S HA 0.658 5.123 4.470 -0.008 0.000 0.286 131 S C -0.099 174.653 174.600 0.254 0.000 1.180 131 S CA -0.666 57.637 58.200 0.172 0.000 1.075 131 S CB 1.052 64.393 63.200 0.236 0.000 0.996 131 S HN 0.758 nan 8.310 nan 0.000 0.487 132 I N 0.980 121.711 120.570 0.269 0.000 2.224 132 I HA 0.707 4.873 4.170 -0.008 0.000 0.293 132 I C 0.626 176.965 176.117 0.370 0.000 1.155 132 I CA -0.251 61.293 61.300 0.407 0.000 1.297 132 I CB -1.058 37.194 38.000 0.420 0.000 1.487 132 I HN 1.073 nan 8.210 nan 0.000 0.564 133 G N 4.114 113.020 108.800 0.178 0.000 2.539 133 G HA2 -0.162 3.793 3.960 -0.008 0.000 0.686 133 G HA3 -0.162 3.793 3.960 -0.008 0.000 0.686 133 G C -1.669 173.247 174.900 0.028 0.000 1.258 133 G CA -0.937 44.246 45.100 0.139 0.000 0.846 133 G HN 0.834 nan 8.290 nan 0.000 0.647 134 N N 0.424 119.045 118.700 -0.132 0.000 2.399 134 N HA 0.514 5.250 4.740 -0.008 0.000 0.280 134 N C 0.321 175.596 175.510 -0.392 0.000 1.008 134 N CA -0.108 52.792 53.050 -0.249 0.000 0.894 134 N CB 0.866 38.964 38.487 -0.649 0.000 1.273 134 N HN 0.792 nan 8.380 nan 0.000 0.486 135 E N 2.435 122.208 120.200 -0.712 0.000 2.183 135 E HA -0.205 4.140 4.350 -0.008 0.000 0.196 135 E C 0.079 176.460 176.600 -0.367 0.000 1.364 135 E CA 0.429 56.428 56.400 -0.668 0.000 0.700 135 E CB -1.246 28.150 29.700 -0.507 0.000 1.106 135 E HN 0.655 nan 8.360 nan 0.000 0.347 136 I N -2.062 118.313 120.570 -0.326 0.000 3.784 136 I HA 0.096 4.262 4.170 -0.008 0.000 0.314 136 I C 1.807 177.852 176.117 -0.119 0.000 1.401 136 I CA -0.177 61.042 61.300 -0.135 0.000 1.254 136 I CB -0.155 37.846 38.000 0.002 0.000 1.165 136 I HN 0.104 nan 8.210 nan 0.000 0.420 137 R N 2.346 122.712 120.500 -0.224 0.000 2.152 137 R HA -0.067 4.268 4.340 -0.008 0.000 0.232 137 R C 1.464 177.955 176.300 0.318 0.000 1.117 137 R CA 1.540 57.550 56.100 -0.149 0.000 0.981 137 R CB 0.139 30.374 30.300 -0.109 0.000 0.870 137 R HN 0.618 nan 8.270 nan 0.000 0.451 138 A N 0.079 123.081 122.820 0.304 0.000 2.610 138 A HA 0.439 4.754 4.320 -0.008 0.000 0.286 138 A C 0.371 178.222 177.584 0.445 0.000 1.306 138 A CA 0.317 52.577 52.037 0.371 0.000 0.942 138 A CB 0.180 19.415 19.000 0.391 0.000 1.112 138 A HN 0.565 nan 8.150 nan 0.000 0.527 139 G N -0.523 108.547 108.800 0.450 0.000 2.587 139 G HA2 0.103 4.059 3.960 -0.008 0.000 0.212 139 G HA3 0.103 4.059 3.960 -0.008 0.000 0.212 139 G C -0.479 174.655 174.900 0.391 0.000 1.327 139 G CA -0.204 45.143 45.100 0.412 0.000 0.898 139 G HN 1.723 nan 8.290 nan 0.000 0.551 140 L N -3.681 117.745 121.223 0.338 0.000 2.600 140 L HA 0.849 5.185 4.340 -0.008 0.000 0.257 140 L C 0.586 177.574 176.870 0.197 0.000 1.048 140 L CA -1.223 53.710 54.840 0.155 0.000 0.869 140 L CB 1.573 43.727 42.059 0.159 0.000 1.482 140 L HN 1.494 nan 8.230 nan 0.000 0.408 141 L N -0.261 120.990 121.223 0.046 0.000 3.895 141 L HA -0.213 4.123 4.340 -0.008 0.000 0.511 141 L C -0.833 176.177 176.870 0.233 0.000 1.222 141 L CA 0.483 55.373 54.840 0.083 0.000 0.739 141 L CB -1.373 40.755 42.059 0.115 0.000 1.425 141 L HN 0.500 nan 8.230 nan 0.000 0.817 142 W N 1.159 122.447 121.300 -0.020 0.000 2.158 142 W HA 0.232 4.887 4.660 -0.008 0.000 0.339 142 W C -0.941 175.563 176.519 -0.025 0.000 1.294 142 W CA -1.635 55.692 57.345 -0.031 0.000 1.231 142 W CB -0.557 28.877 29.460 -0.043 0.000 1.143 142 W HN 0.059 nan 8.180 nan 0.000 0.571 143 P HA -0.016 nan 4.420 nan 0.000 0.251 143 P C 1.376 178.680 177.300 0.007 0.000 1.223 143 P CA 0.911 64.035 63.100 0.039 0.000 0.796 143 P CB 0.309 31.988 31.700 -0.035 0.000 1.068 144 T N -0.493 114.100 114.554 0.064 0.000 2.665 144 T HA -0.132 4.213 4.350 -0.008 0.000 0.268 144 T C 1.745 176.461 174.700 0.026 0.000 1.035 144 T CA 2.002 64.126 62.100 0.039 0.000 1.151 144 T CB -0.982 67.927 68.868 0.068 0.000 0.862 144 T HN 0.228 nan 8.240 nan 0.000 0.438 145 G N 0.898 109.757 108.800 0.097 0.000 3.609 145 G HA2 0.320 4.275 3.960 -0.008 0.000 0.280 145 G HA3 0.320 4.275 3.960 -0.008 0.000 0.280 145 G C 0.244 175.196 174.900 0.087 0.000 1.155 145 G CA -0.584 44.567 45.100 0.086 0.000 0.876 145 G HN 0.207 nan 8.290 nan 0.000 0.535 146 R N 1.595 122.058 120.500 -0.060 0.000 2.438 146 R HA 0.348 4.683 4.340 -0.008 0.000 0.287 146 R C 0.792 176.869 176.300 -0.371 0.000 1.077 146 R CA -0.215 55.674 56.100 -0.351 0.000 1.034 146 R CB 0.027 29.873 30.300 -0.757 0.000 0.993 146 R HN 0.094 nan 8.270 nan 0.000 0.459 147 T N 0.959 115.287 114.554 -0.378 0.000 2.926 147 T HA 0.113 4.459 4.350 -0.008 0.000 0.307 147 T C 0.212 174.627 174.700 -0.475 0.000 1.059 147 T CA -0.511 61.229 62.100 -0.600 0.000 1.122 147 T CB 0.647 69.252 68.868 -0.439 0.000 0.972 147 T HN 0.664 nan 8.240 nan 0.000 0.545 148 E N 0.700 120.590 120.200 -0.517 0.000 2.311 148 E HA 0.094 4.439 4.350 -0.008 0.000 0.198 148 E C 0.029 176.027 176.600 -1.003 0.000 1.115 148 E CA -0.367 55.450 56.400 -0.970 0.000 1.140 148 E CB -0.112 29.277 29.700 -0.519 0.000 1.204 148 E HN 0.438 nan 8.360 nan 0.000 0.446 149 N N 0.619 118.920 118.700 -0.666 0.000 2.605 149 N HA -0.015 4.720 4.740 -0.008 0.000 0.258 149 N C -0.215 175.032 175.510 -0.439 0.000 1.156 149 N CA 0.014 52.807 53.050 -0.427 0.000 1.008 149 N CB 0.069 38.411 38.487 -0.241 0.000 1.354 149 N HN 0.314 nan 8.380 nan 0.000 0.509 150 W N 2.519 123.694 121.300 -0.208 0.000 2.381 150 W HA -0.035 4.621 4.660 -0.007 0.000 0.301 150 W C 2.184 178.578 176.519 -0.209 0.000 1.205 150 W CA 0.591 57.764 57.345 -0.286 0.000 1.285 150 W CB -0.179 29.087 29.460 -0.323 0.000 1.133 150 W HN 0.575 nan 8.180 nan 0.000 0.521 151 A N 1.083 123.939 122.820 0.059 0.000 1.908 151 A HA -0.257 4.059 4.320 -0.008 0.000 0.218 151 A C 1.795 179.372 177.584 -0.012 0.000 1.181 151 A CA 2.237 54.279 52.037 0.009 0.000 0.627 151 A CB -0.910 18.085 19.000 -0.007 0.000 0.818 151 A HN 0.288 nan 8.150 nan 0.000 0.445 152 N N -0.051 118.630 118.700 -0.031 0.000 2.142 152 N HA -0.038 4.697 4.740 -0.008 0.000 0.186 152 N C 1.593 177.104 175.510 0.003 0.000 1.023 152 N CA 1.369 54.408 53.050 -0.018 0.000 0.852 152 N CB -0.451 38.017 38.487 -0.032 0.000 0.998 152 N HN 0.561 nan 8.380 nan 0.000 0.424 153 I N 0.833 121.392 120.570 -0.018 0.000 2.163 153 I HA -0.273 3.892 4.170 -0.008 0.000 0.243 153 I C 2.224 178.357 176.117 0.026 0.000 1.085 153 I CA 1.217 62.522 61.300 0.009 0.000 1.347 153 I CB -0.342 37.631 38.000 -0.046 0.000 1.044 153 I HN 0.085 nan 8.210 nan 0.000 0.408 154 A N 0.563 123.380 122.820 -0.005 0.000 1.902 154 A HA -0.257 4.059 4.320 -0.008 0.000 0.217 154 A C 2.430 180.060 177.584 0.077 0.000 1.181 154 A CA 1.882 53.925 52.037 0.010 0.000 0.623 154 A CB -0.658 18.326 19.000 -0.026 0.000 0.818 154 A HN 0.362 nan 8.150 nan 0.000 0.443 155 R N -0.453 120.080 120.500 0.054 0.000 2.075 155 R HA -0.029 4.307 4.340 -0.008 0.000 0.232 155 R C 2.002 178.387 176.300 0.142 0.000 1.126 155 R CA 1.426 57.574 56.100 0.080 0.000 0.963 155 R CB -0.378 29.939 30.300 0.027 0.000 0.858 155 R HN 0.521 nan 8.270 nan 0.000 0.435 156 L N 0.532 121.819 121.223 0.107 0.000 2.046 156 L HA -0.191 4.145 4.340 -0.008 0.000 0.208 156 L C 2.390 179.343 176.870 0.138 0.000 1.077 156 L CA 1.177 56.081 54.840 0.107 0.000 0.747 156 L CB -0.372 41.736 42.059 0.081 0.000 0.896 156 L HN 0.275 nan 8.230 nan 0.000 0.432 157 L N -1.126 120.193 121.223 0.160 0.000 2.141 157 L HA -0.238 4.098 4.340 -0.008 0.000 0.209 157 L C 2.621 179.637 176.870 0.242 0.000 1.094 157 L CA 1.030 55.982 54.840 0.187 0.000 0.763 157 L CB -0.670 41.489 42.059 0.167 0.000 0.908 157 L HN 0.339 nan 8.230 nan 0.000 0.437 158 H N -0.251 118.930 119.070 0.186 0.000 2.357 158 H HA -0.121 4.431 4.556 -0.008 0.000 0.301 158 H C 2.408 177.958 175.328 0.370 0.000 1.082 158 H CA 1.866 58.086 56.048 0.286 0.000 1.342 158 H CB 0.148 30.039 29.762 0.215 0.000 1.389 158 H HN 0.106 nan 8.280 nan 0.000 0.511 159 S N 0.014 115.888 115.700 0.290 0.000 2.368 159 S HA -0.139 4.326 4.470 -0.008 0.000 0.225 159 S C 2.388 177.171 174.600 0.306 0.000 1.030 159 S CA 0.857 59.233 58.200 0.292 0.000 0.999 159 S CB -0.551 62.797 63.200 0.245 0.000 0.844 159 S HN 0.666 nan 8.310 nan 0.000 0.459 160 A N 1.747 124.682 122.820 0.193 0.000 1.877 160 A HA 0.106 4.421 4.320 -0.008 0.000 0.216 160 A C 2.389 180.065 177.584 0.155 0.000 1.186 160 A CA 1.739 53.866 52.037 0.149 0.000 0.620 160 A CB -1.231 17.865 19.000 0.159 0.000 0.822 160 A HN 0.510 nan 8.150 nan 0.000 0.443 161 A N -1.410 121.494 122.820 0.140 0.000 1.883 161 A HA -0.202 4.114 4.320 -0.008 0.000 0.217 161 A C 1.947 179.463 177.584 -0.112 0.000 1.186 161 A CA 1.531 53.580 52.037 0.020 0.000 0.624 161 A CB -0.997 18.001 19.000 -0.003 0.000 0.822 161 A HN 0.744 nan 8.150 nan 0.000 0.444 162 W N -0.158 121.153 121.300 0.019 0.000 2.595 162 W HA 0.136 4.791 4.660 -0.007 0.000 0.257 162 W C 2.355 178.949 176.519 0.124 0.000 1.267 162 W CA 0.717 58.104 57.345 0.070 0.000 1.300 162 W CB -0.287 29.183 29.460 0.015 0.000 1.120 162 W HN 0.398 nan 8.180 nan 0.000 0.618 163 G N 0.217 109.102 108.800 0.140 0.000 2.422 163 G HA2 -0.196 3.760 3.960 -0.008 0.000 0.218 163 G HA3 -0.196 3.760 3.960 -0.008 0.000 0.218 163 G C 1.393 176.213 174.900 -0.133 0.000 1.140 163 G CA 0.916 45.845 45.100 -0.285 0.000 0.775 163 G HN 0.236 nan 8.290 nan 0.000 0.545 164 I N 0.020 120.568 120.570 -0.037 0.000 2.277 164 I HA -0.046 4.119 4.170 -0.008 0.000 0.243 164 I C 2.682 178.775 176.117 -0.040 0.000 1.094 164 I CA 0.867 62.158 61.300 -0.015 0.000 1.393 164 I CB -0.117 37.896 38.000 0.023 0.000 1.078 164 I HN 0.071 nan 8.210 nan 0.000 0.417 165 K N 0.602 120.938 120.400 -0.107 0.000 2.147 165 K HA -0.163 4.153 4.320 -0.008 0.000 0.205 165 K C 1.062 177.681 176.600 0.033 0.000 1.049 165 K CA 1.241 57.438 56.287 -0.149 0.000 0.936 165 K CB -0.100 32.069 32.500 -0.551 0.000 0.722 165 K HN 0.249 nan 8.250 nan 0.000 0.446 166 D N 0.610 121.093 120.400 0.138 0.000 2.340 166 D HA -0.027 4.609 4.640 -0.008 0.000 0.220 166 D C 0.704 177.056 176.300 0.088 0.000 1.039 166 D CA 0.269 54.383 54.000 0.189 0.000 0.866 166 D CB 0.133 41.127 40.800 0.322 0.000 0.913 166 D HN 0.151 nan 8.370 nan 0.000 0.523 167 S N -0.298 115.421 115.700 0.031 0.000 2.661 167 S HA 0.177 4.642 4.470 -0.008 0.000 0.265 167 S C 1.322 175.937 174.600 0.025 0.000 1.225 167 S CA -0.292 57.914 58.200 0.010 0.000 0.986 167 S CB 1.386 64.581 63.200 -0.008 0.000 1.008 167 S HN 0.046 nan 8.310 nan 0.000 0.565 168 S N -0.302 115.410 115.700 0.020 0.000 2.575 168 S HA 0.234 4.699 4.470 -0.008 0.000 0.215 168 S C 0.490 175.103 174.600 0.021 0.000 0.966 168 S CA -0.543 57.671 58.200 0.024 0.000 0.911 168 S CB -0.866 62.346 63.200 0.021 0.000 0.780 168 S HN 0.598 nan 8.310 nan 0.000 0.514 169 L N 2.688 123.924 121.223 0.020 0.000 2.559 169 L HA 0.204 4.540 4.340 -0.008 0.000 0.274 169 L C 0.383 177.265 176.870 0.020 0.000 1.205 169 L CA 0.156 55.009 54.840 0.022 0.000 0.907 169 L CB 0.557 42.631 42.059 0.025 0.000 1.153 169 L HN 0.266 nan 8.230 nan 0.000 0.490 170 S N 5.257 120.969 115.700 0.020 0.000 2.720 170 S HA 0.502 4.968 4.470 -0.008 0.000 0.278 170 S C -2.394 172.217 174.600 0.019 0.000 1.172 170 S CA -1.168 57.043 58.200 0.019 0.000 1.019 170 S CB 1.423 64.634 63.200 0.019 0.000 1.049 170 S HN 0.393 nan 8.310 nan 0.000 0.483 171 P HA 0.296 nan 4.420 nan 0.000 0.272 171 P C -0.666 176.645 177.300 0.018 0.000 1.230 171 P CA -0.548 62.563 63.100 0.019 0.000 0.788 171 P CB 0.511 32.223 31.700 0.020 0.000 0.949 172 K N 2.057 122.464 120.400 0.013 0.000 2.258 172 K HA 0.297 4.612 4.320 -0.008 0.000 0.264 172 K C -1.858 174.748 176.600 0.011 0.000 1.007 172 K CA -1.648 54.644 56.287 0.008 0.000 0.941 172 K CB -0.486 32.010 32.500 -0.007 0.000 0.966 172 K HN 0.387 nan 8.250 nan 0.000 0.480 173 P HA 0.218 nan 4.420 nan 0.000 0.281 173 P C -1.214 176.084 177.300 -0.004 0.000 1.264 173 P CA -0.556 62.548 63.100 0.007 0.000 0.824 173 P CB 0.832 32.538 31.700 0.010 0.000 1.092 174 K N 0.984 121.373 120.400 -0.018 0.000 2.249 174 K HA 0.363 4.678 4.320 -0.008 0.000 0.280 174 K C 0.104 176.690 176.600 -0.024 0.000 1.033 174 K CA -0.391 55.885 56.287 -0.019 0.000 0.946 174 K CB 0.289 32.773 32.500 -0.027 0.000 1.005 174 K HN 0.408 nan 8.250 nan 0.000 0.469 175 I N 4.293 124.878 120.570 0.025 0.000 2.325 175 I HA 0.212 4.377 4.170 -0.008 0.000 0.291 175 I C 0.075 176.271 176.117 0.132 0.000 1.019 175 I CA -0.256 61.091 61.300 0.079 0.000 1.302 175 I CB 0.948 39.014 38.000 0.110 0.000 1.401 175 I HN 0.505 nan 8.210 nan 0.000 0.485 176 M N 7.544 127.193 119.600 0.082 0.000 2.528 176 M HA 0.588 5.063 4.480 -0.008 0.000 0.321 176 M C -1.537 174.827 176.300 0.106 0.000 1.153 176 M CA -0.534 54.820 55.300 0.089 0.000 0.951 176 M CB 2.074 34.626 32.600 -0.080 0.000 1.705 176 M HN 0.450 nan 8.290 nan 0.000 0.451 177 I N 3.463 124.094 120.570 0.102 0.000 2.378 177 I HA 0.310 4.475 4.170 -0.008 0.000 0.291 177 I C -0.774 175.388 176.117 0.075 0.000 0.992 177 I CA -0.570 60.738 61.300 0.013 0.000 1.154 177 I CB 1.466 39.375 38.000 -0.151 0.000 1.315 177 I HN 0.705 nan 8.210 nan 0.000 0.448 178 H N 7.174 126.181 119.070 -0.104 0.000 2.511 178 H HA 0.520 5.072 4.556 -0.007 0.000 0.328 178 H C -1.613 173.573 175.328 -0.236 0.000 1.044 178 H CA -0.906 55.082 56.048 -0.101 0.000 1.212 178 H CB 1.392 31.139 29.762 -0.025 0.000 1.428 178 H HN 0.337 nan 8.280 nan 0.000 0.483 179 L N 4.858 126.009 121.223 -0.119 0.000 2.333 179 L HA 0.189 4.524 4.340 -0.008 0.000 0.269 179 L C 0.191 176.954 176.870 -0.178 0.000 1.010 179 L CA -0.590 54.033 54.840 -0.362 0.000 0.818 179 L CB 1.689 43.485 42.059 -0.437 0.000 1.306 179 L HN 0.829 nan 8.230 nan 0.000 0.430 180 D N 0.492 120.755 120.400 -0.228 0.000 2.478 180 D HA 0.076 4.712 4.640 -0.008 0.000 0.269 180 D C -0.438 175.819 176.300 -0.072 0.000 1.232 180 D CA -0.358 53.591 54.000 -0.086 0.000 1.059 180 D CB 0.224 40.959 40.800 -0.108 0.000 1.104 180 D HN 0.434 nan 8.370 nan 0.000 0.566 181 N N -0.844 117.839 118.700 -0.028 0.000 2.669 181 N HA -0.116 4.620 4.740 -0.008 0.000 0.266 181 N C 1.169 176.464 175.510 -0.358 0.000 1.024 181 N CA 0.834 53.719 53.050 -0.275 0.000 0.766 181 N CB -1.455 36.697 