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 1gza_1_A DATA FIRST_RESID 9 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TIEALRAVGI DATA SEQUENCE NHGVSFGDLI QFATAVGMSN cPGSPRLEFL TGRSNSSQPS PPSLIPGPGN DATA SEQUENCE TVTAILDRMG DAGFSPDEVV DLLAAHSLAS QEGLNSAIFR SPLDSTPQVF DATA SEQUENCE DTQFYIETLL KGTTQPGPSL GFAEELSPFP GEFRMRSDAL LARDSRTAcR DATA SEQUENCE WQSMTSSNEV MGQRYRAAMA KMSVLGFDRN ALTDcSDVIP SAVSNNAAPV DATA SEQUENCE IPGGLTVDDI EVScPSEPFP EIATASGPLP SLAPAP 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.613 174.600 0.021 0.000 1.055 9 S CA 0.000 58.210 58.200 0.017 0.000 1.107 9 S CB 0.000 63.211 63.200 0.018 0.000 0.593 10 V N 2.418 122.351 119.914 0.031 0.000 2.405 10 V HA 0.459 4.581 4.120 0.003 0.000 0.264 10 V C -0.168 175.949 176.094 0.039 0.000 1.048 10 V CA 0.087 62.411 62.300 0.040 0.000 0.966 10 V CB 0.199 32.057 31.823 0.059 0.000 1.015 10 V HN 0.787 nan 8.190 nan 0.000 0.477 11 T N 4.452 119.020 114.554 0.023 0.000 2.797 11 T HA 0.370 4.721 4.350 0.003 0.000 0.279 11 T C -0.042 174.661 174.700 0.004 0.000 0.991 11 T CA -0.295 61.805 62.100 0.001 0.000 0.979 11 T CB 1.136 69.998 68.868 -0.011 0.000 0.943 11 T HN 0.710 nan 8.240 nan 0.000 0.444 12 c N 4.568 123.157 118.600 -0.018 0.000 2.459 12 c HA 0.287 4.859 4.570 0.003 0.000 0.374 12 c C -0.595 173.473 174.090 -0.038 0.000 1.241 12 c CA -1.373 54.955 56.329 -0.003 0.000 2.352 12 c CB 0.900 43.414 42.510 0.008 0.000 2.490 12 c HN 0.721 nan 8.230 nan 0.000 0.583 13 P HA -0.140 nan 4.420 nan 0.000 0.219 13 P C 1.252 178.528 177.300 -0.040 0.000 1.153 13 P CA 1.885 64.975 63.100 -0.017 0.000 0.865 13 P CB 0.028 31.729 31.700 0.002 0.000 0.788 14 G N -2.523 106.234 108.800 -0.073 0.000 3.026 14 G HA2 0.264 4.226 3.960 0.003 0.000 0.208 14 G HA3 0.264 4.226 3.960 0.003 0.000 0.208 14 G C 1.131 175.955 174.900 -0.126 0.000 1.169 14 G CA 0.443 45.486 45.100 -0.095 0.000 0.788 14 G HN 0.453 nan 8.290 nan 0.000 0.533 15 G N -1.000 107.728 108.800 -0.120 0.000 2.199 15 G HA2 -0.268 3.694 3.960 0.003 0.000 0.254 15 G HA3 -0.268 3.694 3.960 0.003 0.000 0.254 15 G C 0.399 175.209 174.900 -0.150 0.000 0.982 15 G CA 0.383 45.418 45.100 -0.107 0.000 0.632 15 G HN 0.622 nan 8.290 nan 0.000 0.529 16 Q N 0.789 120.421 119.800 -0.279 0.000 2.368 16 Q HA 0.659 5.001 4.340 0.003 0.000 0.237 16 Q C 0.192 176.080 176.000 -0.187 0.000 0.987 16 Q CA 0.272 55.873 55.803 -0.337 0.000 0.896 16 Q CB 1.120 29.349 28.738 -0.849 0.000 1.241 16 Q HN 0.303 nan 8.270 nan 0.000 0.485 17 S N 0.367 116.025 115.700 -0.070 0.000 2.437 17 S HA 0.642 5.114 4.470 0.003 0.000 0.305 17 S C -0.481 174.188 174.600 0.115 0.000 1.109 17 S CA -0.782 57.429 58.200 0.018 0.000 1.099 17 S CB 1.581 64.795 63.200 0.023 0.000 1.004 17 S HN 0.569 nan 8.310 nan 0.000 0.475 18 T N 0.343 114.986 114.554 0.148 0.000 2.864 18 T HA 0.434 4.786 4.350 0.003 0.000 0.289 18 T C 1.224 175.996 174.700 0.121 0.000 1.082 18 T CA -0.320 61.901 62.100 0.201 0.000 1.009 18 T CB 1.122 70.191 68.868 0.335 0.000 1.234 18 T HN 0.521 nan 8.240 nan 0.000 0.526 19 S N 1.515 117.277 115.700 0.103 0.000 2.461 19 S HA 0.149 4.620 4.470 0.003 0.000 0.228 19 S C 0.745 175.378 174.600 0.055 0.000 1.005 19 S CA 0.123 58.361 58.200 0.064 0.000 0.942 19 S CB -0.204 63.023 63.200 0.045 0.000 0.776 19 S HN 0.664 nan 8.310 nan 0.000 0.514 20 N N 0.166 118.907 118.700 0.070 0.000 2.484 20 N HA 0.167 4.909 4.740 0.003 0.000 0.269 20 N C 0.348 175.903 175.510 0.075 0.000 1.237 20 N CA 0.381 53.465 53.050 0.056 0.000 0.838 20 N CB 1.917 40.425 38.487 0.035 0.000 1.593 20 N HN 0.111 nan 8.380 nan 0.000 0.485 21 S N 1.157 116.894 115.700 0.061 0.000 2.474 21 S HA -0.090 4.381 4.470 0.003 0.000 0.235 21 S C 1.192 175.835 174.600 0.072 0.000 0.997 21 S CA 0.724 58.964 58.200 0.067 0.000 0.949 21 S CB -0.086 63.140 63.200 0.043 0.000 0.766 21 S HN 0.614 nan 8.310 nan 0.000 0.517 22 Q N 0.075 119.915 119.800 0.068 0.000 2.364 22 Q HA -0.025 4.317 4.340 0.003 0.000 0.207 22 Q C 1.826 177.920 176.000 0.158 0.000 0.970 22 Q CA 1.210 57.063 55.803 0.082 0.000 0.888 22 Q CB -0.478 28.300 28.738 0.067 0.000 0.951 22 Q HN 0.726 nan 8.270 nan 0.000 0.469 23 c N -0.984 117.715 118.600 0.166 0.000 2.563 23 c HA 0.021 4.593 4.570 0.003 0.000 0.268 23 c C 2.693 176.889 174.090 0.176 0.000 1.365 23 c CA -0.593 55.870 56.329 0.223 0.000 1.754 23 c CB -0.959 41.627 42.510 0.125 0.000 1.932 23 c HN 0.571 nan 8.230 nan 0.000 0.536 24 c N 0.019 118.735 118.600 0.194 0.000 2.425 24 c HA -0.100 4.472 4.570 0.003 0.000 0.277 24 c C 2.781 176.950 174.090 0.131 0.000 1.280 24 c CA 1.201 57.696 56.329 0.276 0.000 1.744 24 c CB -1.431 41.192 42.510 0.190 0.000 1.989 24 c HN 0.546 nan 8.230 nan 0.000 0.491 25 V N -0.500 119.361 119.914 -0.088 0.000 2.594 25 V HA -0.192 3.930 4.120 0.003 0.000 0.253 25 V C 1.843 177.676 176.094 -0.435 0.000 1.069 25 V CA 1.748 63.880 62.300 -0.280 0.000 1.082 25 V CB -0.418 31.133 31.823 -0.454 0.000 0.680 25 V HN 0.789 nan 8.190 nan 0.000 0.469 26 W N -1.027 120.092 121.300 -0.302 0.000 2.465 26 W HA -0.026 4.635 4.660 0.003 0.000 0.268 26 W C 2.032 178.314 176.519 -0.396 0.000 1.242 26 W CA 0.548 57.548 57.345 -0.574 0.000 1.248 26 W CB -0.485 28.568 29.460 -0.679 0.000 1.118 26 W HN 0.275 nan 8.180 nan 0.000 0.587 27 F N 0.492 120.495 119.950 0.087 0.000 2.293 27 F HA -0.180 4.348 4.527 0.003 0.000 0.300 27 F C 1.957 177.770 175.800 0.021 0.000 1.086 27 F CA 1.216 59.271 58.000 0.092 0.000 1.375 27 F CB -0.753 38.290 39.000 0.071 0.000 1.045 27 F HN -0.148 nan 8.300 nan 0.000 0.516 28 D N -0.322 120.117 120.400 0.065 0.000 2.137 28 D HA -0.113 4.529 4.640 0.003 0.000 0.202 28 D C 2.535 178.696 176.300 -0.232 0.000 0.970 28 D CA 1.359 55.340 54.000 -0.033 0.000 0.837 28 D CB -0.742 40.031 40.800 -0.046 0.000 0.981 28 D HN 0.274 nan 8.370 nan 0.000 0.475 29 V N 0.972 120.598 119.914 -0.480 0.000 2.809 29 V HA -0.069 4.053 4.120 0.003 0.000 0.256 29 V C 1.946 178.067 176.094 0.046 0.000 1.080 29 V CA 0.718 62.706 62.300 -0.520 0.000 1.102 29 V CB -0.247 31.211 31.823 -0.609 0.000 0.705 29 V HN 0.116 nan 8.190 nan 0.000 0.475 30 L N 0.449 121.812 121.223 0.233 0.000 2.017 30 L HA -0.124 4.218 4.340 0.003 0.000 0.208 30 L C 2.392 179.375 176.870 0.189 0.000 1.073 30 L CA 2.824 57.860 54.840 0.327 0.000 0.745 30 L CB -1.143 41.114 42.059 0.330 0.000 0.894 30 L HN 0.373 nan 8.230 nan 0.000 0.432 31 D N -0.035 120.453 120.400 0.146 0.000 2.117 31 D HA -0.217 4.424 4.640 0.003 0.000 0.197 31 D C 1.851 178.225 176.300 0.123 0.000 0.987 31 D CA 1.424 55.499 54.000 0.126 0.000 0.829 31 D CB -0.206 40.661 40.800 0.111 0.000 0.961 31 D HN 0.404 nan 8.370 nan 0.000 0.460 32 D N 0.464 120.934 120.400 0.116 0.000 2.084 32 D HA -0.108 4.534 4.640 0.003 0.000 0.194 32 D C 2.343 178.726 176.300 0.138 0.000 0.990 32 D CA 0.635 54.721 54.000 0.142 0.000 0.826 32 D CB -0.294 40.637 40.800 0.218 0.000 0.971 32 D HN 0.160 nan 8.370 nan 0.000 0.453 