38.487 -0.559 0.000 0.898 181 N HN 0.725 nan 8.380 nan 0.000 0.548 182 G N 0.389 109.215 108.800 0.044 0.000 2.462 182 G HA2 -0.242 3.714 3.960 -0.008 0.000 0.220 182 G HA3 -0.242 3.714 3.960 -0.008 0.000 0.220 182 G C 1.387 176.378 174.900 0.152 0.000 1.121 182 G CA 0.861 46.042 45.100 0.134 0.000 0.758 182 G HN 0.760 nan 8.290 nan 0.000 0.559 183 W N 0.623 122.116 121.300 0.322 0.000 2.595 183 W HA 0.145 4.800 4.660 -0.008 0.000 0.257 183 W C -0.293 176.385 176.519 0.265 0.000 1.267 183 W CA 0.280 57.798 57.345 0.287 0.000 1.300 183 W CB -0.288 29.395 29.460 0.370 0.000 1.120 183 W HN 0.127 nan 8.180 nan 0.000 0.618 184 D N 1.550 121.649 120.400 -0.501 0.000 2.483 184 D HA -0.055 4.581 4.640 -0.008 0.000 0.220 184 D C 1.333 177.642 176.300 0.015 0.000 1.173 184 D CA -0.472 53.276 54.000 -0.421 0.000 0.964 184 D CB -0.686 39.506 40.800 -1.013 0.000 1.046 184 D HN 0.244 nan 8.370 nan 0.000 0.517 185 W N 3.844 125.182 121.300 0.063 0.000 2.338 185 W HA -0.196 4.460 4.660 -0.006 0.000 0.304 185 W C 1.352 177.962 176.519 0.152 0.000 1.212 185 W CA 1.381 58.803 57.345 0.127 0.000 1.264 185 W CB -0.221 29.323 29.460 0.140 0.000 1.142 185 W HN 0.419 nan 8.180 nan 0.000 0.512 186 G N 0.591 109.319 108.800 -0.120 0.000 2.476 186 G HA2 -0.338 3.617 3.960 -0.008 0.000 0.218 186 G HA3 -0.338 3.617 3.960 -0.008 0.000 0.218 186 G C 1.398 176.206 174.900 -0.154 0.000 1.164 186 G CA 1.921 46.883 45.100 -0.229 0.000 0.768 186 G HN 0.326 nan 8.290 nan 0.000 0.560 187 T N 0.594 115.105 114.554 -0.072 0.000 2.812 187 T HA -0.060 4.285 4.350 -0.008 0.000 0.264 187 T C 2.524 177.334 174.700 0.182 0.000 1.042 187 T CA 1.271 63.421 62.100 0.084 0.000 1.140 187 T CB -0.141 68.720 68.868 -0.011 0.000 0.870 187 T HN 0.160 nan 8.240 nan 0.000 0.445 188 Q N 1.324 121.159 119.800 0.059 0.000 2.061 188 Q HA -0.116 4.220 4.340 -0.008 0.000 0.204 188 Q C 2.323 178.441 176.000 0.195 0.000 0.984 188 Q CA 1.455 57.362 55.803 0.174 0.000 0.846 188 Q CB -0.728 28.202 28.738 0.321 0.000 0.902 188 Q HN 0.441 nan 8.270 nan 0.000 0.421 189 N N 0.169 118.739 118.700 -0.216 0.000 2.084 189 N HA -0.176 4.560 4.740 -0.008 0.000 0.190 189 N C 1.355 176.910 175.510 0.075 0.000 1.030 189 N CA 1.476 54.406 53.050 -0.199 0.000 0.849 189 N CB -0.433 37.434 38.487 -1.032 0.000 1.012 189 N HN 0.348 nan 8.380 nan 0.000 0.423 190 W N -0.096 121.120 121.300 -0.139 0.000 2.335 190 W HA -0.129 4.526 4.660 -0.008 0.000 0.311 190 W C 2.016 178.437 176.519 -0.164 0.000 1.213 190 W CA 1.503 58.782 57.345 -0.109 0.000 1.274 190 W CB -0.936 28.497 29.460 -0.045 0.000 1.148 190 W HN 0.273 nan 8.180 nan 0.000 0.498 191 W N -0.278 120.844 121.300 -0.297 0.000 2.380 191 W HA -0.244 4.412 4.660 -0.008 0.000 0.317 191 W C 2.374 178.473 176.519 -0.699 0.000 1.196 191 W CA 2.650 59.606 57.345 -0.648 0.000 1.307 191 W CB -1.209 28.038 29.460 -0.354 0.000 1.157 191 W HN -0.079 nan 8.180 nan 0.000 0.483 192 Y N 0.385 120.688 120.300 0.004 0.000 2.224 192 Y HA -0.257 4.289 4.550 -0.007 0.000 0.289 192 Y C 2.710 178.397 175.900 -0.356 0.000 1.146 192 Y CA 2.200 60.144 58.100 -0.260 0.000 1.182 192 Y CB -1.266 36.736 38.460 -0.763 0.000 0.983 192 Y HN -0.134 nan 8.280 nan 0.000 0.524 193 T N 0.020 114.544 114.554 -0.050 0.000 2.674 193 T HA -0.188 4.157 4.350 -0.008 0.000 0.265 193 T C 1.766 176.238 174.700 -0.381 0.000 1.039 193 T CA 1.609 63.684 62.100 -0.042 0.000 1.150 193 T CB -0.343 68.531 68.868 0.010 0.000 0.864 193 T HN 0.368 nan 8.240 nan 0.000 0.427 194 N N 0.754 118.944 118.700 -0.850 0.000 2.188 194 N HA -0.041 4.694 4.740 -0.008 0.000 0.184 194 N C 1.977 176.862 175.510 -1.043 0.000 1.018 194 N CA 0.721 53.007 53.050 -1.273 0.000 0.858 194 N CB -0.357 36.540 38.487 -2.650 0.000 0.989 194 N HN 0.201 nan 8.380 nan 0.000 0.426 195 V N 1.814 121.126 119.914 -1.003 0.000 2.307 195 V HA -0.129 3.986 4.120 -0.008 0.000 0.245 195 V C 2.379 178.286 176.094 -0.312 0.000 1.045 195 V CA 1.112 63.033 62.300 -0.632 0.000 1.024 195 V CB -0.392 30.892 31.823 -0.898 0.000 0.651 195 V HN 0.216 nan 8.190 nan 0.000 0.449 196 L N 0.621 121.710 121.223 -0.224 0.000 2.201 196 L HA -0.139 4.197 4.340 -0.008 0.000 0.212 196 L C 2.482 179.326 176.870 -0.043 0.000 1.105 196 L CA 1.466 56.278 54.840 -0.047 0.000 0.775 196 L CB -0.592 41.503 42.059 0.059 0.000 0.913 196 L HN 0.472 nan 8.230 nan 0.000 0.440 197 K N -0.791 119.542 120.400 -0.112 0.000 2.486 197 K HA -0.099 4.217 4.320 -0.008 0.000 0.194 197 K C 1.534 178.089 176.600 -0.075 0.000 1.033 197 K CA 0.449 56.687 56.287 -0.081 0.000 1.004 197 K CB 0.036 32.467 32.500 -0.115 0.000 0.798 197 K HN 0.247 nan 8.250 nan 0.000 0.495 198 Q N 0.633 120.381 119.800 -0.086 0.000 2.224 198 Q HA -0.032 4.303 4.340 -0.008 0.000 0.203 198 Q C 1.518 177.491 176.000 -0.045 0.000 0.970 198 Q CA 1.594 57.361 55.803 -0.059 0.000 0.865 198 Q CB -0.072 28.634 28.738 -0.053 0.000 0.922 198 Q HN 0.731 nan 8.270 nan 0.000 0.445 199 G N 0.059 108.838 108.800 -0.033 0.000 2.175 199 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.244 199 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.244 199 G C 0.993 175.858 174.900 -0.057 0.000 0.982 199 G CA 1.145 46.227 45.100 -0.029 0.000 0.641 199 G HN 0.492 nan 8.290 nan 0.000 0.527 200 T N -1.655 112.851 114.554 -0.079 0.000 3.031 200 T HA 0.492 4.838 4.350 -0.008 0.000 0.236 200 T C 1.210 175.840 174.700 -0.117 0.000 1.005 200 T CA 0.812 62.798 62.100 -0.190 0.000 1.230 200 T CB 0.036 68.789 68.868 -0.191 0.000 0.913 200 T HN 0.982 nan 8.240 nan 0.000 0.419 201 L N 2.837 124.090 121.223 0.049 0.000 2.410 201 L HA 0.353 4.688 4.340 -0.008 0.000 0.273 201 L C -0.323 176.684 176.870 0.229 0.000 1.144 201 L CA 0.025 55.010 54.840 0.242 0.000 0.863 201 L CB 0.055 42.234 42.059 0.199 0.000 1.140 201 L HN 0.334 nan 8.230 nan 0.000 0.463 202 E N 4.236 124.625 120.200 0.316 0.000 2.249 202 E HA 0.218 4.563 4.350 -0.008 0.000 0.263 202 E C 0.733 177.515 176.600 0.304 0.000 0.950 202 E CA -0.836 55.717 56.400 0.256 0.000 0.827 202 E CB 1.595 31.426 29.700 0.217 0.000 1.220 202 E HN 0.641 nan 8.360 nan 0.000 0.411 203 L N 0.957 122.299 121.223 0.199 0.000 2.127 203 L HA -0.215 4.121 4.340 -0.008 0.000 0.211 203 L C 2.337 179.134 176.870 -0.123 0.000 1.089 203 L CA 1.617 56.474 54.840 0.028 0.000 0.757 203 L CB -0.325 41.752 42.059 0.029 0.000 0.899 203 L HN 0.565 nan 8.230 nan 0.000 0.434 204 S N -2.012 113.704 115.700 0.027 0.000 2.515 204 S HA -0.126 4.340 4.470 -0.008 0.000 0.231 204 S C 1.347 175.978 174.600 0.052 0.000 0.987 204 S CA 0.706 58.916 58.200 0.016 0.000 0.936 204 S CB -0.265 62.981 63.200 0.078 0.000 0.766 204 S HN 0.383 nan 8.310 nan 0.000 0.528 205 D N 1.012 121.519 120.400 0.179 0.000 2.317 205 D HA 0.178 4.813 4.640 -0.008 0.000 0.211 205 D C 0.365 176.804 176.300 0.232 0.000 0.966 205 D CA 0.582 54.707 54.000 0.209 0.000 0.876 205 D CB 0.029 41.059 40.800 0.383 0.000 0.927 205 D HN 0.670 nan 8.370 nan 0.000 0.519 206 F N -1.326 118.645 119.950 0.035 0.000 2.640 206 F HA 0.489 5.012 4.527 -0.007 0.000 0.324 206 F C 0.261 