33 L N 0.133 121.439 121.223 0.139 0.000 2.046 33 L HA -0.179 4.163 4.340 0.003 0.000 0.208 33 L C 2.731 179.742 176.870 0.235 0.000 1.077 33 L CA 0.959 55.885 54.840 0.144 0.000 0.747 33 L CB -0.424 41.720 42.059 0.142 0.000 0.896 33 L HN 0.099 nan 8.230 nan 0.000 0.432 34 Q N -0.530 119.418 119.800 0.246 0.000 2.084 34 Q HA -0.147 4.195 4.340 0.003 0.000 0.202 34 Q C 2.244 178.353 176.000 0.180 0.000 0.978 34 Q CA 2.036 57.987 55.803 0.247 0.000 0.844 34 Q CB -0.542 28.293 28.738 0.161 0.000 0.898 34 Q HN 0.489 nan 8.270 nan 0.000 0.426 35 T N 0.868 115.503 114.554 0.136 0.000 2.812 35 T HA -0.044 4.307 4.350 0.003 0.000 0.264 35 T C 1.336 176.090 174.700 0.090 0.000 1.042 35 T CA 1.541 63.702 62.100 0.100 0.000 1.140 35 T CB -0.045 68.875 68.868 0.087 0.000 0.870 35 T HN 0.352 nan 8.240 nan 0.000 0.445 36 N N -0.218 118.543 118.700 0.102 0.000 2.638 36 N HA 0.236 4.978 4.740 0.003 0.000 0.220 36 N C 1.375 176.926 175.510 0.068 0.000 1.031 36 N CA -0.024 53.075 53.050 0.082 0.000 1.062 36 N CB -0.267 38.275 38.487 0.091 0.000 1.406 36 N HN 0.081 nan 8.380 nan 0.000 0.495 37 F N 1.096 120.980 119.950 -0.110 0.000 2.091 37 F HA -0.167 4.361 4.527 0.003 0.000 0.299 37 F C 1.002 176.633 175.800 -0.281 0.000 1.103 37 F CA 1.554 59.401 58.000 -0.254 0.000 1.228 37 F CB -0.189 38.551 39.000 -0.433 0.000 0.984 37 F HN 0.135 nan 8.300 nan 0.000 0.477 38 Y N 1.066 121.400 120.300 0.056 0.000 2.470 38 Y HA 0.186 4.738 4.550 0.003 0.000 0.284 38 Y C 0.628 176.502 175.900 -0.043 0.000 1.188 38 Y CA -0.274 57.798 58.100 -0.047 0.000 1.269 38 Y CB -1.340 37.145 38.460 0.042 0.000 1.094 38 Y HN 0.214 nan 8.280 nan 0.000 0.518 39 Q N 0.088 119.927 119.800 0.064 0.000 2.435 39 Q HA -0.237 4.104 4.340 0.003 0.000 0.312 39 Q C 0.935 176.968 176.000 0.056 0.000 1.333 39 Q CA 0.804 56.630 55.803 0.039 0.000 0.883 39 Q CB -1.891 26.848 28.738 0.001 0.000 1.170 39 Q HN 0.760 nan 8.270 nan 0.000 0.443 40 G N -0.648 108.199 108.800 0.078 0.000 2.255 40 G HA2 -0.205 3.757 3.960 0.003 0.000 0.239 40 G HA3 -0.205 3.757 3.960 0.003 0.000 0.239 40 G C 0.169 175.106 174.900 0.062 0.000 1.083 40 G CA -0.056 45.081 45.100 0.062 0.000 0.826 40 G HN 0.851 nan 8.290 nan 0.000 0.493 41 S N -1.750 114.008 115.700 0.097 0.000 3.682 41 S HA -0.197 4.274 4.470 0.003 0.000 0.354 41 S C 0.797 175.393 174.600 -0.007 0.000 1.034 41 S CA 1.986 60.217 58.200 0.052 0.000 1.084 41 S CB -0.733 62.482 63.200 0.024 0.000 0.903 41 S HN 1.065 nan 8.310 nan 0.000 0.470 42 K N 0.011 120.420 120.400 0.016 0.000 2.087 42 K HA 0.507 4.829 4.320 0.003 0.000 0.255 42 K C 0.342 176.899 176.600 -0.072 0.000 0.988 42 K CA -0.467 55.810 56.287 -0.018 0.000 0.915 42 K CB 1.118 33.623 32.500 0.009 0.000 1.043 42 K HN 0.341 nan 8.250 nan 0.000 0.457 43 c N 3.263 121.821 118.600 -0.071 0.000 2.376 43 c HA 0.333 4.905 4.570 0.003 0.000 0.341 43 c C -0.377 173.681 174.090 -0.053 0.000 1.106 43 c CA -0.145 56.129 56.329 -0.092 0.000 1.631 43 c CB -1.806 40.653 42.510 -0.085 0.000 1.649 43 c HN 0.736 nan 8.230 nan 0.000 0.456 44 E N 0.492 120.672 120.200 -0.035 0.000 2.524 44 E HA 0.241 4.592 4.350 0.003 0.000 0.219 44 E C 0.882 177.462 176.600 -0.035 0.000 0.776 44 E CA -0.424 55.957 56.400 -0.031 0.000 0.944 44 E CB 0.646 30.331 29.700 -0.025 0.000 1.719 44 E HN 0.234 nan 8.360 nan 0.000 0.384 45 S N 0.410 116.081 115.700 -0.049 0.000 2.392 45 S HA -0.102 4.370 4.470 0.003 0.000 0.232 45 S C -1.040 173.526 174.600 -0.057 0.000 1.041 45 S CA 1.964 60.126 58.200 -0.063 0.000 1.026 45 S CB -1.013 62.146 63.200 -0.070 0.000 0.845 45 S HN 0.193 nan 8.310 nan 0.000 0.465 46 P HA -0.040 nan 4.420 nan 0.000 0.216 46 P C 1.532 178.915 177.300 0.138 0.000 1.150 46 P CA 0.859 63.841 63.100 -0.195 0.000 0.837 46 P CB -0.088 31.232 31.700 -0.634 0.000 0.786 47 V N -0.156 119.880 119.914 0.204 0.000 2.358 47 V HA -0.205 3.917 4.120 0.003 0.000 0.246 47 V C 2.398 178.547 176.094 0.090 0.000 1.047 47 V CA 1.725 64.132 62.300 0.179 0.000 1.035 47 V CB -0.972 30.830 31.823 -0.034 0.000 0.658 47 V HN 0.080 nan 8.190 nan 0.000 0.452 48 R N 0.078 120.595 120.500 0.028 0.000 2.092 48 R HA -0.090 4.252 4.340 0.003 0.000 0.231 48 R C 2.397 178.702 176.300 0.009 0.000 1.119 48 R CA 0.939 57.037 56.100 -0.004 0.000 0.970 48 R CB -0.296 29.976 30.300 -0.047 0.000 0.864 48 R HN 0.389 nan 8.270 nan 0.000 0.440 49 K N 0.769 121.183 120.400 0.024 0.000 2.057 49 K HA -0.045 4.277 4.320 0.003 0.000 0.206 49 K C 2.041 178.686 176.600 0.075 0.000 1.050 49 K CA 0.723 57.029 56.287 0.033 0.000 0.935 49 K CB -0.267 32.259 32.500 0.043 0.000 0.715 49 K HN 0.157 nan 8.250 nan 0.000 0.439 50 I N 1.424 122.086 120.570 0.153 0.000 2.361 50 I HA -0.211 3.961 4.170 0.003 0.000 0.251 50 I C 2.122 178.295 176.117 0.094 0.000 1.133 50 I CA 0.978 62.375 61.300 0.161 0.000 1.413 50 I CB -0.399 37.771 38.000 0.283 0.000 1.073 50 I HN 0.103 nan 8.210 nan 0.000 0.424 51 L N -0.290 120.978 121.223 0.074 0.000 2.141 51 L HA -0.195 4.147 4.340 0.003 0.000 0.209 51 L C 2.680 179.578 176.870 0.047 0.000 1.094 51 L CA 1.000 55.876 54.840 0.059 0.000 0.763 51 L CB -0.453 41.632 42.059 0.044 0.000 0.908 51 L HN 0.170 nan 8.230 nan 0.000 0.437 52 R N -0.013 120.481 120.500 -0.010 0.000 2.066 52 R HA -0.098 4.243 4.340 0.003 0.000 0.232 52 R C 2.302 178.465 176.300 -0.227 0.000 1.131 52 R CA 1.289 57.301 56.100 -0.146 0.000 0.955 52 R CB -0.264 29.918 30.300 -0.197 0.000 0.851 52 R HN 0.274 nan 8.270 nan 0.000 0.432 53 I N -0.004 120.521 120.570 -0.075 0.000 2.208 53 I HA -0.283 3.889 4.170 0.003 0.000 0.245 53 I C 2.416 178.574 176.117 0.069 0.000 1.097 53 I CA 1.050 62.350 61.300 -0.000 0.000 1.363 53 I CB -0.225 37.795 38.000 0.035 0.000 1.051 53 I HN 0.065 nan 8.210 nan 0.000 0.413 54 V N 0.506 120.476 119.914 0.092 0.000 2.343 54 V HA -0.304 3.818 4.120 0.003 0.000 0.247 54 V C 2.249 178.466 176.094 0.206 0.000 1.051 54 V CA 1.859 64.236 62.300 0.128 0.000 1.036 54 V CB -0.384 31.500 31.823 0.102 0.000 0.654 54 V HN 0.412 nan 8.190 nan 0.000 0.451 55 F N 1.306 121.290 119.950 0.057 0.000 2.084 55 F HA -0.151 4.378 4.527 0.002 0.000 0.296 55 F C 2.353 178.303 175.800 0.250 0.000 1.111 55 F CA 2.231 60.301 58.000 0.116 0.000 1.224 55 F CB -1.096 37.960 39.000 0.093 0.000 0.991 55 F HN 0.391 nan 8.300 nan 0.000 0.471 56 H N -1.534 117.484 119.070 -0.087 0.000 2.456 56 H HA -0.150 4.408 4.556 0.003 0.000 0.296 56 H C 1.653 176.964 175.328 -0.027 0.000 1.079 56 H CA 0.904 56.855 56.048 -0.162 0.000 1.322 56 H CB -0.019 29.725 29.762 -0.029 0.000 1.388 56 H HN 0.331 nan 8.280 nan 0.000 0.538 57 D N 0.553 121.055 120.400 0.169 0.000 2.120 57 D HA -0.057 4.585 4.640 0.003 0.000 0.202 57 D C 2.322 178.718 176.300 0.160 0.000 0.972 57 D CA 1.143 55.236 54.000 0.155 0.000 0.837 57 D CB -0.096 40.790 40.800 0.143 0.000 0.989 57 D HN 0.278 nan 8.370 nan 0.000 0.469 58 A N 0.075 122.994 122.820 0.165 0.000 1.929 58 A HA -0.029 4.293 4.320 0.003 0.000 0.216 58 A C 2.160 179.866 177.584 0.202 0.000 1.176 58 A CA 0.786 52.934 52.037 0.185 0.000 0.628 58 A CB -0.687 18.439 19.000 0.209 0.000 0.816 58 A HN 0.335 nan 8.150 nan 0.000 0.444 59 I N 0.519 121.178 120.570 0.148 0.000 3.083 59 I HA -0.010 4.162 4.170 0.003 0.000 0.273 59 I C 1.526 177.719 176.117 0.127 0.000 1.297 59 I CA 0.280 61.664 61.300 0.141 0.000 1.452 59 I CB -0.463 37.472 38.000 -0.109 0.000 1.078 59 I HN 0.178 nan 8.210 nan 0.000 0.484 60 G N 0.740 109.618 108.800 0.131 0.000 3.101 60 G HA2 0.219 4.180 3.960 0.003 0.000 0.272 60 G HA3 0.219 4.180 3.960 0.003 0.000 0.272 60 G C -0.771 174.234 174.900 0.175 0.000 0.801 60 G CA -0.090 45.082 45.100 0.120 0.000 1.978 60 G HN 0.172 nan 8.290 nan 0.000 0.591 61 F N 1.599 121.534 119.950 -0.026 0.000 2.689 61 F HA 0.586 5.115 4.527 0.003 0.000 0.332 61 F C -0.777 174.981 175.800 -0.069 0.000 1.209 61 F CA -1.308 56.654 58.000 -0.063 0.000 1.028 61 F CB 2.156 41.155 39.000 -0.001 0.000 1.291 61 F HN 0.086 nan 8.300 nan 0.000 0.500 62 S N 7.959 123.279 115.700 -0.634 0.000 2.746 62 S HA 0.448 4.920 4.470 0.003 0.000 0.273 62 S C -2.330 171.950 174.600 -0.534 0.000 1.172 62 S CA -1.314 56.603 58.200 -0.472 0.000 1.116 62 S CB 1.348 64.393 63.200 -0.258 0.000 1.057 62 S HN 0.443 nan 8.310 nan 0.000 0.483 63 P HA -0.086 nan 4.420 nan 0.000 0.216 63 P C 1.476 178.649 177.300 -0.213 0.000 1.150 63 P CA 1.485 64.375 63.100 -0.349 0.000 0.843 63 P CB 0.156 31.717 31.700 -0.232 0.000 0.787 64 A N -0.911 121.808 122.820 -0.168 0.000 1.877 64 A HA -0.191 4.130 4.320 0.003 0.000 0.216 64 A C 2.076 179.590 177.584 -0.116 0.000 1.186 64 A CA 1.554 53.524 52.037 -0.113 0.000 0.620 64 A CB -1.636 17.312 19.000 -0.086 0.000 0.822 64 A HN 0.080 nan 8.150 nan 0.000 0.443 65 L N -0.154 120.982 121.223 -0.146 0.000 2.046 65 L HA -0.131 4.211 4.340 0.003 0.000 0.208 65 L C 2.746 179.541 176.870 -0.124 0.000 1.077 65 L CA 2.413 57.176 54.840 -0.128 0.000 0.747 65 L CB -1.148 40.818 42.059 -0.155 0.000 0.896 65 L HN 0.409 nan 8.230 nan 0.000 0.432 66 T N -0.625 113.828 114.554 -0.169 0.000 2.684 66 T HA -0.235 4.116 4.350 0.003 0.000 0.267 66 T C 1.948 176.601 174.700 -0.078 0.000 1.036 66 T CA 1.413 63.437 62.100 -0.127 0.000 1.148 66 T CB -0.468 68.296 68.868 -0.174 0.000 0.863 66 T HN 0.440 nan 8.240 nan 0.000 0.436 67 A N 1.410 124.181 122.820 -0.082 0.000 1.940 67 A HA 0.161 4.482 4.320 0.003 0.000 0.219 67 A C 2.370 179.930 177.584 -0.041 0.000 1.176 67 A CA 1.658 53.662 52.037 -0.055 0.000 0.631 67 A CB -0.836 18.131 19.000 -0.055 0.000 0.814 67 A HN 0.524 nan 8.150 nan 0.000 0.446 68 A N -1.746 121.047 122.820 -0.044 0.000 2.276 68 A HA 0.421 4.743 4.320 0.003 0.000 0.212 68 A C 1.722 179.293 177.584 -0.021 0.000 1.230 68 A CA 1.106 53.125 52.037 -0.031 0.000 0.844 68 A CB -1.144 17.836 19.000 -0.034 0.000 0.860 68 A HN 1.896 nan 8.150 nan 0.000 0.486 69 G N -1.433 107.356 108.800 -0.019 0.000 2.179 69 G HA2 -0.252 3.709 3.960 0.003 0.000 0.260 69 G HA3 -0.252 3.709 3.960 0.003 0.000 0.260 69 G C 0.130 175.036 174.900 0.009 0.000 0.977 69 G CA 0.440 45.537 45.100 -0.004 0.000 0.641 69 G HN 0.634 nan 8.290 nan 0.000 0.533 70 Q N -0.967 118.833 119.800 0.001 0.000 2.193 70 Q HA 0.617 4.959 4.340 0.003 0.000 0.246 70 Q C -0.247 175.787 176.000 0.058 0.000 0.959 70 Q CA -1.081 54.739 55.803 0.028 0.000 0.904 70 Q CB 1.366 30.106 28.738 0.004 0.000 1.238 70 Q HN 0.261 nan 8.270 nan 0.000 0.469 71 F N 0.621 120.551 119.950 -0.033 0.000 2.543 71 F HA 0.230 4.759 4.527 0.003 0.000 0.375 71 F C 0.911 176.684 175.800 -0.045 0.000 1.075 71 F CA 0.005 57.986 58.000 -0.032 0.000 1.225 71 F CB 0.664 39.653 39.000 -0.018 0.000 1.099 71 F HN 0.626 nan 8.300 nan 0.000 0.561 72 G N 3.187 111.589 108.800 -0.663 0.000 3.088 72 G HA2 0.437 4.399 3.960 0.003 0.000 0.217 72 G HA3 0.437 4.399 3.960 0.003 0.000 0.217 72 G C 0.430 174.898 174.900 -0.720 0.000 1.159 72 G CA 0.208 44.962 45.100 -0.576 0.000 0.760 72 G HN 1.407 nan 8.290 nan 0.000 0.550 73 G N -1.864 106.145 108.800 -1.319 0.000 2.674 73 G HA2 0.338 4.300 3.960 0.003 0.000 0.686 73 G HA3 0.338 4.300 3.960 0.003 0.000 0.686 73 G C 0.578 175.329 174.900 -0.247 0.000 1.195 73 G CA -0.241 44.476 45.100 -0.638 0.000 0.776 73 G HN 0.873 nan 8.290 nan 0.000 0.654 74 G N -0.179 108.705 108.800 0.140 0.000 3.042 74 G HA2 0.631 4.593 3.960 0.003 0.000 0.212 74 G HA3 0.631 4.593 3.960 0.003 0.000 0.212 74 G C 1.602 176.623 174.900 0.202 0.000 1.166 74 G CA 1.666 46.899 45.100 0.223 0.000 0.767 74 G HN 2.632 nan 8.290 nan 0.000 0.546 75 G N 0.098 109.056 108.800 0.262 0.000 2.509 75 G HA2 0.125 4.086 3.960 0.003 0.000 0.259 75 G HA3 0.125 4.086 3.960 0.003 0.000 0.259 75 G C 0.827 175.864 174.900 0.229 0.000 1.169 75 G CA 0.195 45.394 45.100 0.164 0.000 0.953 75 G HN 1.314 nan 8.290 nan 0.000 0.563 76 A N 1.173 124.148 122.820 0.258 0.000 3.074 76 A HA 0.489 4.811 4.320 0.003 0.000 0.251 76 A C 1.225 178.991 177.584 0.303 0.000 1.695 76 A CA 1.353 53.537 52.037 0.244 0.000 1.343 76 A CB -0.689 18.405 19.000 0.156 0.000 1.078 76 A HN 1.048 nan 8.150 nan 0.000 0.644 77 D N -1.011 119.602 120.400 0.356 0.000 2.369 77 D HA 0.200 4.841 4.640 0.003 0.000 0.211 77 D C 1.066 177.539 176.300 0.288 0.000 1.077 77 D CA 0.480 54.709 54.000 0.381 0.000 0.842 77 D CB -0.390 40.667 40.800 0.429 0.000 0.947 77 D HN 0.734 nan 8.370 nan 0.000 0.509 78 G N 0.901 109.844 108.800 0.238 0.000 2.153 78 G HA2 -0.370 3.592 3.960 0.003 0.000 0.252 78 G HA3 -0.370 3.592 3.960 0.003 0.000 0.252 78 G C 1.132 176.155 174.900 0.204 0.000 0.994 78 G CA 0.952 46.187 45.100 0.225 0.000 0.698 78 G HN 0.632 nan 8.290 nan 0.000 0.521 79 S N -0.625 115.219 115.700 0.239 0.000 2.423 79 S HA 0.088 4.559 4.470 0.003 0.000 0.231 79 S C 2.186 176.890 174.600 0.174 0.000 1.014 79 S CA 1.090 59.470 58.200 0.299 0.000 0.965 79 S CB -0.089 63.338 63.200 0.379 0.000 0.785 79 S HN 0.821 nan 8.310 nan 0.000 0.495 80 I N 0.614 121.243 120.570 0.099 0.000 2.567 80 I HA -0.072 4.100 4.170 0.003 0.000 0.257 80 I C 1.732 177.802 176.117 -0.079 0.000 1.184 80 I CA 1.179 62.490 61.300 0.018 0.000 1.451 80 I CB -0.030 37.996 38.000 0.043 0.000 1.089 80 I HN 0.355 nan 8.210 nan 0.000 0.441 81 I N -0.105 120.364 120.570 -0.169 0.000 2.685 81 I HA -0.023 4.148 4.170 0.003 0.000 0.251 81 I C 2.620 178.503 176.117 -0.389 0.000 1.102 81 I CA 0.853 61.914 61.300 -0.398 0.000 1.442 81 I CB -0.536 36.958 38.000 -0.843 0.000 1.194 81 I HN 0.091 nan 8.210 nan 0.000 0.448 82 A N 0.121 122.777 122.820 -0.273 0.000 1.972 82 A HA -0.165 4.157 4.320 0.003 0.000 0.219 82 A C 1.429 178.645 177.584 -0.614 0.000 1.169 82 A CA 1.447 53.325 52.037 -0.264 0.000 0.635 82 A CB -0.567 18.311 19.000 -0.204 0.000 0.810 82 A HN 0.473 nan 8.150 nan 0.000 0.446 83 H N -0.433 118.650 119.070 0.022 0.000 2.502 83 H HA 0.202 4.760 4.556 0.003 0.000 0.268 83 H C 1.468 176.759 175.328 -0.062 0.000 1.177 83 H CA 0.506 56.553 56.048 -0.003 0.000 0.961 83 H CB 0.001 29.775 29.762 0.020 0.000 1.737 83 H HN 0.626 nan 8.280 nan 0.000 0.569 84 S N 0.311 115.980 115.700 -0.052 0.000 2.419 84 S HA -0.227 4.244 4.470 0.003 0.000 0.233 84 S C 1.799 176.356 174.600 -0.072 0.000 1.016 84 S CA 1.253 59.404 58.200 -0.081 0.000 0.974 84 S CB -0.359 62.781 63.200 -0.101 0.000 0.786 84 S HN 0.690 nan 8.310 nan 0.000 0.492 85 N N 2.378 121.059 118.700 -0.031 0.000 2.149 85 N HA -0.149 4.592 4.740 0.003 0.000 0.188 85 N C 1.850 177.339 175.510 -0.035 0.000 1.019 85 N CA 1.482 54.521 53.050 -0.019 0.000 0.857 85 N CB -0.652 37.842 38.487 0.013 0.000 0.997 85 N HN 0.711 nan 8.380 nan 0.000 0.426 86 I N -1.592 118.955 120.570 -0.038 0.000 2.927 86 I HA 0.145 4.317 4.170 0.003 0.000 0.268 86 I C 1.713 177.622 176.117 -0.348 0.000 1.153 86 I CA 0.676 61.925 61.300 -0.086 0.000 1.459 86 I CB -0.077 37.924 38.000 0.001 0.000 1.149 86 I HN 0.006 nan 8.210 nan 0.000 0.443 87 E N 1.313 121.237 120.200 -0.459 0.000 2.208 87 E HA -0.021 4.330 4.350 0.003 0.000 0.193 87 E C 1.950 178.106 176.600 -0.740 0.000 0.988 87 E CA 0.972 56.775 56.400 -0.996 0.000 0.828 87 E CB -0.121 29.271 29.700 -0.514 0.000 0.763 87 E HN 0.550 nan 8.360 nan 0.000 0.478 88 L N 0.229 121.253 121.223 -0.331 0.000 2.599 88 L HA 0.082 4.424 4.340 0.003 0.000 0.230 88 L C 1.936 178.747 176.870 -0.099 0.000 1.141 88 L CA -0.113 54.630 54.840 -0.162 0.000 0.877 88 L CB -0.063 41.948 42.059 -0.081 0.000 1.009 88 L HN 0.075 nan 8.230 nan 0.000 0.447 89 A N -0.628 122.111 122.820 -0.135 0.000 2.238 89 A HA 0.129 4.451 4.320 0.003 0.000 0.210 89 A C 0.613 178.285 177.584 0.146 0.000 1.179 89 A CA -0.146 51.895 52.037 0.006 0.000 0.827 89 A CB -0.059 18.957 19.000 0.028 0.000 0.856 89 A HN 0.115 nan 8.150 nan 0.000 0.488 90 F N 0.119 120.076 119.950 0.011 0.000 2.506 90 F HA 0.281 4.810 4.527 0.002 0.000 0.351 90 F C -1.188 174.609 175.800 -0.005 0.000 1.136 90 F CA -2.220 55.778 58.000 -0.004 0.000 1.298 90 F CB -0.127 38.860 39.000 -0.022 0.000 1.145 90 F HN -0.010 nan 8.300 nan 0.000 0.593 91 P HA -0.174 nan 4.420 nan 0.000 0.216 91 P C 1.155 178.515 177.300 0.100 0.000 1.153 91 P CA 2.293 65.445 63.100 0.087 0.000 0.858 91 P CB 0.084 31.805 31.700 0.036 0.000 0.789 92 A N -1.228 121.651 122.820 0.099 0.000 2.209 92 A HA -0.055 4.266 4.320 0.003 0.000 0.212 92 A C 1.440 179.130 177.584 0.178 0.000 1.158 92 A CA 0.969 53.062 52.037 0.093 0.000 0.742 92 A CB -0.884 18.054 19.000 -0.102 0.000 0.790 92 A HN 0.116 nan 8.150 nan 0.000 0.472 93 N N 0.426 119.229 118.700 0.171 0.000 2.389 93 N HA 0.173 4.915 4.740 0.003 0.000 0.260 93 N C 0.456 176.038 175.510 0.120 0.000 1.191 93 N CA 0.386 53.549 53.050 0.188 0.000 0.885 93 N CB 0.611 39.172 38.487 0.124 0.000 1.162 93 N HN 0.365 nan 8.380 nan 0.000 0.512 94 G N -1.388 107.479 108.800 0.112 0.000 2.539 94 G HA2 0.429 4.391 3.960 0.003 0.000 0.258 94 G HA3 0.429 4.391 3.960 0.003 0.000 0.258 94 G C 0.959 175.904 174.900 0.075 0.000 1.202 94 G CA 0.126 45.273 45.100 0.078 0.000 0.851 94 G HN 0.213 nan 8.290 nan 0.000 0.556 95 G N -0.533 108.303 108.800 0.059 0.000 2.153 95 G HA2 -0.250 3.712 3.960 0.003 0.000 0.252 95 G HA3 -0.250 3.712 3.960 0.003 0.000 0.252 95 G C 0.814 175.742 174.900 0.047 0.000 0.994 95 G CA 0.671 45.805 45.100 0.056 0.000 0.698 95 G HN 0.699 nan 8.290 nan 0.000 0.521 96 L N -0.294 120.957 121.223 0.046 0.000 2.781 96 L HA 0.120 4.461 4.340 0.003 0.000 0.245 96 L C 2.642 179.530 176.870 0.029 0.000 1.118 96 L CA 0.887 55.751 54.840 0.041 0.000 0.918 96 L CB -0.122 41.967 42.059 0.050 0.000 1.246 96 L HN 0.224 nan 8.230 nan 0.000 0.526 97 T N -0.537 114.029 114.554 0.020 0.000 2.699 97 T HA -0.201 4.151 4.350 0.003 0.000 0.268 97 T C 1.277 175.985 174.700 0.013 0.000 1.036 97 T CA 1.711 63.815 62.100 0.008 0.000 1.147 97 T CB -0.181 68.690 68.868 0.005 0.000 0.862 97 T HN 0.244 nan 8.240 nan 0.000 0.446 98 D N 0.922 121.336 120.400 0.025 0.000 2.144 98 D HA -0.049 4.593 4.640 0.003 0.000 0.199 98 D C 2.364 178.697 176.300 0.054 0.000 0.984 98 D CA 1.219 55.237 54.000 0.030 0.000 0.834 98 D CB -0.563 40.253 40.800 0.026 0.000 0.955 98 D HN 0.382 nan 8.370 nan 0.000 0.465 99 T N 1.218 115.816 114.554 0.073 0.000 2.812 99 T HA -0.032 4.320 4.350 0.003 0.000 0.264 99 T C 2.037 176.802 174.700 0.107 0.000 1.042 99 T CA 0.234 62.427 62.100 0.155 0.000 1.140 99 T CB 0.110 69.071 68.868 0.155 0.000 0.870 99 T HN 0.086 nan 8.240 nan 0.000 0.445 100 I N 1.625 122.212 120.570 0.029 0.000 2.286 100 I HA -0.103 4.069 4.170 0.003 0.000 0.248 100 I C 2.505 178.582 176.117 -0.065 0.000 1.115 100 I CA 1.386 62.659 61.300 -0.044 0.000 1.392 100 I CB -0.853 37.111 38.000 -0.062 0.000 1.065 100 I HN 0.249 nan 8.210 nan 0.000 0.418 101 E N 0.844 121.030 120.200 -0.025 0.000 2.107 101 E HA -0.094 4.258 4.350 0.003 0.000 0.191 101 E C 2.323 178.924 176.600 0.001 0.000 0.982 101 E CA 1.229 57.616 56.400 -0.023 0.000 0.809 101 E CB -0.170 29.527 29.700 -0.005 0.000 0.756 101 E HN 0.436 nan 8.360 nan 0.000 0.459 102 A N 1.112 123.962 122.820 0.050 0.000 1.933 102 A HA -0.125 4.197 4.320 0.003 0.000 0.218 102 A C 2.357 179.944 177.584 0.005 0.000 1.175 102 A CA 1.029 53.120 52.037 0.090 0.000 0.628 102 A CB -0.616 18.539 19.000 0.258 0.000 0.814 102 A HN 0.171 nan 8.150 nan 0.000 0.444 103 L N -1.336 119.842 121.223 -0.076 0.000 2.109 103 L HA -0.101 4.241 4.340 0.003 0.000 0.207 103 L C 2.739 179.565 176.870 -0.074 0.000 1.086 103 L CA 1.340 56.081 54.840 -0.166 0.000 0.760 103 L CB -0.447 41.487 42.059 -0.209 0.000 0.910 103 L HN 0.429 nan 8.230 nan 0.000 0.437 104 R N 0.487 120.923 120.500 -0.107 0.000 2.096 104 R HA -0.229 4.112 4.340 0.003 0.000 0.240 104 R C 2.292 178.648 176.300 0.093 0.000 1.139 104 R CA 1.726 57.788 56.100 -0.064 0.000 0.952 104 R CB -0.259 29.970 30.300 -0.118 0.000 0.854 104 R HN 0.361 nan 8.270 nan 0.000 0.436 105 A N 0.163 123.007 122.820 0.040 0.000 1.877 105 A HA -0.105 4.217 4.320 0.003 0.000 0.216 105 A C 2.291 179.901 177.584 0.042 0.000 1.186 105 A CA 1.609 53.670 52.037 0.039 0.000 0.620 105 A CB -0.602 18.412 19.000 0.022 0.000 0.822 105 A HN 0.235 nan 8.150 nan 0.000 0.443 106 V N 0.037 119.983 119.914 0.053 0.000 2.392 106 V HA -0.204 3.918 4.120 0.003 0.000 0.249 106 V C 2.774 178.956 176.094 0.148 0.000 1.059 106 V CA 1.970 64.335 62.300 0.108 0.000 1.051 106 V CB -1.452 30.422 31.823 0.085 0.000 0.658 106 V HN 0.629 nan 8.190 nan 0.000 0.455 107 G N -0.263 108.633 108.800 0.161 0.000 2.421 107 G HA2 -0.206 3.756 3.960 0.003 0.000 0.216 107 G HA3 -0.206 3.756 3.960 0.003 0.000 0.216 107 G C 1.594 176.535 174.900 0.068 0.000 1.171 107 G CA 0.980 46.193 45.100 0.189 0.000 0.775 107 G HN 0.474 nan 8.290 nan 0.000 0.543 108 I N 1.065 121.689 120.570 0.090 0.000 2.252 108 I HA -0.150 4.021 4.170 0.003 0.000 0.245 108 I C 2.294 178.370 176.117 -0.068 0.000 1.102 108 I CA 0.813 62.111 61.300 -0.003 0.000 1.385 108 I CB -0.154 37.870 