176.074 175.800 0.021 0.000 1.077 206 F CA -1.124 56.892 58.000 0.027 0.000 0.965 206 F CB 1.035 40.081 39.000 0.075 0.000 1.351 206 F HN -0.406 nan 8.300 nan 0.000 0.487 207 D N 0.401 120.835 120.400 0.057 0.000 2.469 207 D HA 0.204 4.840 4.640 -0.008 0.000 0.240 207 D C 0.074 176.378 176.300 0.008 0.000 1.087 207 D CA 0.861 54.829 54.000 -0.053 0.000 0.876 207 D CB 1.041 41.836 40.800 -0.009 0.000 1.160 207 D HN 0.425 nan 8.370 nan 0.000 0.497 208 M N 0.456 120.147 119.600 0.152 0.000 2.572 208 M HA 0.468 4.943 4.480 -0.008 0.000 0.299 208 M C -0.999 175.453 176.300 0.252 0.000 1.205 208 M CA -0.437 54.946 55.300 0.137 0.000 0.876 208 M CB 3.357 35.977 32.600 0.033 0.000 1.728 208 M HN -0.346 nan 8.290 nan 0.000 0.458 209 M N 1.325 121.034 119.600 0.183 0.000 2.134 209 M HA 0.540 5.016 4.480 -0.008 0.000 0.310 209 M C -0.159 176.229 176.300 0.147 0.000 0.966 209 M CA -0.560 54.863 55.300 0.205 0.000 0.922 209 M CB 1.897 34.584 32.600 0.144 0.000 1.537 209 M HN 0.857 nan 8.290 nan 0.000 0.424 210 G N 2.127 111.007 108.800 0.133 0.000 2.420 210 G HA2 0.764 4.720 3.960 -0.008 0.000 0.331 210 G HA3 0.764 4.720 3.960 -0.008 0.000 0.331 210 G C -0.970 174.031 174.900 0.170 0.000 1.168 210 G CA -0.606 44.536 45.100 0.070 0.000 0.936 210 G HN 0.658 nan 8.290 nan 0.000 0.479 211 V N -1.234 118.771 119.914 0.151 0.000 3.007 211 V HA 0.850 4.965 4.120 -0.008 0.000 0.311 211 V C -0.094 176.140 176.094 0.234 0.000 1.120 211 V CA -0.962 61.479 62.300 0.235 0.000 0.980 211 V CB 1.643 33.582 31.823 0.194 0.000 1.033 211 V HN 0.663 nan 8.190 nan 0.000 0.429 212 S N 2.734 118.621 115.700 0.313 0.000 2.585 212 S HA 0.799 5.265 4.470 -0.008 0.000 0.277 212 S C -0.940 173.822 174.600 0.270 0.000 1.241 212 S CA -0.209 58.142 58.200 0.251 0.000 1.041 212 S CB 1.041 64.426 63.200 0.310 0.000 0.987 212 S HN 0.973 nan 8.310 nan 0.000 0.512 213 F N 3.291 123.193 119.950 -0.080 0.000 2.745 213 F HA 0.508 5.031 4.527 -0.006 0.000 0.343 213 F C -1.991 173.721 175.800 -0.146 0.000 1.196 213 F CA -0.731 57.298 58.000 0.049 0.000 1.021 213 F CB 0.535 39.602 39.000 0.112 0.000 1.297 213 F HN 0.507 nan 8.300 nan 0.000 0.486 214 Y N 6.328 126.397 120.300 -0.385 0.000 2.485 214 Y HA 0.483 5.028 4.550 -0.007 0.000 0.345 214 Y C -1.851 173.487 175.900 -0.937 0.000 0.998 214 Y CA -1.835 55.870 58.100 -0.657 0.000 1.059 214 Y CB 1.801 39.983 38.460 -0.462 0.000 1.234 214 Y HN 0.348 nan 8.280 nan 0.000 0.461 215 P HA 0.020 nan 4.420 nan 0.000 0.257 215 P C 0.021 176.631 177.300 -1.150 0.000 1.241 215 P CA 0.589 63.155 63.100 -0.890 0.000 0.816 215 P CB 0.259 31.587 31.700 -0.620 0.000 1.150 216 F N -3.541 115.870 119.950 -0.899 0.000 2.750 216 F HA 0.459 4.982 4.527 -0.007 0.000 0.297 216 F C 0.353 175.736 175.800 -0.694 0.000 1.138 216 F CA -1.653 55.785 58.000 -0.938 0.000 1.346 216 F CB -1.132 37.383 39.000 -0.809 0.000 0.965 216 F HN -0.290 nan 8.300 nan 0.000 0.514 217 Y N 0.231 120.427 120.300 -0.174 0.000 2.527 217 Y HA 0.478 5.023 4.550 -0.008 0.000 0.247 217 Y C 0.516 175.953 175.900 -0.771 0.000 1.138 217 Y CA -0.916 56.923 58.100 -0.435 0.000 1.228 217 Y CB 0.505 38.838 38.460 -0.211 0.000 1.252 217 Y HN 0.185 nan 8.280 nan 0.000 0.531 218 S N -0.823 114.652 115.700 -0.374 0.000 2.744 218 S HA 0.118 4.583 4.470 -0.008 0.000 0.310 218 S C 0.491 174.907 174.600 -0.307 0.000 0.896 218 S CA -0.016 57.995 58.200 -0.314 0.000 0.807 218 S CB -0.155 62.883 63.200 -0.270 0.000 1.007 218 S HN 0.173 nan 8.310 nan 0.000 0.483 219 S N 2.726 118.325 115.700 -0.169 0.000 2.555 219 S HA 0.016 4.482 4.470 -0.008 0.000 0.230 219 S C 1.434 175.888 174.600 -0.244 0.000 0.978 219 S CA 1.143 59.263 58.200 -0.134 0.000 0.934 219 S CB -0.252 62.944 63.200 -0.007 0.000 0.766 219 S HN 0.615 nan 8.310 nan 0.000 0.533 220 S N 1.619 117.050 115.700 -0.449 0.000 2.522 220 S HA 0.322 4.787 4.470 -0.008 0.000 0.227 220 S C 1.293 175.334 174.600 -0.931 0.000 0.986 220 S CA 0.484 58.310 58.200 -0.623 0.000 0.929 220 S CB -0.257 62.474 63.200 -0.782 0.000 0.769 220 S HN 0.749 nan 8.310 nan 0.000 0.529 221 A N 3.002 125.221 122.820 -1.002 0.000 2.958 221 A HA 0.314 4.629 4.320 -0.008 0.000 0.247 221 A C 0.984 178.544 177.584 -0.041 0.000 1.679 221 A CA -0.420 51.146 52.037 -0.786 0.000 1.345 221 A CB -1.057 17.484 19.000 -0.765 0.000 1.013 221 A HN 0.420 nan 8.150 nan 0.000 0.641 222 T N -2.473 112.106 114.554 0.042 0.000 2.828 222 T HA 0.395 4.741 4.350 -0.008 0.000 0.290 222 T C 1.242 176.125 174.700 0.304 0.000 1.019 222 T CA -0.574 61.635 62.100 0.182 0.000 1.031 222 T CB 0.584 69.516 68.868 0.106 0.000 1.001 222 T HN 0.225 nan 8.240 nan 0.000 0.531 223 L N 1.296 122.663 121.223 0.240 0.000 2.141 223 L HA -0.076 4.259 4.340 -0.008 0.000 0.209 223 L C 3.152 180.046 176.870 0.039 0.000 1.094 223 L CA 1.417 56.319 54.840 0.104 0.000 0.763 223 L CB -0.779 41.313 42.059 0.054 0.000 0.908 223 L HN 0.950 nan 8.230 nan 0.000 0.437 224 S N 0.240 115.982 115.700 0.070 0.000 2.368 224 S HA -0.141 4.324 4.470 -0.008 0.000 0.224 224 S C 2.185 176.834 174.600 0.082 0.000 1.029 224 S CA 0.804 59.035 58.200 0.053 0.000 0.988 224 S CB -0.432 62.800 63.200 0.055 0.000 0.838 224 S HN 0.340 nan 8.310 nan 0.000 0.462 225 A N 1.712 124.619 122.820 0.145 0.000 1.930 225 A HA 0.126 4.441 4.320 -0.008 0.000 0.217 225 A C 2.213 179.940 177.584 0.238 0.000 1.175 225 A CA 1.422 53.596 52.037 0.228 0.000 0.627 225 A CB -0.824 18.373 19.000 0.327 0.000 0.815 225 A HN 0.501 nan 8.150 nan 0.000 0.443 226 L N -0.030 121.299 121.223 0.175 0.000 2.017 226 L HA -0.127 4.208 4.340 -0.008 0.000 0.208 226 L C 2.299 179.161 176.870 -0.014 0.000 1.073 226 L CA 2.770 57.629 54.840 0.033 0.000 0.745 226 L CB -0.605 41.214 42.059 -0.401 0.000 0.894 226 L HN 0.356 nan 8.230 nan 0.000 0.432 227 K N -0.549 119.827 120.400 -0.040 0.000 2.020 227 K HA -0.194 4.121 4.320 -0.008 0.000 0.212 227 K C 2.380 178.959 176.600 -0.035 0.000 1.050 227 K CA 2.153 58.412 56.287 -0.047 0.000 0.929 227 K CB -1.065 31.409 32.500 -0.044 0.000 0.714 227 K HN 0.389 nan 8.250 nan 0.000 0.443 228 S N -0.603 115.090 115.700 -0.012 0.000 2.368 228 S HA -0.142 4.323 4.470 -0.008 0.000 0.225 228 S C 2.141 176.679 174.600 -0.103 0.000 1.030 228 S CA 1.867 60.035 58.200 -0.054 0.000 0.999 228 S CB -0.801 62.392 63.200 -0.011 0.000 0.844 228 S HN 0.517 nan 8.310 nan 0.000 0.459 229 S N 0.622 116.341 115.700 0.032 0.000 2.356 229 S HA 0.031 4.496 4.470 -0.008 0.000 0.223 229 S C 1.877 176.518 174.600 0.068 0.000 1.032 229 S CA 1.359 59.634 58.200 0.125 0.000 1.005 229 S CB -0.585 62.800 63.200 0.309 0.000 0.867 229 S HN 0.589 nan 8.310 nan 0.000 0.449 230 L N 1.014 122.270 121.223 0.054 0.000 2.083 230 L HA -0.102 4.233 4.340 -0.008 0.000 0.209 230 L C 2.373 179.228 176.870 -0.023 0.000 1.083 230 L CA 1.375 56.245 54.840 0.049 0.000 0.752 230 L CB -0.783 41.289 42.059 0.022 0.000 0.899 230 L HN 0.276 nan 8.230 nan 0.000 0.433 231 D N 0.132 120.478 120.400 -0.089 0.000 2.123 231 D HA -0.164 4.471 4.640 -0.008 0.000 0.196 231 D C 2.003 178.169 176.300 -0.223 0.000 