38.000 0.040 0.000 1.064 108 I HN 0.073 nan 8.210 nan 0.000 0.414 109 N N -0.034 118.605 118.700 -0.102 0.000 2.309 109 N HA -0.153 4.588 4.740 0.003 0.000 0.182 109 N C 1.441 176.717 175.510 -0.389 0.000 1.018 109 N CA 1.285 54.193 53.050 -0.237 0.000 0.876 109 N CB -0.334 37.971 38.487 -0.304 0.000 0.972 109 N HN 0.511 nan 8.380 nan 0.000 0.434 110 H N -1.432 117.575 119.070 -0.105 0.000 2.586 110 H HA 0.319 4.877 4.556 0.003 0.000 0.273 110 H C 0.873 176.076 175.328 -0.208 0.000 0.997 110 H CA 0.363 56.312 56.048 -0.166 0.000 1.177 110 H CB 0.494 30.118 29.762 -0.230 0.000 1.471 110 H HN 0.181 nan 8.280 nan 0.000 0.538 111 G N 1.312 110.052 108.800 -0.099 0.000 2.225 111 G HA2 -0.253 3.709 3.960 0.003 0.000 0.264 111 G HA3 -0.253 3.709 3.960 0.003 0.000 0.264 111 G C 0.126 174.923 174.900 -0.172 0.000 1.060 111 G CA 0.406 45.427 45.100 -0.132 0.000 0.833 111 G HN 0.443 nan 8.290 nan 0.000 0.498 112 V N -2.022 117.783 119.914 -0.182 0.000 2.769 112 V HA 0.938 5.060 4.120 0.003 0.000 0.312 112 V C 0.734 176.773 176.094 -0.091 0.000 1.058 112 V CA -0.327 61.859 62.300 -0.190 0.000 0.952 112 V CB 1.677 33.258 31.823 -0.402 0.000 1.019 112 V HN 1.406 nan 8.190 nan 0.000 0.445 113 S N 2.189 117.884 115.700 -0.008 0.000 2.576 113 S HA 0.338 4.809 4.470 0.003 0.000 0.276 113 S C 0.571 175.228 174.600 0.095 0.000 1.339 113 S CA -0.233 57.938 58.200 -0.047 0.000 1.039 113 S CB 0.328 63.536 63.200 0.014 0.000 0.902 113 S HN 0.592 nan 8.310 nan 0.000 0.516 114 F N 2.037 122.026 119.950 0.065 0.000 2.216 114 F HA 0.112 4.641 4.527 0.003 0.000 0.300 114 F C 2.571 178.418 175.800 0.079 0.000 1.085 114 F CA 0.926 58.963 58.000 0.063 0.000 1.326 114 F CB -1.451 37.571 39.000 0.036 0.000 1.027 114 F HN 0.810 nan 8.300 nan 0.000 0.497 115 G N -0.552 108.397 108.800 0.250 0.000 2.394 115 G HA2 -0.191 3.771 3.960 0.003 0.000 0.215 115 G HA3 -0.191 3.771 3.960 0.003 0.000 0.215 115 G C 1.431 176.394 174.900 0.104 0.000 1.165 115 G CA 0.808 45.993 45.100 0.143 0.000 0.784 115 G HN 0.202 nan 8.290 nan 0.000 0.535 116 D N 0.189 120.664 120.400 0.125 0.000 2.097 116 D HA -0.093 4.549 4.640 0.003 0.000 0.195 116 D C 2.403 178.870 176.300 0.279 0.000 0.989 116 D CA 0.552 54.659 54.000 0.178 0.000 0.827 116 D CB -0.366 40.615 40.800 0.302 0.000 0.966 116 D HN 0.223 nan 8.370 nan 0.000 0.456 117 L N 0.772 122.219 121.223 0.373 0.000 2.042 117 L HA -0.121 4.221 4.340 0.003 0.000 0.210 117 L C 2.138 179.134 176.870 0.210 0.000 1.076 117 L CA 1.353 56.412 54.840 0.364 0.000 0.749 117 L CB -0.382 41.870 42.059 0.322 0.000 0.893 117 L HN 0.008 nan 8.230 nan 0.000 0.432 118 I N -0.918 119.743 120.570 0.151 0.000 2.226 118 I HA -0.274 3.897 4.170 0.003 0.000 0.245 118 I C 2.451 178.615 176.117 0.078 0.000 1.100 118 I CA 0.873 62.224 61.300 0.086 0.000 1.374 118 I CB -0.384 37.667 38.000 0.086 0.000 1.057 118 I HN 0.375 nan 8.210 nan 0.000 0.413 119 Q N -0.066 119.796 119.800 0.103 0.000 2.084 119 Q HA -0.212 4.130 4.340 0.003 0.000 0.202 119 Q C 2.135 178.156 176.000 0.035 0.000 0.978 119 Q CA 1.718 57.581 55.803 0.099 0.000 0.844 119 Q CB -0.593 28.236 28.738 0.152 0.000 0.898 119 Q HN 0.460 nan 8.270 nan 0.000 0.426 120 F N 1.205 121.009 119.950 -0.242 0.000 2.113 120 F HA -0.088 4.441 4.527 0.003 0.000 0.297 120 F C 2.176 177.780 175.800 -0.326 0.000 1.103 120 F CA 1.386 58.968 58.000 -0.696 0.000 1.248 120 F CB -0.384 38.013 39.000 -1.006 0.000 0.999 120 F HN 0.042 nan 8.300 nan 0.000 0.475 121 A N -0.872 121.889 122.820 -0.098 0.000 2.070 121 A HA -0.133 4.189 4.320 0.003 0.000 0.220 121 A C 2.120 179.691 177.584 -0.022 0.000 1.159 121 A CA 2.060 54.058 52.037 -0.066 0.000 0.656 121 A CB -1.310 17.651 19.000 -0.066 0.000 0.800 121 A HN 0.457 nan 8.150 nan 0.000 0.453 122 T N -0.032 114.487 114.554 -0.058 0.000 2.812 122 T HA 0.071 4.423 4.350 0.003 0.000 0.264 122 T C 2.270 176.886 174.700 -0.140 0.000 1.042 122 T CA 1.326 63.401 62.100 -0.042 0.000 1.140 122 T CB -0.337 68.525 68.868 -0.011 0.000 0.870 122 T HN 0.574 nan 8.240 nan 0.000 0.445 123 A N 1.031 123.710 122.820 -0.234 0.000 1.898 123 A HA -0.022 4.300 4.320 0.003 0.000 0.216 123 A C 2.553 179.934 177.584 -0.338 0.000 1.181 123 A CA 1.235 53.108 52.037 -0.273 0.000 0.620 123 A CB -0.954 17.862 19.000 -0.305 0.000 0.819 123 A HN 0.344 nan 8.150 nan 0.000 0.442 124 V N -0.035 119.597 119.914 -0.469 0.000 2.307 124 V HA -0.162 3.960 4.120 0.003 0.000 0.245 124 V C 2.842 178.713 176.094 -0.371 0.000 1.045 124 V CA 1.924 63.980 62.300 -0.406 0.000 1.024 124 V CB -1.548 30.016 31.823 -0.432 0.000 0.651 124 V HN 0.592 nan 8.190 nan 0.000 0.449 125 G N -0.716 107.846 108.800 -0.397 0.000 2.446 125 G HA2 -0.282 3.680 3.960 0.003 0.000 0.217 125 G HA3 -0.282 3.680 3.960 0.003 0.000 0.217 125 G C 1.635 176.293 174.900 -0.402 0.000 1.168 125 G CA 1.126 45.820 45.100 -0.676 0.000 0.771 125 G HN 0.394 nan 8.290 nan 0.000 0.551 126 M N 1.584 121.024 119.600 -0.268 0.000 2.159 126 M HA -0.106 4.376 4.480 0.003 0.000 0.263 126 M C 2.928 179.091 176.300 -0.228 0.000 1.063 126 M CA 1.628 56.783 55.300 -0.242 0.000 1.110 126 M CB -0.282 32.177 32.600 -0.236 0.000 1.374 126 M HN 0.453 nan 8.290 nan 0.000 0.411 127 S N -0.059 115.506 115.700 -0.224 0.000 2.469 127 S HA -0.113 4.359 4.470 0.003 0.000 0.238 127 S C 1.074 175.579 174.600 -0.158 0.000 0.998 127 S CA 1.304 59.400 58.200 -0.173 0.000 0.957 127 S CB -0.876 62.227 63.200 -0.162 0.000 0.764 127 S HN 0.588 nan 8.310 nan 0.000 0.514 128 N N -0.199 118.376 118.700 -0.208 0.000 2.412 128 N HA 0.170 4.912 4.740 0.003 0.000 0.184 128 N C -0.649 174.782 175.510 -0.132 0.000 1.101 128 N CA 0.104 53.047 53.050 -0.178 0.000 0.881 128 N CB 0.152 38.484 38.487 -0.258 0.000 0.969 128 N HN 0.344 nan 8.380 nan 0.000 0.459 129 c N 2.225 120.748 118.600 -0.127 0.000 2.264 129 c HA 0.386 4.958 4.570 0.003 0.000 0.324 129 c C -2.240 171.826 174.090 -0.040 0.000 1.267 129 c CA -1.980 54.303 56.329 -0.077 0.000 1.618 129 c CB 0.933 43.397 42.510 -0.077 0.000 2.278 129 c HN 0.159 nan 8.230 nan 0.000 0.499 130 P HA 0.229 nan 4.420 nan 0.000 0.264 130 P C 0.983 178.312 177.300 0.048 0.000 1.183 130 P CA 1.771 64.874 63.100 0.006 0.000 0.763 130 P CB 0.332 32.035 31.700 0.005 0.000 0.807 131 G N 1.478 110.313 108.800 0.058 0.000 2.258 131 G HA2 -0.234 3.728 3.960 0.003 0.000 0.233 131 G HA3 -0.234 3.728 3.960 0.003 0.000 0.233 131 G C 0.356 175.368 174.900 0.188 0.000 1.006 131 G CA -0.001 45.171 45.100 0.120 0.000 0.620 131 G HN 0.590 nan 8.290 nan 0.000 0.511 132 S N 3.418 119.159 115.700 0.068 0.000 2.572 132 S HA 0.496 4.968 4.470 0.003 0.000 0.279 132 S C -1.201 173.358 174.600 -0.069 0.000 1.341 132 S CA -0.082 58.044 58.200 -0.123 0.000 1.043 132 S CB 1.466 64.500 63.200 -0.276 0.000 0.887 132 S HN 0.582 nan 8.310 nan 0.000 0.516 133 P HA 0.255 nan 4.420 nan 0.000 0.277 133 P C -0.951 176.314 177.300 -0.059 0.000 1.271 133 P CA -0.679 62.412 63.100 -0.015 0.000 0.795 133 P CB 0.629 32.360 31.700 0.052 0.000 1.101 134 R N 0.663 121.142 120.500 -0.036 0.000 2.210 134 R HA 0.342 4.684 4.340 0.003 0.000 0.338 134 R C -0.236 176.037 176.300 -0.046 0.000 1.062 134 R CA -0.827 55.244 56.100 -0.048 0.000 0.902 134 R CB -0.032 30.252 30.300 -0.027 0.000 1.050 134 R HN 0.346 nan 8.270 nan 0.000 0.461 135 L N 2.316 123.498 121.223 -0.068 0.000 2.417 135 L HA 0.098 4.440 4.340 0.003 0.000 0.268 135 L C 0.892 177.746 176.870 -0.027 0.000 1.158 135 L CA 0.214 55.018 54.840 -0.061 0.000 0.819 135 L CB 0.688 42.695 42.059 -0.086 0.000 1.112 135 L HN 0.529 nan 8.230 nan 0.000 0.458 136 E N 1.733 121.919 120.200 -0.023 0.000 2.415 136 E HA 0.041 4.393 4.350 0.003 0.000 0.262 136 E C -1.491 175.138 176.600 0.047 0.000 1.038 136 E CA -0.078 56.317 56.400 -0.008 0.000 0.921 136 E CB 0.492 30.170 29.700 -0.037 0.000 0.950 136 E HN 0.355 nan 8.360 nan 0.000 0.438 137 F N 5.557 125.436 119.950 -0.119 0.000 2.579 137 F HA 0.368 4.897 4.527 0.003 0.000 0.325 137 F C -2.006 173.687 175.800 -0.180 0.000 1.162 137 F CA -1.073 56.833 58.000 -0.158 0.000 0.946 137 F CB 0.794 39.700 39.000 -0.156 0.000 1.211 137 F HN 0.303 nan 8.300 nan 0.000 0.447 138 L N 4.457 125.136 121.223 -0.906 0.000 2.334 138 L HA 0.667 5.009 4.340 0.003 0.000 0.276 138 L C 0.116 176.333 176.870 -1.088 0.000 1.014 138 L CA -0.499 53.853 54.840 -0.812 0.000 0.815 138 L CB 1.823 43.638 42.059 -0.406 0.000 1.268 138 L HN 0.703 nan 8.230 nan 0.000 0.428 139 T N 0.158 114.255 114.554 -0.763 0.000 2.924 139 T HA 0.667 5.019 4.350 0.003 0.000 0.291 139 T C 0.416 174.989 174.700 -0.212 0.000 1.045 139 T CA 0.311 62.123 62.100 -0.479 0.000 1.015 139 T CB 1.487 70.175 68.868 -0.300 0.000 1.103 139 T HN 0.889 nan 8.240 nan 0.000 0.496 140 G N 2.198 110.943 108.800 -0.091 0.000 2.205 140 G HA2 -0.137 3.825 3.960 0.003 0.000 0.180 140 G HA3 -0.137 3.825 3.960 0.003 0.000 0.180 140 G C 0.113 174.956 174.900 -0.095 0.000 1.004 140 G CA -0.473 44.590 45.100 -0.062 0.000 0.670 140 G HN 0.804 nan 8.290 nan 0.000 0.496 141 R N 1.379 121.746 120.500 -0.221 0.000 2.522 141 R HA 0.392 4.734 4.340 0.003 0.000 0.284 141 R C 0.987 177.248 176.300 -0.066 0.000 1.032 141 R CA 0.698 56.563 56.100 -0.392 0.000 1.049 141 R CB 0.708 30.566 30.300 -0.737 0.000 0.956 141 R HN 0.256 nan 8.270 nan 0.000 0.422 142 S N 1.411 117.197 115.700 0.144 0.000 2.558 142 S HA -0.073 4.399 4.470 0.003 0.000 0.288 142 S C 1.118 175.798 174.600 0.133 0.000 1.318 142 S CA -0.346 57.947 58.200 0.155 0.000 1.056 142 S CB 0.551 63.880 63.200 0.215 0.000 0.853 142 S HN 0.635 nan 8.310 nan 0.000 0.505 143 N N 2.071 120.809 118.700 0.063 0.000 2.463 143 N HA 0.009 4.751 4.740 0.003 0.000 0.181 143 N C 0.007 175.557 175.510 0.067 0.000 1.078 143 N CA 0.456 53.518 53.050 0.020 0.000 0.902 143 N CB 0.008 38.438 38.487 -0.096 0.000 0.970 143 N HN 0.580 nan 8.380 nan 0.000 0.451 144 S N -0.648 115.114 115.700 0.102 0.000 2.554 144 S HA 0.670 5.142 4.470 0.003 0.000 0.278 144 S C -0.077 174.637 174.600 0.190 0.000 1.242 144 S CA -0.691 57.583 58.200 0.123 0.000 1.051 144 S CB 1.595 64.848 63.200 0.089 0.000 0.986 144 S HN 0.234 nan 8.310 nan 0.000 0.502 145 S N 1.733 117.581 115.700 0.246 0.000 2.638 145 S HA 0.615 5.087 4.470 0.003 0.000 0.274 145 S C -1.307 173.465 174.600 0.285 0.000 1.157 145 S CA -1.044 57.336 58.200 0.300 0.000 0.826 145 S CB 1.185 64.607 63.200 0.370 0.000 1.139 145 S HN 0.797 nan 8.310 nan 0.000 0.474 146 Q N 0.331 120.202 119.800 0.119 0.000 2.297 146 Q HA 0.574 4.916 4.340 0.003 0.000 0.268 146 Q C -2.782 173.138 176.000 -0.133 0.000 1.045 146 Q CA -2.473 53.205 55.803 -0.209 0.000 0.861 146 Q CB 1.705 30.099 28.738 -0.573 0.000 1.344 146 Q HN 0.408 nan 8.270 nan 0.000 0.452 147 P HA -0.045 nan 4.420 nan 0.000 0.269 147 P C -0.785 176.654 177.300 0.233 0.000 1.209 147 P CA -0.002 63.037 63.100 -0.101 0.000 0.776 147 P CB 0.763 32.380 31.700 -0.140 0.000 0.876 148 S N 3.320 119.193 115.700 0.288 0.000 2.572 148 S HA 0.231 4.703 4.470 0.003 0.000 0.279 148 S C -2.167 172.629 174.600 0.327 0.000 1.341 148 S CA -1.038 57.351 58.200 0.315 0.000 1.043 148 S CB -0.596 62.805 63.200 0.334 0.000 0.887 148 S HN 0.202 nan 8.310 nan 0.000 0.516 149 P HA 0.239 nan 4.420 nan 0.000 0.269 149 P C -2.279 174.969 177.300 -0.087 0.000 1.215 149 P CA -1.040 62.105 63.100 0.074 0.000 0.780 149 P CB 0.083 31.775 31.700 -0.013 0.000 0.898 150 P HA 0.012 nan 4.420 nan 0.000 0.277 150 P C -0.408 176.597 177.300 -0.491 0.000 1.271 150 P CA -0.041 62.576 63.100 -0.805 0.000 0.795 150 P CB 0.332 31.693 31.700 -0.564 0.000 1.101 151 S N -1.591 113.793 115.700 -0.527 0.000 3.561 151 S HA -0.142 4.330 4.470 0.003 0.000 0.318 151 S C 0.773 175.255 174.600 -0.197 0.000 1.181 151 S CA 0.770 58.800 58.200 -0.282 0.000 0.916 151 S CB -2.313 60.776 63.200 -0.186 0.000 0.966 151 S HN 0.508 nan 8.310 nan 0.000 0.550 152 L N -0.324 120.773 121.223 -0.211 0.000 2.728 152 L HA 0.407 4.749 4.340 0.003 0.000 0.238 152 L C 0.419 177.219 176.870 -0.117 0.000 1.143 152 L CA 0.258 55.025 54.840 -0.122 0.000 0.937 152 L CB 0.116 42.119 42.059 -0.093 0.000 1.225 152 L HN 0.357 nan 8.230 nan 0.000 0.507 153 I N 0.986 121.457 120.570 -0.165 0.000 2.336 153 I HA 0.294 4.466 4.170 0.003 0.000 0.292 153 I C -1.971 174.101 176.117 -0.075 0.000 0.991 153 I CA -1.921 59.248 61.300 -0.217 0.000 1.227 153 I CB 1.365 39.128 38.000 -0.395 0.000 1.366 153 I HN -0.185 nan 8.210 nan 0.000 0.466 154 P HA 0.121 nan 4.420 nan 0.000 0.267 154 P C -0.088 177.297 177.300 0.141 0.000 1.200 154 P CA -0.126 63.050 63.100 0.126 0.000 0.772 154 P CB 0.574 32.409 31.700 0.225 0.000 0.855 155 G N 2.189 111.072 108.800 0.138 0.000 2.473 155 G HA2 0.442 4.404 3.960 0.003 0.000 0.321 155 G HA3 0.442 4.404 3.960 0.003 0.000 0.321 155 G C -1.922 173.081 174.900 0.171 0.000 1.200 155 G CA -1.316 43.888 45.100 0.173 0.000 0.963 155 G HN 0.262 nan 8.290 nan 0.000 0.483 156 P HA -0.007 nan 4.420 nan 0.000 0.226 156 P C 1.341 178.627 177.300 -0.024 0.000 1.153 156 P CA 1.098 64.254 63.100 0.093 0.000 0.777 156 P CB 0.355 32.110 31.700 0.092 0.000 0.794 157 G N -0.860 107.925 108.800 -0.025 0.000 3.042 157 G HA2 0.010 3.972 3.960 0.003 0.000 0.212 157 G HA3 0.010 3.972 3.960 0.003 0.000 0.212 157 G C 0.519 175.434 174.900 0.025 0.000 1.166 157 G CA -0.314 44.749 45.100 -0.062 0.000 0.767 157 G HN 0.319 nan 8.290 nan 0.000 0.546 158 N N 0.881 119.615 118.700 0.057 0.000 2.444 158 N HA 0.314 5.056 4.740 0.003 0.000 0.255 158 N C 0.618 176.149 175.510 0.036 0.000 1.255 158 N CA 0.031 53.114 53.050 0.055 0.000 0.933 158 N CB 0.674 39.203 38.487 0.070 0.000 1.143 158 N HN 0.168 nan 8.380 nan 0.000 0.453 159 T N -2.107 112.465 114.554 0.030 0.000 2.813 159 T HA 0.084 4.436 4.350 0.003 0.000 0.297 159 T C 1.477 176.193 174.700 0.027 0.000 1.036 159 T CA -0.886 61.225 62.100 0.019 0.000 1.044 159 T CB 0.784 69.661 68.868 0.015 0.000 0.993 159 T HN 0.122 