0.992 231 D CA 1.026 54.948 54.000 -0.131 0.000 0.833 231 D CB -0.225 40.492 40.800 -0.138 0.000 0.954 231 D HN 0.238 nan 8.370 nan 0.000 0.455 232 N N 0.024 118.477 118.700 -0.413 0.000 2.120 232 N HA -0.091 4.644 4.740 -0.008 0.000 0.188 232 N C 1.948 177.176 175.510 -0.471 0.000 1.024 232 N CA 0.725 53.316 53.050 -0.766 0.000 0.852 232 N CB -0.273 37.067 38.487 -1.912 0.000 1.003 232 N HN 0.293 nan 8.380 nan 0.000 0.424 233 M N 0.422 119.972 119.600 -0.083 0.000 2.117 233 M HA -0.076 4.400 4.480 -0.008 0.000 0.262 233 M C 2.225 178.636 176.300 0.185 0.000 1.065 233 M CA 1.463 56.977 55.300 0.356 0.000 1.114 233 M CB -0.227 32.642 32.600 0.448 0.000 1.361 233 M HN 0.136 nan 8.290 nan 0.000 0.408 234 A N 0.372 123.223 122.820 0.051 0.000 1.877 234 A HA -0.204 4.111 4.320 -0.008 0.000 0.216 234 A C 2.153 179.713 177.584 -0.039 0.000 1.186 234 A CA 1.973 54.024 52.037 0.022 0.000 0.620 234 A CB -0.652 18.344 19.000 -0.007 0.000 0.822 234 A HN 0.453 nan 8.150 nan 0.000 0.443 235 K N -1.001 119.332 120.400 -0.112 0.000 2.211 235 K HA -0.094 4.221 4.320 -0.008 0.000 0.203 235 K C 1.795 178.272 176.600 -0.204 0.000 1.050 235 K CA 1.657 57.858 56.287 -0.142 0.000 0.945 235 K CB -0.155 32.247 32.500 -0.164 0.000 0.732 235 K HN 0.486 nan 8.250 nan 0.000 0.451 236 T N -0.583 113.780 114.554 -0.320 0.000 2.809 236 T HA -0.053 4.293 4.350 -0.008 0.000 0.260 236 T C 0.956 175.242 174.700 -0.691 0.000 1.039 236 T CA 0.796 62.513 62.100 -0.638 0.000 1.141 236 T CB -0.032 68.138 68.868 -1.163 0.000 0.869 236 T HN 0.379 nan 8.240 nan 0.000 0.437 237 W N 0.783 122.094 121.300 0.019 0.000 2.871 237 W HA 0.386 5.042 4.660 -0.008 0.000 0.340 237 W C 0.751 177.236 176.519 -0.057 0.000 1.058 237 W CA -0.694 56.637 57.345 -0.023 0.000 1.633 237 W CB -0.774 28.657 29.460 -0.049 0.000 1.067 237 W HN 0.311 nan 8.180 nan 0.000 0.554 238 N N 1.885 120.644 118.700 0.099 0.000 2.716 238 N HA -0.202 4.534 4.740 -0.008 0.000 0.250 238 N C -0.282 175.249 175.510 0.035 0.000 1.033 238 N CA 0.906 53.981 53.050 0.042 0.000 0.727 238 N CB -0.618 37.874 38.487 0.009 0.000 0.950 238 N HN -0.192 nan 8.380 nan 0.000 0.541 239 K N 0.648 121.081 120.400 0.055 0.000 2.185 239 K HA 0.317 4.632 4.320 -0.008 0.000 0.240 239 K C 0.116 176.739 176.600 0.038 0.000 0.983 239 K CA -0.593 55.698 56.287 0.006 0.000 0.873 239 K CB 0.700 33.184 32.500 -0.028 0.000 1.118 239 K HN 0.289 nan 8.250 nan 0.000 0.441 240 E N 1.262 121.484 120.200 0.036 0.000 2.392 240 E HA 0.140 4.486 4.350 -0.008 0.000 0.264 240 E C -0.160 176.490 176.600 0.084 0.000 1.024 240 E CA 0.160 56.599 56.400 0.065 0.000 0.903 240 E CB 0.615 30.364 29.700 0.083 0.000 0.963 240 E HN 0.292 nan 8.360 nan 0.000 0.432 241 I N 1.347 121.972 120.570 0.092 0.000 2.646 241 I HA 0.602 4.767 4.170 -0.008 0.000 0.299 241 I C -0.459 175.728 176.117 0.117 0.000 1.036 241 I CA -0.665 60.696 61.300 0.102 0.000 1.074 241 I CB 1.972 40.028 38.000 0.094 0.000 1.258 241 I HN 0.499 nan 8.210 nan 0.000 0.430 242 A N 4.322 127.215 122.820 0.121 0.000 2.574 242 A HA 0.669 4.984 4.320 -0.008 0.000 0.297 242 A C -1.415 176.261 177.584 0.153 0.000 1.062 242 A CA -0.475 51.658 52.037 0.160 0.000 0.686 242 A CB 1.685 20.809 19.000 0.207 0.000 1.285 242 A HN 0.341 nan 8.150 nan 0.000 0.403 243 V N 3.230 123.255 119.914 0.185 0.000 2.353 243 V HA 0.244 4.360 4.120 -0.008 0.000 0.264 243 V C 1.256 177.511 176.094 0.269 0.000 1.049 243 V CA 0.489 62.898 62.300 0.182 0.000 0.896 243 V CB 1.003 32.920 31.823 0.157 0.000 1.025 243 V HN 1.215 nan 8.190 nan 0.000 0.475 244 V N 1.494 121.498 119.914 0.150 0.000 3.649 244 V HA 0.419 4.535 4.120 -0.008 0.000 0.275 244 V C 0.509 176.686 176.094 0.138 0.000 1.281 244 V CA 0.523 62.896 62.300 0.122 0.000 1.143 244 V CB -0.468 31.256 31.823 -0.165 0.000 0.892 244 V HN 0.836 nan 8.190 nan 0.000 0.441 245 E N -0.383 119.893 120.200 0.126 0.000 2.321 245 E HA 0.618 4.964 4.350 -0.008 0.000 0.281 245 E C -1.121 175.363 176.600 -0.194 0.000 0.910 245 E CA -0.172 56.272 56.400 0.073 0.000 0.770 245 E CB 2.399 32.121 29.700 0.036 0.000 1.225 245 E HN 0.286 nan 8.360 nan 0.000 0.417 246 T N 2.021 116.453 114.554 -0.202 0.000 2.830 246 T HA 0.453 4.799 4.350 -0.008 0.000 0.322 246 T C -1.877 172.646 174.700 -0.295 0.000 1.501 246 T CA -0.541 61.354 62.100 -0.342 0.000 1.036 246 T CB 1.433 70.382 68.868 0.136 0.000 1.379 246 T HN 0.528 nan 8.240 nan 0.000 0.493 247 N N 0.700 119.360 118.700 -0.067 0.000 2.494 247 N HA 0.548 5.284 4.740 -0.008 0.000 0.270 247 N C -2.146 173.554 175.510 0.316 0.000 1.285 247 N CA -0.899 52.187 53.050 0.061 0.000 0.812 247 N CB 2.144 40.940 38.487 0.514 0.000 1.557 247 N HN 0.505 nan 8.380 nan 0.000 0.487 248 W N 3.512 125.042 121.300 0.384 0.000 3.211 248 W HA 0.365 5.021 4.660 -0.006 0.000 0.335 248 W C -3.178 173.554 176.519 0.355 0.000 1.113 248 W CA -1.322 56.135 57.345 0.186 0.000 1.235 248 W CB 1.969 31.510 29.460 0.135 0.000 1.365 248 W HN 0.344 nan 8.180 nan 0.000 0.476 249 P HA 0.121 nan 4.420 nan 0.000 0.278 249 P C 0.648 177.939 177.300 -0.015 0.000 1.238 249 P CA 0.065 63.042 63.100 -0.206 0.000 0.794 249 P CB 1.480 32.896 31.700 -0.474 0.000 0.955 250 I N -1.094 119.527 120.570 0.084 0.000 3.883 250 I HA 0.291 4.457 4.170 -0.008 0.000 0.326 250 I C 0.385 176.554 176.117 0.086 0.000 1.283 250 I CA 0.080 61.479 61.300 0.166 0.000 1.161 250 I CB 0.270 38.362 38.000 0.154 0.000 1.012 250 I HN 0.161 nan 8.210 nan 0.000 0.421 251 S N 0.309 115.962 115.700 -0.079 0.000 2.605 251 S HA 0.443 4.909 4.470 -0.008 0.000 0.279 251 S C -1.242 173.112 174.600 -0.409 0.000 1.166 251 S CA -0.504 57.600 58.200 -0.160 0.000 0.975 251 S CB 1.552 64.707 63.200 -0.076 0.000 1.111 251 S HN 0.291 nan 8.310 nan 0.000 0.465 252 c N 8.054 126.292 118.600 -0.603 0.000 3.493 252 c HA 0.502 5.067 4.570 -0.008 0.000 0.228 252 c C -1.603 172.251 174.090 -0.394 0.000 1.227 252 c CA -1.133 54.788 56.329 -0.679 0.000 1.291 252 c CB -0.444 41.297 42.510 -1.282 0.000 1.820 252 c HN 0.810 nan 8.230 nan 0.000 0.547 253 P HA -0.069 nan 4.420 nan 0.000 0.215 253 P C -0.046 177.197 177.300 -0.094 0.000 1.157 253 P CA 1.565 64.598 63.100 -0.112 0.000 0.874 253 P CB 0.091 31.737 31.700 -0.090 0.000 0.790 254 N N -2.269 116.363 118.700 -0.114 0.000 2.675 254 N HA 0.186 4.922 4.740 -0.008 0.000 0.254 254 N C -3.088 172.368 175.510 -0.090 0.000 1.224 254 N CA -1.793 51.207 53.050 -0.084 0.000 0.777 254 N CB 0.312 38.756 38.487 -0.071 0.000 1.256 254 N HN 0.009 nan 8.380 nan 0.000 0.531 255 P HA 0.173 nan 4.420 nan 0.000 0.271 255 P C 0.656 177.935 177.300 -0.035 0.000 1.218 255 P CA -0.310 62.789 63.100 -0.003 0.000 0.780 255 P CB 1.859 33.668 31.700 0.183 0.000 0.901 256 R N 1.712 122.164 120.500 -0.080 0.000 2.153 256 R HA 0.027 4.362 4.340 -0.008 0.000 0.218 256 R C -0.045 175.962 176.300 -0.488 0.000 1.072 256 R CA 1.293 57.221 56.100 -0.287 0.000 0.990 256 R CB -0.492 29.608 30.300 -0.333 0.000 0.889 256 R HN 0.517 nan 8.270 nan 0.000 0.452 257 Y N -1.124 119.206 120.300 0.050 0.000 2.536 257 Y HA 0.466 5.011 4.550 -0.007 0.000 0.347 257 Y C 0.149 176.118 175.900 0.116 0.000 1.000 257 Y CA -1.260 56.874 58.100 0.058 0.000 1.051 257 Y CB 1.926 40.404 38.460 0.029 0.000 1.259 257 Y HN -0.236 nan 8.280 nan 0.000 0.468 258 S N 1.695 117.554 115.700 0.265 0.000 2.572 258 S HA 0.256 4.721 4.470 -0.008 0.000 0.279 258 S C -0.548 174.233 174.600 0.302 0.000 1.341 258 S CA -0.478 57.882 58.200 0.267 0.000 1.043 258 S CB 0.050 63.354 63.200 0.173 0.000 0.887 258 S HN 0.310 nan 8.310 nan 0.000 0.516 259 F N 2.608 122.617 119.950 0.098 0.000 2.406 259 F HA 0.338 4.860 4.527 -0.008 0.000 0.327 259 F C -1.851 173.993 175.800 0.072 0.000 1.153 259 F CA -1.950 56.106 58.000 0.093 0.000 1.218 259 F CB -0.326 38.766 39.000 0.154 0.000 1.215 259 F HN 0.311 nan 8.300 nan 0.000 0.570 260 P HA 0.018 nan 4.420 nan 0.000 0.268 260 P C 0.452 177.855 177.300 0.173 0.000 1.205 260 P CA 0.269 63.430 63.100 0.102 0.000 0.771 260 P CB 0.615 32.358 31.700 0.070 0.000 0.858 261 S N 1.887 117.657 115.700 0.117 0.000 2.387 261 S HA -0.239 4.227 4.470 -0.008 0.000 0.230 261 S C 1.149 175.820 174.600 0.117 0.000 1.035 261 S CA 1.833 60.099 58.200 0.110 0.000 1.014 261 S CB -1.138 62.108 63.200 0.076 0.000 0.836 261 S HN 0.579 nan 8.310 nan 0.000 0.466 262 D N 1.457 121.931 120.400 0.123 0.000 2.324 262 D HA 0.061 4.696 4.640 -0.008 0.000 0.235 262 D C 1.204 177.591 176.300 0.146 0.000 1.095 262 D CA 0.529 54.597 54.000 0.114 0.000 0.871 262 D CB -0.007 40.851 40.800 0.096 0.000 0.906 262 D HN 0.616 nan 8.370 nan 0.000 0.522 263 V N -4.707 115.332 119.914 0.210 0.000 3.382 263 V HA 0.286 4.402 4.120 -0.008 0.000 0.296 263 V C 1.529 177.792 176.094 0.281 0.000 1.529 263 V CA -0.525 61.931 62.300 0.260 0.000 1.048 263 V CB -0.233 31.861 31.823 0.452 0.000 0.878 263 V HN -0.119 nan 8.190 nan 0.000 0.442 264 K N 2.779 123.304 120.400 0.207 0.000 2.360 264 K HA -0.053 4.263 4.320 -0.008 0.000 0.201 264 K C 1.789 178.403 176.600 0.025 0.000 1.046 264 K CA 1.601 57.963 56.287 0.126 0.000 0.945 264 K CB -0.120 32.440 32.500 0.099 0.000 0.750 264 K HN 0.818 nan 8.250 nan 0.000 0.464 265 N N 0.831 119.548 118.700 0.028 0.000 2.422 265 N HA -0.058 4.677 4.740 -0.008 0.000 0.181 265 N C 0.495 175.982 175.510 -0.038 0.000 1.080 265 N CA 0.245 53.286 53.050 -0.016 0.000 0.893 265 N CB 0.029 38.512 38.487 -0.006 0.000 0.973 265 N HN 0.093 nan 8.380 nan 0.000 0.456 266 I N 3.565 124.123 120.570 -0.020 0.000 2.452 266 I HA 0.145 4.311 4.170 -0.008 0.000 0.287 266 I C -1.879 174.242 176.117 0.007 0.000 1.079 266 I CA -1.688 59.580 61.300 -0.054 0.000 1.387 266 I CB 0.803 38.634 38.000 -0.280 0.000 1.404 266 I HN -0.074 nan 8.210 nan 0.000 0.522 267 P HA 0.103 nan 4.420 nan 0.000 0.274 267 P C -0.904 176.498 177.300 0.171 0.000 1.231 267 P CA -0.256 62.806 63.100 -0.063 0.000 0.790 267 P CB 0.567 32.264 31.700 -0.004 0.000 0.951 268 F N 1.487 121.561 119.950 0.207 0.000 2.462 268 F HA 0.330 4.852 4.527 -0.008 0.000 0.354 268 F C 1.223 177.111 175.800 0.147 0.000 1.192 268 F CA 0.282 58.375 58.000 0.154 0.000 1.173 268 F CB -0.643 38.325 39.000 -0.054 0.000 1.402 268 F HN 0.333 nan 8.300 nan 0.000 0.595 269 S N 2.170 118.103 115.700 0.390 0.000 2.643 269 S HA 0.462 4.927 4.470 -0.008 0.000 0.266 269 S C -2.730 172.018 174.600 0.246 0.000 1.130 269 S CA -1.241 57.105 58.200 0.244 0.000 0.817 269 S CB 1.983 65.280 63.200 0.161 0.000 1.107 269 S HN 0.016 nan 8.310 nan 0.000 0.471 270 P HA -0.021 nan 4.420 nan 0.000 0.215 270 P C 0.971 178.333 177.300 0.103 0.000 1.153 270 P CA 1.477 64.652 63.100 0.124 0.000 0.853 270 P CB -0.024 31.715 31.700 0.066 0.000 0.788 271 E N -0.611 119.638 120.200 0.081 0.000 2.085 271 E HA -0.115 4.231 4.350 -0.008 0.000 0.194 271 E C 2.270 178.897 176.600 0.044 0.000 0.994 271 E CA 1.636 58.062 56.400 0.044 0.000 0.801 271 E CB -1.504 28.215 29.700 0.032 0.000 0.743 271 E HN 0.222 nan 8.360 nan 0.000 0.453 272 G N 0.443 109.307 108.800 0.107 0.000 2.422 272 G HA2 -0.305 3.651 3.960 -0.008 0.000 0.218 272 G HA3 -0.305 3.651 3.960 -0.008 0.000 0.218 272 G C 1.401 176.270 174.900 -0.051 0.000 1.146 272 G CA 0.614 45.754 45.100 0.068 0.000 0.769 272 G HN 0.227 nan 8.290 nan 0.000 0.547 273 Q N -0.199 119.735 119.800 0.224 0.000 2.084 273 Q HA -0.090 4.245 4.340 -0.008 0.000 0.202 273 Q C 2.845 178.909 176.000 0.107 0.000 0.978 273 Q CA 1.670 57.649 55.803 0.293 0.000 0.844 273 Q CB -0.373 28.569 28.738 0.340 0.000 0.898 273 Q HN 0.403 nan 8.270 nan 0.000 0.426 274 T N 0.571 115.141 114.554 0.026 0.000 2.684 274 T HA -0.158 4.188 4.350 -0.008 0.000 0.267 274 T C 1.965 176.623 174.700 -0.069 0.000 1.036 274 T CA 1.815 63.887 62.100 -0.047 0.000 1.148 274 T CB -0.424 68.414 68.868 -0.049 0.000 0.863 274 T HN 0.341 nan 8.240 nan 0.000 0.436 275 T N 1.655 116.162 114.554 -0.078 0.000 2.708 275 T HA -0.047 4.298 4.350 -0.008 0.000 0.266 275 T C 1.559 176.181 174.700 -0.130 0.000 1.037 275 T CA 1.131 63.166 62.100 -0.109 0.000 1.146 275 T CB -0.530 68.264 68.868 -0.123 0.000 0.865 275 T HN 0.351 nan 8.240 nan 0.000 0.435 276 F N 1.588 121.329 119.950 -0.348 0.000 2.075 276 F HA -0.024 4.499 4.527 -0.006 0.000 0.297 276 F C 2.016 177.767 175.800 -0.082 0.000 1.113 276 F CA 1.022 58.824 58.000 -0.331 0.000 1.218 276 F CB -0.461 38.162 39.000 -0.629 0.000 0.984 276 F HN 0.075 nan 8.300 nan 0.000 0.472 277 I N -0.409 120.183 120.570 0.037 0.000 2.226 277 I HA -0.332 3.833 4.170 -0.008 0.000 0.245 277 I C 2.215 178.239 176.117 -0.155 0.000 1.100 277 I CA 1.808 63.099 61.300 -0.015 0.000 1.374 277 I CB -0.934 37.083 38.000 0.027 0.000 1.057 277 I HN 0.159 nan 8.210 nan 0.000 0.413 278 T N 0.631 115.091 114.554 -0.157 0.000 2.746 278 T HA -0.131 4.215 4.350 -0.008 0.000 0.267 278 T C 1.699 176.302 174.700 -0.161 0.000 1.039 278 T CA 1.429 63.439 62.100 -0.151 0.000 1.142 278 T CB -0.304 68.488 68.868 -0.127 0.000 0.866 278 T HN 0.282 nan 8.240 nan 0.000 0.444 279 N N 0.864 119.442 118.700 -0.202 0.000 2.142 279 N HA -0.039 4.697 4.740 -0.008 0.000 0.186 279 N C 1.931 177.291 175.510 -0.249 0.000 1.023 279 N CA 0.641 53.566 53.050 -0.208 0.000 0.852 279 N CB -0.759 37.600 38.487 -0.213 0.000 0.998 279 N HN 0.197 nan 8.380 nan 0.000 0.424 280 V N 1.329 121.025 119.914 -0.363 0.000 2.427 280 V HA -0.157 3.958 4.120 -0.008 0.000 0.248 280 V C 2.347 178.330 176.094 -0.186 0.000 1.051 280 V CA 1.671 63.773 62.300 -0.331 0.000 1.048 280 V CB -0.983 30.615 31.823 -0.374 0.000 0.666 280 V HN 0.289 nan 8.190 nan 0.000 0.456 281 A N 0.500 123.238 122.820 -0.138 0.000 1.883 281 A HA -0.236 4.080 4.320 -0.008 0.000 0.217 281 A C 2.039 179.577 177.584 -0.077 0.000 1.186 281 A CA 2.090 54.082 52.037 -0.075 0.000 0.624 281 A CB -0.637 18.322 19.000 -0.068 0.000 0.822 281 A HN 0.583 nan 8.150 nan 0.000 0.444 282 N N -0.255 118.387 118.700 -0.097 0.000 2.396 282 N HA 0.010 4.746 4.740 -0.008 0.000 0.180 282 N C 1.555 177.015 175.510 -0.084 0.000 1.028 282 N CA 0.857 53.858 53.050 -0.082 0.000 0.893 282 N CB -0.265 38.173 38.487 -0.082 0.000 0.967 282 N HN 0.575 nan 8.380 nan 0.000 0.440 283 I N 0.133 