nan 8.240 nan 0.000 0.535 160 V N 1.642 121.567 119.914 0.018 0.000 2.343 160 V HA -0.175 3.947 4.120 0.003 0.000 0.247 160 V C 3.009 179.127 176.094 0.039 0.000 1.051 160 V CA 2.436 64.753 62.300 0.029 0.000 1.036 160 V CB -1.431 30.399 31.823 0.012 0.000 0.654 160 V HN 1.107 nan 8.190 nan 0.000 0.451 161 T N 0.503 115.075 114.554 0.030 0.000 2.720 161 T HA -0.214 4.137 4.350 0.003 0.000 0.268 161 T C 2.068 176.792 174.700 0.041 0.000 1.037 161 T CA 1.728 63.848 62.100 0.033 0.000 1.144 161 T CB -0.460 68.422 68.868 0.023 0.000 0.864 161 T HN 0.588 nan 8.240 nan 0.000 0.444 162 A N 1.104 123.948 122.820 0.040 0.000 1.877 162 A HA -0.032 4.290 4.320 0.003 0.000 0.216 162 A C 2.313 179.935 177.584 0.062 0.000 1.186 162 A CA 1.290 53.354 52.037 0.044 0.000 0.620 162 A CB -0.793 18.232 19.000 0.041 0.000 0.822 162 A HN 0.521 nan 8.150 nan 0.000 0.443 163 I N -0.294 120.321 120.570 0.074 0.000 2.179 163 I HA -0.267 3.904 4.170 0.003 0.000 0.242 163 I C 2.368 178.549 176.117 0.107 0.000 1.088 163 I CA 1.253 62.613 61.300 0.101 0.000 1.357 163 I CB -0.375 37.688 38.000 0.105 0.000 1.051 163 I HN 0.289 nan 8.210 nan 0.000 0.409 164 L N 0.167 121.446 121.223 0.093 0.000 2.083 164 L HA -0.218 4.124 4.340 0.003 0.000 0.209 164 L C 2.072 179.000 176.870 0.096 0.000 1.083 164 L CA 1.138 56.038 54.840 0.101 0.000 0.752 164 L CB -0.729 41.380 42.059 0.084 0.000 0.899 164 L HN 0.254 nan 8.230 nan 0.000 0.433 165 D N -0.232 120.213 120.400 0.074 0.000 2.117 165 D HA -0.177 4.465 4.640 0.003 0.000 0.198 165 D C 2.233 178.576 176.300 0.071 0.000 0.982 165 D CA 0.925 54.962 54.000 0.062 0.000 0.828 165 D CB -0.083 40.742 40.800 0.041 0.000 0.967 165 D HN 0.061 nan 8.370 nan 0.000 0.464 166 R N 0.233 120.781 120.500 0.080 0.000 2.066 166 R HA -0.013 4.329 4.340 0.003 0.000 0.232 166 R C 1.963 178.351 176.300 0.146 0.000 1.131 166 R CA 1.139 57.291 56.100 0.087 0.000 0.955 166 R CB -0.384 29.965 30.300 0.081 0.000 0.851 166 R HN 0.041 nan 8.270 nan 0.000 0.432 167 M N -0.516 119.197 119.600 0.188 0.000 2.175 167 M HA 0.074 4.555 4.480 0.003 0.000 0.264 167 M C 2.161 178.645 176.300 0.307 0.000 1.063 167 M CA 1.743 57.221 55.300 0.296 0.000 1.119 167 M CB -1.328 31.428 32.600 0.261 0.000 1.377 167 M HN 0.410 nan 8.290 nan 0.000 0.415 168 G N -0.093 108.822 108.800 0.191 0.000 2.408 168 G HA2 -0.247 3.714 3.960 0.003 0.000 0.217 168 G HA3 -0.247 3.714 3.960 0.003 0.000 0.217 168 G C 1.244 176.198 174.900 0.089 0.000 1.150 168 G CA 1.211 46.391 45.100 0.134 0.000 0.776 168 G HN 0.461 nan 8.290 nan 0.000 0.542 169 D N 1.078 121.525 120.400 0.078 0.000 2.117 169 D HA 0.006 4.648 4.640 0.003 0.000 0.197 169 D C 2.604 178.931 176.300 0.046 0.000 0.987 169 D CA 1.397 55.416 54.000 0.031 0.000 0.829 169 D CB -0.388 40.414 40.800 0.004 0.000 0.961 169 D HN 0.222 nan 8.370 nan 0.000 0.460 170 A N -1.084 121.819 122.820 0.138 0.000 2.121 170 A HA 0.332 4.654 4.320 0.003 0.000 0.218 170 A C 1.928 179.564 177.584 0.086 0.000 1.154 170 A CA 1.579 53.755 52.037 0.233 0.000 0.679 170 A CB -0.372 18.877 19.000 0.414 0.000 0.795 170 A HN 0.589 nan 8.150 nan 0.000 0.458 171 G N -3.107 105.673 108.800 -0.034 0.000 2.227 171 G HA2 -0.078 3.883 3.960 0.003 0.000 0.168 171 G HA3 -0.078 3.883 3.960 0.003 0.000 0.168 171 G C -0.114 174.565 174.900 -0.368 0.000 1.006 171 G CA -0.261 44.702 45.100 -0.228 0.000 0.684 171 G HN 0.273 nan 8.290 nan 0.000 0.489 172 F N 2.712 122.716 119.950 0.090 0.000 2.399 172 F HA 0.656 5.185 4.527 0.003 0.000 0.334 172 F C 1.211 177.051 175.800 0.066 0.000 1.097 172 F CA -0.244 57.801 58.000 0.075 0.000 1.076 172 F CB 1.675 40.727 39.000 0.086 0.000 1.162 172 F HN 0.187 nan 8.300 nan 0.000 0.495 173 S N 1.962 117.790 115.700 0.214 0.000 2.624 173 S HA 0.289 4.761 4.470 0.003 0.000 0.263 173 S C -2.049 172.647 174.600 0.159 0.000 1.287 173 S CA -1.041 57.246 58.200 0.145 0.000 0.990 173 S CB 1.102 64.364 63.200 0.103 0.000 0.950 173 S HN 0.385 nan 8.310 nan 0.000 0.561 174 P HA -0.076 nan 4.420 nan 0.000 0.216 174 P C 0.596 177.971 177.300 0.126 0.000 1.150 174 P CA 1.217 64.390 63.100 0.122 0.000 0.837 174 P CB -0.046 31.712 31.700 0.098 0.000 0.786 175 D N -0.659 119.807 120.400 0.109 0.000 2.117 175 D HA -0.138 4.504 4.640 0.003 0.000 0.198 175 D C 1.847 178.207 176.300 0.101 0.000 0.982 175 D CA 1.096 55.153 54.000 0.095 0.000 0.828 175 D CB -0.488 40.355 40.800 0.071 0.000 0.967 175 D HN 0.310 nan 8.370 nan 0.000 0.464 176 E N 0.026 120.306 120.200 0.132 0.000 2.204 176 E HA -0.085 4.266 4.350 0.003 0.000 0.194 176 E C 2.183 178.824 176.600 0.067 0.000 0.989 176 E CA 0.322 56.810 56.400 0.147 0.000 0.824 176 E CB 0.233 30.114 29.700 0.302 0.000 0.756 176 E HN 0.101 nan 8.360 nan 0.000 0.477 177 V N 0.844 120.806 119.914 0.081 0.000 2.343 177 V HA -0.223 3.898 4.120 0.003 0.000 0.247 177 V C 2.293 178.417 176.094 0.049 0.000 1.051 177 V CA 1.293 63.604 62.300 0.017 0.000 1.036 177 V CB -0.323 31.556 31.823 0.092 0.000 0.654 177 V HN 0.139 nan 8.190 nan 0.000 0.451 178 V N 0.246 120.235 119.914 0.124 0.000 2.427 178 V HA -0.215 3.906 4.120 0.003 0.000 0.248 178 V C 2.239 178.379 176.094 0.077 0.000 1.051 178 V CA 2.019 64.412 62.300 0.155 0.000 1.048 178 V CB -0.699 31.239 31.823 0.191 0.000 0.666 178 V HN 0.545 nan 8.190 nan 0.000 0.456 179 D N -0.059 120.377 120.400 0.060 0.000 2.144 179 D HA -0.115 4.527 4.640 0.003 0.000 0.200 179 D C 1.936 178.333 176.300 0.161 0.000 0.978 179 D CA 0.869 54.924 54.000 0.092 0.000 0.833 179 D CB -0.199 40.647 40.800 0.077 0.000 0.961 179 D HN 0.243 nan 8.370 nan 0.000 0.470 180 L N 0.494 121.736 121.223 0.031 0.000 2.141 180 L HA -0.068 4.274 4.340 0.003 0.000 0.209 180 L C 1.783 178.623 176.870 -0.049 0.000 1.094 180 L CA 0.813 55.633 54.840 -0.034 0.000 0.763 180 L CB -0.498 41.387 42.059 -0.291 0.000 0.908 180 L HN 0.050 nan 8.230 nan 0.000 0.437 181 L N -0.525 120.623 121.223 -0.126 0.000 2.633 181 L HA 0.017 4.359 4.340 0.003 0.000 0.235 181 L C 2.375 179.026 176.870 -0.365 0.000 1.163 181 L CA 1.150 55.801 54.840 -0.316 0.000 0.859 181 L CB -1.701 40.244 42.059 -0.190 0.000 0.973 181 L HN 0.255 nan 8.230 nan 0.000 0.451 182 A N -0.587 122.166 122.820 -0.113 0.000 2.070 182 A HA -0.090 4.232 4.320 0.003 0.000 0.220 182 A C 2.440 179.827 177.584 -0.328 0.000 1.159 182 A CA 1.245 53.142 52.037 -0.233 0.000 0.656 182 A CB -0.385 18.538 19.000 -0.127 0.000 0.800 182 A HN 0.385 nan 8.150 nan 0.000 0.453 183 A N -1.054 121.632 122.820 -0.223 0.000 2.125 183 A HA -0.171 4.151 4.320 0.003 0.000 0.219 183 A C 1.665 179.158 177.584 -0.152 0.000 1.156 183 A CA 1.269 53.234 52.037 -0.121 0.000 0.671 183 A CB -1.006 17.992 19.000 -0.003 0.000 0.794 183 A HN 0.776 nan 8.150 nan 0.000 0.459 184 H N -1.356 117.355 119.070 -0.597 0.000 2.556 184 H HA 0.052 4.610 4.556 0.003 0.000 0.268 184 H C 1.902 176.796 175.328 -0.725 0.000 0.996 184 H CA 0.405 55.981 56.048 -0.787 0.000 1.157 184 H CB 0.287 29.222 