120.637 120.570 -0.110 0.000 2.286 283 I HA -0.177 3.989 4.170 -0.008 0.000 0.245 283 I C 1.975 178.039 176.117 -0.088 0.000 1.104 283 I CA 0.619 61.852 61.300 -0.112 0.000 1.397 283 I CB -0.052 37.847 38.000 -0.168 0.000 1.072 283 I HN -0.117 nan 8.210 nan 0.000 0.417 284 V N 0.149 120.014 119.914 -0.081 0.000 2.295 284 V HA -0.279 3.837 4.120 -0.008 0.000 0.246 284 V C 2.452 178.531 176.094 -0.024 0.000 1.049 284 V CA 2.134 64.410 62.300 -0.040 0.000 1.024 284 V CB -0.565 31.252 31.823 -0.009 0.000 0.648 284 V HN 0.366 nan 8.190 nan 0.000 0.447 285 S N 0.548 116.229 115.700 -0.031 0.000 2.442 285 S HA -0.139 4.327 4.470 -0.008 0.000 0.236 285 S C 2.027 176.608 174.600 -0.031 0.000 1.007 285 S CA 1.421 59.605 58.200 -0.027 0.000 0.965 285 S CB -0.290 62.891 63.200 -0.033 0.000 0.773 285 S HN 0.820 nan 8.310 nan 0.000 0.504 286 S N 0.382 116.058 115.700 -0.040 0.000 2.603 286 S HA 0.149 4.614 4.470 -0.008 0.000 0.220 286 S C 0.443 175.021 174.600 -0.037 0.000 0.967 286 S CA -0.326 57.850 58.200 -0.040 0.000 0.920 286 S CB -0.160 63.012 63.200 -0.047 0.000 0.773 286 S HN 0.122 nan 8.310 nan 0.000 0.529 287 V N 2.206 122.102 119.914 -0.031 0.000 2.539 287 V HA 0.430 4.545 4.120 -0.008 0.000 0.292 287 V C 0.600 176.684 176.094 -0.017 0.000 1.045 287 V CA -0.789 61.495 62.300 -0.027 0.000 0.945 287 V CB 1.488 33.299 31.823 -0.019 0.000 0.993 287 V HN 0.426 nan 8.190 nan 0.000 0.464 288 S N 4.980 120.668 115.700 -0.020 0.000 2.555 288 S HA 0.103 4.568 4.470 -0.008 0.000 0.293 288 S C 1.040 175.641 174.600 0.002 0.000 1.248 288 S CA 0.206 58.398 58.200 -0.014 0.000 1.096 288 S CB -0.690 62.496 63.200 -0.022 0.000 0.881 288 S HN 0.801 nan 8.310 nan 0.000 0.498 289 R N 1.608 122.111 120.500 0.005 0.000 3.776 289 R HA -0.142 4.193 4.340 -0.008 0.000 0.312 289 R C 0.554 176.877 176.300 0.038 0.000 1.181 289 R CA 0.667 56.779 56.100 0.020 0.000 0.836 289 R CB -2.385 27.929 30.300 0.024 0.000 1.324 289 R HN 0.719 nan 8.270 nan 0.000 0.501 290 G N 0.649 109.466 108.800 0.029 0.000 2.372 290 G HA2 0.397 4.352 3.960 -0.008 0.000 0.286 290 G HA3 0.397 4.352 3.960 -0.008 0.000 0.286 290 G C 0.949 175.882 174.900 0.055 0.000 1.153 290 G CA 0.050 45.176 45.100 0.044 0.000 0.985 290 G HN 0.223 nan 8.290 nan 0.000 0.429 291 V N 0.489 120.466 119.914 0.105 0.000 3.502 291 V HA 0.674 4.789 4.120 -0.008 0.000 0.288 291 V C 0.776 176.997 176.094 0.212 0.000 1.461 291 V CA 0.469 62.843 62.300 0.124 0.000 1.029 291 V CB 0.129 32.041 31.823 0.149 0.000 0.843 291 V HN 0.852 nan 8.190 nan 0.000 0.438 292 G N 0.301 109.252 108.800 0.252 0.000 2.704 292 G HA2 0.673 4.628 3.960 -0.008 0.000 0.293 292 G HA3 0.673 4.628 3.960 -0.008 0.000 0.293 292 G C -2.328 172.716 174.900 0.240 0.000 1.421 292 G CA -0.680 44.601 45.100 0.302 0.000 0.870 292 G HN 0.437 nan 8.290 nan 0.000 0.492 293 L N -0.112 121.199 121.223 0.146 0.000 2.493 293 L HA 0.871 5.206 4.340 -0.008 0.000 0.265 293 L C -2.059 174.869 176.870 0.097 0.000 0.954 293 L CA -1.005 53.955 54.840 0.200 0.000 0.844 293 L CB 1.645 43.794 42.059 0.150 0.000 1.302 293 L HN 0.403 nan 8.230 nan 0.000 0.405 294 F N 4.539 124.660 119.950 0.286 0.000 2.536 294 F HA 0.412 4.934 4.527 -0.007 0.000 0.322 294 F C -0.788 175.239 175.800 0.378 0.000 1.144 294 F CA -0.482 57.706 58.000 0.312 0.000 0.924 294 F CB 1.640 40.786 39.000 0.242 0.000 1.181 294 F HN 0.408 nan 8.300 nan 0.000 0.438 295 Y N 2.430 123.035 120.300 0.510 0.000 2.319 295 Y HA 0.235 4.780 4.550 -0.008 0.000 0.328 295 Y C -0.712 175.508 175.900 0.534 0.000 1.133 295 Y CA -0.867 57.548 58.100 0.526 0.000 1.265 295 Y CB 0.751 39.565 38.460 0.589 0.000 1.218 295 Y HN 0.670 nan 8.280 nan 0.000 0.508 296 W N 7.455 128.811 121.300 0.093 0.000 2.332 296 W HA 0.285 4.941 4.660 -0.008 0.000 0.306 296 W C -0.305 176.461 176.519 0.413 0.000 1.149 296 W CA -0.683 56.826 57.345 0.275 0.000 1.271 296 W CB 0.227 29.870 29.460 0.304 0.000 1.243 296 W HN 0.663 nan 8.180 nan 0.000 0.459 297 E N 5.265 125.381 120.200 -0.140 0.000 2.210 297 E HA -0.235 4.110 4.350 -0.008 0.000 0.201 297 E C -1.578 175.172 176.600 0.249 0.000 1.339 297 E CA 0.822 57.139 56.400 -0.138 0.000 0.699 297 E CB -0.899 28.473 29.700 -0.547 0.000 1.126 297 E HN 0.497 nan 8.360 nan 0.000 0.355 298 P HA -0.113 nan 4.420 nan 0.000 0.222 298 P C 0.832 178.349 177.300 0.362 0.000 1.147 298 P CA 1.584 64.968 63.100 0.472 0.000 0.790 298 P CB 0.303 32.258 31.700 0.425 0.000 0.780 299 A N -2.249 120.623 122.820 0.087 0.000 2.387 299 A HA 0.110 4.425 4.320 -0.008 0.000 0.234 299 A C 0.663 178.321 177.584 0.123 0.000 1.253 299 A CA -0.515 51.402 52.037 -0.199 0.000 0.894 299 A CB -0.979 17.501 19.000 -0.868 0.000 0.963 299 A HN 0.110 nan 8.150 nan 0.000 0.508 300 W N 2.650 123.950 121.300 -0.001 0.000 1.438 300 W HA 0.216 4.871 4.660 -0.008 0.000 0.455 300 W C 1.157 177.698 176.519 0.036 0.000 0.656 300 W CA -1.226 56.130 57.345 0.018 0.000 2.049 300 W CB -0.638 28.801 29.460 -0.036 0.000 1.683 300 W HN 0.535 nan 8.180 nan 0.000 0.228 301 I N -1.185 119.534 120.570 0.249 0.000 2.567 301 I HA -0.220 3.946 4.170 -0.008 0.000 0.257 301 I C 1.141 177.229 176.117 -0.049 0.000 1.184 301 I CA 1.488 62.822 61.300 0.056 0.000 1.451 301 I CB -0.528 37.446 38.000 -0.043 0.000 1.089 301 I HN 0.103 nan 8.210 nan 0.000 0.441 302 H N 0.664 119.825 119.070 0.153 0.000 2.539 302 H HA 0.146 4.698 4.556 -0.007 0.000 0.267 302 H C 0.343 175.594 175.328 -0.128 0.000 0.982 302 H CA 0.208 56.289 56.048 0.054 0.000 1.146 302 H CB 0.104 29.948 29.762 0.137 0.000 1.382 302 H HN 0.374 nan 8.280 nan 0.000 0.577 303 N N -0.115 118.435 118.700 -0.249 0.000 2.628 303 N HA 0.165 4.900 4.740 -0.008 0.000 0.299 303 N C 0.847 176.143 175.510 -0.357 0.000 1.834 303 N CA 0.335 53.052 53.050 -0.555 0.000 0.871 303 N CB 0.001 37.567 38.487 -1.535 0.000 1.377 303 N HN 0.164 nan 8.380 nan 0.000 0.493 304 A N 0.972 123.702 122.820 -0.150 0.000 1.927 304 A HA -0.267 4.049 4.320 -0.008 0.000 0.220 304 A C 1.916 179.461 177.584 -0.065 0.000 1.185 304 A CA 2.000 54.004 52.037 -0.055 0.000 0.639 304 A CB -0.625 18.359 19.000 -0.027 0.000 0.820 304 A HN 0.717 nan 8.150 nan 0.000 0.451 305 N N 0.154 118.775 118.700 -0.131 0.000 2.515 305 N HA -0.023 4.712 4.740 -0.008 0.000 0.185 305 N C 0.429 175.847 175.510 -0.152 0.000 1.109 305 N CA 0.945 53.895 53.050 -0.168 0.000 0.903 305 N CB -0.646 37.719 38.487 -0.204 0.000 0.969 305 N HN 0.557 nan 8.380 nan 0.000 0.450 306 L N -0.050 121.103 121.223 -0.118 0.000 3.739 306 L HA -0.259 4.076 4.340 -0.008 0.000 0.442 306 L C 1.136 178.023 176.870 0.028 0.000 1.241 306 L CA 0.464 55.318 54.840 0.023 0.000 0.819 306 L CB -2.071 40.175 42.059 0.312 0.000 1.679 306 L HN 0.510 nan 8.230 nan 0.000 0.889 307 G N -0.943 107.772 108.800 -0.141 0.000 2.189 307 G HA2 -0.356 3.600 3.960 -0.008 0.000 0.267 307 G HA3 -0.356 3.600 3.960 -0.008 0.000 0.267 307 G C 0.416 175.227 174.900 -0.148 0.000 0.975 307 G CA 0.846 45.849 45.100 -0.161 0.000 0.644 307 G HN 1.018 nan 8.290 nan 0.000 0.537 308 S N -0.902 114.640 115.700 -0.264 0.000 2.758 308 S HA 0.733 5.199 4.470 -0.008 0.000 0.292 308 S C 1.568 175.924 174.600 -0.407 0.000 1.131 308 S CA 0.735 58.657 58.200 -0.462 0.000 0.997 308 S CB 1.659 64.057 63.200 -1.337 0.000 1.111 308 S HN 1.344 nan 8.310 nan 0.000 0.552 309 S N -1.049 114.400 115.700 -0.418 0.000 2.527 309 S HA 0.098 4.563 4.470 -0.008 0.000 0.222 309 S C 0.687 175.093 174.600 -0.323 0.000 0.985 309 S CA -0.317 57.719 58.200 -0.274 0.000 0.921 309 S CB -1.044 62.058 63.200 -0.163 0.000 0.772 309 S HN 0.642 nan 8.310 nan 0.000 0.529 310 c N 2.016 120.318 118.600 -0.496 0.000 2.539 310 c HA 0.753 5.318 4.570 -0.008 0.000 0.392 310 c C 2.138 176.026 174.090 -0.337 0.000 1.269 310 c CA -0.107 55.961 56.329 -0.435 0.000 2.250 310 c CB 0.508 42.699 42.510 -0.532 0.000 2.584 310 c HN 0.637 nan 8.230 nan 0.000 0.589 311 A N 1.457 124.116 122.820 -0.268 0.000 1.898 311 A HA -0.023 4.293 4.320 -0.008 0.000 0.216 311 A C 0.687 178.185 177.584 -0.143 0.000 1.181 311 A CA 1.810 53.736 52.037 -0.185 0.000 0.620 311 A CB -0.089 18.823 19.000 -0.147 0.000 0.819 311 A HN 0.867 nan 8.150 nan 0.000 0.442 312 D N -1.740 118.579 120.400 -0.134 0.000 2.763 312 D HA 0.277 4.913 4.640 -0.008 0.000 0.235 312 D C -0.981 175.326 176.300 0.012 0.000 1.334 312 D CA -0.495 53.479 54.000 -0.044 0.000 0.950 312 D CB 0.722 41.517 40.800 -0.007 0.000 1.433 312 D HN 0.035 nan 8.370 nan 0.000 0.580 313 N N 1.525 120.285 118.700 0.100 0.000 2.177 313 N HA 0.044 4.779 4.740 -0.008 0.000 0.218 313 N C 0.345 176.103 175.510 0.412 0.000 1.182 313 N CA 0.031 53.239 53.050 0.264 0.000 0.882 313 N CB 1.037 39.715 38.487 0.318 0.000 1.052 313 N HN 0.549 nan 8.380 nan 0.000 0.519 314 T N -1.658 113.080 114.554 0.307 0.000 2.788 314 T HA 0.335 4.681 4.350 -0.008 0.000 0.287 314 T C 1.046 175.933 174.700 0.313 0.000 1.007 314 T CA -0.248 62.066 62.100 0.356 0.000 1.005 314 T CB 1.110 70.157 68.868 0.298 0.000 1.012 314 T HN -0.069 nan 8.240 nan 0.000 0.530 315 M N 0.467 120.275 119.600 0.346 0.000 2.589 315 M HA 0.390 4.865 4.480 -0.008 0.000 0.344 315 M C -1.268 175.104 176.300 0.120 0.000 1.168 315 M CA -0.166 55.243 55.300 0.183 0.000 0.956 315 M CB 0.174 32.808 32.600 0.056 0.000 1.370 315 M HN 0.452 nan 8.290 nan 0.000 0.518 316 F N -0.423 119.600 119.950 0.122 0.000 2.588 316 F HA 0.456 4.978 4.527 -0.008 0.000 0.314 316 F C 0.721 176.583 175.800 0.103 0.000 1.069 316 F CA -1.271 56.806 58.000 0.129 0.000 0.931 316 F CB 1.545 40.663 39.000 0.197 0.000 1.260 316 F HN -0.047 nan 8.300 nan 0.000 0.465 317 S N 0.969 116.812 115.700 0.237 0.000 2.608 317 S HA 0.123 4.589 4.470 -0.008 0.000 0.261 317 S C 0.658 175.337 174.600 0.131 0.000 1.314 317 S CA -0.594 57.692 58.200 0.143 0.000 0.992 317 S CB 0.862 64.119 63.200 0.095 0.000 0.935 317 S HN 0.637 nan 8.310 nan 0.000 0.564 318 Q N 0.614 120.455 119.800 0.068 0.000 2.437 318 Q HA -0.036 4.300 4.340 -0.008 0.000 0.210 318 Q C 1.897 177.894 176.000 -0.006 0.000 0.972 318 Q CA 1.270 57.083 55.803 0.018 0.000 0.903 318 Q CB -0.430 28.314 28.738 0.009 0.000 0.967 318 Q HN 0.923 nan 8.270 nan 0.000 0.486 319 S N -2.060 113.657 115.700 0.029 0.000 2.556 319 S HA 0.316 4.781 4.470 -0.008 0.000 0.216 319 S C 1.269 175.879 174.600 0.016 0.000 0.970 319 S CA 0.347 58.555 58.200 0.014 0.000 0.912 319 S CB 0.638 63.855 63.200 0.028 0.000 0.790 319 S HN 0.373 nan 8.310 nan 0.000 0.504 320 G N 0.873 109.716 108.800 0.072 0.000 2.141 320 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.231 320 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.231 320 G C -0.244 174.904 174.900 0.413 0.000 0.984 320 G CA 0.095 45.276 45.100 0.135 0.000 0.660 320 G HN 0.706 nan 8.290 nan 0.000 0.525 321 Q N 0.440 120.431 119.800 0.318 0.000 2.257 321 Q HA 0.702 5.038 4.340 -0.008 0.000 0.255 321 Q C 0.655 176.709 176.000 0.091 0.000 0.920 321 Q CA -0.072 55.877 55.803 0.244 0.000 0.927 321 Q CB 1.045 29.848 28.738 0.108 0.000 1.229 321 Q HN 0.981 nan 8.270 nan 0.000 0.433 322 A N 4.062 126.765 122.820 -0.195 0.000 2.546 322 A HA 0.172 4.488 4.320 -0.008 0.000 0.243 322 A C -0.537 176.797 177.584 -0.417 0.000 1.063 322 A CA -0.237 51.250 52.037 -0.916 0.000 0.757 322 A CB 0.057 18.628 19.000 -0.715 0.000 0.991 322 A HN 0.672 nan 8.150 nan 0.000 0.503 323 L N 2.359 123.345 121.223 -0.396 0.000 2.466 323 L HA 0.206 4.541 4.340 -0.008 0.000 0.257 323 L C 2.062 178.850 176.870 -0.138 0.000 1.189 323 L CA 1.330 56.070 54.840 -0.165 0.000 0.813 323 L CB 0.798 42.807 42.059 -0.083 0.000 1.118 323 L HN 0.932 nan 8.230 nan 0.000 0.471 324 S N -1.118 114.539 115.700 -0.071 0.000 2.440 324 S HA -0.175 4.290 4.470 -0.008 0.000 0.238 324 S C 1.702 176.269 174.600 -0.054 0.000 1.010 324 S CA 1.042 59.210 58.200 -0.053 0.000 0.972 324 S CB -0.663 62.521 63.200 -0.027 0.000 0.774 324 S HN 0.742 nan 8.310 nan 0.000 0.501 325 S N 1.710 117.378 115.700 -0.052 0.000 2.474 325 S HA 0.133 4.599 4.470 -0.008 0.000 0.235 325 S C 1.722 176.272 174.600 -0.083 0.000 0.997 325 S CA 0.488 58.654 58.200 -0.056 0.000 0.949 325 S CB -0.754 62.434 63.200 -0.020 0.000 0.766 325 S HN 0.496 nan 8.310 nan 0.000 0.517 326 L N 2.385 123.564 121.223 -0.073 0.000 2.131 326 L HA -0.091 4.245 4.340 -0.008 0.000 0.210 326 L C 2.597 179.518 176.870 0.086 0.000 1.092 326 L CA 1.699 56.550 54.840 0.017 0.000 0.759 326 L CB -0.740 41.271 42.059 -0.079 0.000 0.903 326 L HN 0.634 nan 8.230 nan 0.000 0.435 327 S N -1.731 113.970 115.700 0.002 0.000 2.603 327 S HA -0.110 4.356 4.470 -0.008 0.000 0.229 327 S C 1.790 176.372 174.600 -0.030 0.000 0.972 327 S CA 0.711 58.918 58.200 0.013 0.000 0.935 327 S CB -0.356 62.836 63.200 -0.013 0.000 0.769 327 S HN 0.293 nan 8.310 nan 0.000 0.536 328 V N 0.887 120.720 119.914 -0.135 0.000 2.568 328 V HA -0.095 4.021 4.120 -0.008 0.000 0.253 328 V C 1.604 177.530 176.094 -0.281 0.000 1.072 328 V CA 1.617 63.767 62.300 -0.250 0.000 1.084 328 V CB -0.951 30.639 31.823 -0.388 0.000 0.676 328 V HN 0.586 nan 8.190 nan 0.000 0.469 329 F N 0.129 120.061 119.950 -0.030 0.000 2.641 329 F HA -0.026 4.497 4.527 -0.008 0.000 0.298 329 F C 2.344 178.119 175.800 -0.042 0.000 1.146 329 F CA 1.109 59.088 58.000 -0.036 0.000 1.464 329 F CB -0.389 38.587 39.000 -0.039 0.000 1.101 329 F HN 0.278 nan 8.300 nan 0.000 0.585 330 Q N -0.402 119.444 119.800 0.078 0.000 2.425 330 Q HA 0.088 4.424 4.340 -0.008 0.000 0.204 330 Q C 1.157 177.156 176.000 -0.001 0.000 0.933 330 Q CA 0.385 56.209 55.803 0.036 0.000 0.939 330 Q CB 0.195 28.944 28.738 0.019 0.000 1.044 330 Q HN 0.396 nan 8.270 nan 0.000 0.513 331 R N 0.376 120.860 120.500 -0.025 0.000 2.596 331 R HA 0.296 4.632 4.340 -0.008 0.000 0.369 331 R C 0.291 176.562 176.300 -0.049 0.000 1.042 331 R CA -0.032 56.043 56.100 -0.041 0.000 1.120 331 R CB 0.576 30.844 30.300 -0.054 0.000 1.353 331 R HN 0.169 nan 8.270 nan 0.000 0.564 332 I N 0.000 120.547 120.570 -0.038 0.000 2.984 332 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 332 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 332 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494