29.762 -1.379 0.000 1.355 184 H HN 0.545 nan 8.280 nan 0.000 0.597 185 S N 0.504 115.958 115.700 -0.410 0.000 2.527 185 S HA -0.008 4.463 4.470 0.003 0.000 0.222 185 S C 0.591 175.137 174.600 -0.091 0.000 0.985 185 S CA 0.155 58.230 58.200 -0.209 0.000 0.921 185 S CB 0.153 63.179 63.200 -0.291 0.000 0.772 185 S HN 0.137 nan 8.310 nan 0.000 0.529 186 L N 1.955 123.135 121.223 -0.073 0.000 2.637 186 L HA 0.673 5.014 4.340 0.003 0.000 0.241 186 L C -0.290 176.535 176.870 -0.076 0.000 1.398 186 L CA -0.119 54.700 54.840 -0.036 0.000 0.895 186 L CB 0.298 42.366 42.059 0.014 0.000 1.183 186 L HN 0.195 nan 8.230 nan 0.000 0.497 187 A N 0.130 122.887 122.820 -0.105 0.000 2.594 187 A HA 0.935 5.257 4.320 0.003 0.000 0.295 187 A C -0.586 176.905 177.584 -0.156 0.000 1.071 187 A CA 0.026 51.972 52.037 -0.153 0.000 0.685 187 A CB 1.824 20.664 19.000 -0.267 0.000 1.285 187 A HN 0.320 nan 8.150 nan 0.000 0.405 188 S N -0.040 115.546 115.700 -0.190 0.000 2.705 188 S HA 0.794 5.266 4.470 0.003 0.000 0.280 188 S C -1.019 173.412 174.600 -0.283 0.000 1.174 188 S CA -0.485 57.590 58.200 -0.208 0.000 0.823 188 S CB 1.492 64.568 63.200 -0.206 0.000 1.162 188 S HN 1.668 nan 8.310 nan 0.000 0.487 189 Q N -0.437 119.143 119.800 -0.366 0.000 2.387 189 Q HA 0.740 5.082 4.340 0.003 0.000 0.273 189 Q C -0.412 175.361 176.000 -0.379 0.000 1.089 189 Q CA -0.670 54.882 55.803 -0.420 0.000 0.824 189 Q CB 1.777 30.061 28.738 -0.758 0.000 1.367 189 Q HN 0.746 nan 8.270 nan 0.000 0.443 190 E N 1.038 121.075 120.200 -0.273 0.000 2.444 190 E HA 0.185 4.537 4.350 0.003 0.000 0.209 190 E C 0.725 177.328 176.600 0.004 0.000 0.806 190 E CA 0.468 56.752 56.400 -0.193 0.000 1.240 190 E CB 0.853 30.432 29.700 -0.201 0.000 1.238 190 E HN 0.857 nan 8.360 nan 0.000 0.591 191 G N 0.352 109.142 108.800 -0.016 0.000 3.159 191 G HA2 0.058 4.019 3.960 0.003 0.000 0.232 191 G HA3 0.058 4.019 3.960 0.003 0.000 0.232 191 G C 1.078 176.015 174.900 0.062 0.000 1.116 191 G CA -0.090 45.038 45.100 0.047 0.000 0.767 191 G HN -0.040 nan 8.290 nan 0.000 0.547 192 L N 0.052 121.281 121.223 0.010 0.000 2.202 192 L HA 0.333 4.675 4.340 0.003 0.000 0.205 192 L C 0.721 177.693 176.870 0.171 0.000 1.083 192 L CA 0.768 55.683 54.840 0.125 0.000 0.790 192 L CB -0.187 41.885 42.059 0.022 0.000 0.942 192 L HN 0.280 nan 8.230 nan 0.000 0.452 193 N N -1.698 117.051 118.700 0.083 0.000 2.653 193 N HA 0.073 4.815 4.740 0.003 0.000 0.261 193 N C 0.549 176.123 175.510 0.106 0.000 1.216 193 N CA 0.047 53.185 53.050 0.148 0.000 0.784 193 N CB 0.828 39.478 38.487 0.271 0.000 1.327 193 N HN -0.170 nan 8.380 nan 0.000 0.539 194 S N 0.990 116.757 115.700 0.112 0.000 2.420 194 S HA -0.199 4.272 4.470 0.003 0.000 0.237 194 S C 1.982 176.658 174.600 0.127 0.000 1.023 194 S CA 1.364 59.641 58.200 0.128 0.000 0.991 194 S CB -0.077 63.178 63.200 0.091 0.000 0.792 194 S HN 0.717 nan 8.310 nan 0.000 0.488 195 A N 1.376 124.260 122.820 0.107 0.000 2.067 195 A HA 0.086 4.408 4.320 0.003 0.000 0.219 195 A C 1.286 178.939 177.584 0.114 0.000 1.158 195 A CA 0.751 52.844 52.037 0.094 0.000 0.661 195 A CB -0.613 18.437 19.000 0.084 0.000 0.801 195 A HN 0.667 nan 8.150 nan 0.000 0.452 196 I N -4.292 116.360 120.570 0.136 0.000 2.905 196 I HA 0.451 4.623 4.170 0.003 0.000 0.297 196 I C -0.300 175.902 176.117 0.142 0.000 1.358 196 I CA -0.942 60.441 61.300 0.137 0.000 0.975 196 I CB 0.104 38.190 38.000 0.143 0.000 1.857 196 I HN 0.056 nan 8.210 nan 0.000 0.612 197 F N 4.537 124.487 119.950 0.001 0.000 2.578 197 F HA 0.296 4.824 4.527 0.002 0.000 0.376 197 F C 1.453 177.238 175.800 -0.024 0.000 1.085 197 F CA 0.420 58.406 58.000 -0.022 0.000 1.260 197 F CB 0.281 39.273 39.000 -0.014 0.000 1.095 197 F HN 0.505 nan 8.300 nan 0.000 0.573 198 R N 2.049 122.277 120.500 -0.453 0.000 3.651 198 R HA -0.182 4.160 4.340 0.003 0.000 0.292 198 R C -0.314 175.886 176.300 -0.167 0.000 1.161 198 R CA 0.630 56.477 56.100 -0.421 0.000 0.787 198 R CB -2.255 27.781 30.300 -0.441 0.000 1.249 198 R HN 0.733 nan 8.270 nan 0.000 0.476 199 S N 0.343 115.982 115.700 -0.101 0.000 2.516 199 S HA 0.337 4.808 4.470 0.003 0.000 0.282 199 S C -1.956 172.638 174.600 -0.011 0.000 1.286 199 S CA -1.256 56.945 58.200 0.002 0.000 1.066 199 S CB 1.076 64.332 63.200 0.092 0.000 0.884 199 S HN -0.041 nan 8.310 nan 0.000 0.491 200 P HA 0.164 nan 4.420 nan 0.000 0.269 200 P C 0.262 177.616 177.300 0.089 0.000 1.215 200 P CA -0.533 62.583 63.100 0.028 0.000 0.780 200 P CB 0.407 32.134 31.700 0.045 0.000 0.898 201 L N 0.760 122.023 121.223 0.065 0.000 2.477 201 L HA 0.186 4.528 4.340 0.003 0.000 0.220 201 L C 0.789 177.794 176.870 0.225 0.000 1.106 201 L CA 1.434 56.361 54.840 0.145 0.000 0.851 201 L CB -0.763 41.309 42.059 0.021 0.000 0.994 201 L HN 0.476 nan 8.230 nan 0.000 0.462 202 D N -3.867 116.639 120.400 0.177 0.000 2.610 202 D HA 0.129 4.770 4.640 0.003 0.000 0.271 202 D C 0.644 177.044 176.300 0.165 0.000 1.174 202 D CA 0.119 54.241 54.000 0.203 0.000 0.949 202 D CB 0.652 41.580 40.800 0.212 0.000 1.430 202 D HN -0.142 nan 8.370 nan 0.000 0.467 203 S N -1.475 114.330 115.700 0.176 0.000 2.607 203 S HA 0.059 4.531 4.470 0.003 0.000 0.224 203 S C 0.705 175.334 174.600 0.048 0.000 0.969 203 S CA 0.611 58.876 58.200 0.109 0.000 0.927 203 S CB -1.003 62.235 63.200 0.063 0.000 0.772 203 S HN 0.711 nan 8.310 nan 0.000 0.533 204 T N -0.696 113.885 114.554 0.044 0.000 3.401 204 T HA 0.430 4.782 4.350 0.003 0.000 0.341 204 T C -2.164 172.543 174.700 0.012 0.000 1.674 204 T CA -1.551 60.560 62.100 0.018 0.000 1.600 204 T CB 1.383 70.258 68.868 0.012 0.000 0.974 204 T HN 0.023 nan 8.240 nan 0.000 0.672 205 P HA -0.042 nan 4.420 nan 0.000 0.234 205 P C 0.760 178.052 177.300 -0.014 0.000 1.167 205 P CA 0.724 63.818 63.100 -0.011 0.000 0.763 205 P CB 0.286 31.973 31.700 -0.021 0.000 0.835 206 Q N -0.747 119.048 119.800 -0.008 0.000 2.247 206 Q HA 0.187 4.529 4.340 0.003 0.000 0.211 206 Q C -0.137 175.865 176.000 0.004 0.000 0.861 206 Q CA 0.058 55.855 55.803 -0.010 0.000 0.949 206 Q CB 1.144 29.873 28.738 -0.014 0.000 1.115 206 Q HN 0.094 nan 8.270 nan 0.000 0.507 207 V N 1.254 121.177 119.914 0.015 0.000 2.448 207 V HA 0.233 4.355 4.120 0.003 0.000 0.295 207 V C -0.797 175.333 176.094 0.060 0.000 1.025 207 V CA -0.794 61.525 62.300 0.032 0.000 0.859 207 V CB 1.305 33.136 31.823 0.013 0.000 0.988 207 V HN 0.133 nan 8.190 nan 0.000 0.431 208 F N 6.999 126.905 119.950 -0.073 0.000 2.464 208 F HA 0.504 5.033 4.527 0.003 0.000 0.353 208 F C 0.176 175.935 175.800 -0.068 0.000 1.191 208 F CA -0.474 57.465 58.000 -0.102 0.000 1.147 208 F CB -0.200 38.721 39.000 -0.131 0.000 1.294 208 F HN 0.759 nan 8.300 nan 0.000 0.583 209 D N 1.567 121.758 120.400 -0.347 0.000 2.744 209 D HA 0.183 4.825 4.640 0.003 0.000 0.304 209 D C 0.324 176.468 176.300 -0.259 0.000 1.179 209 D CA -0.670 53.169 54.000 -0.268 0.000 1.024 209 D CB 0.976 41.719 40.800 -0.095 0.000 1.453 209 D HN 0.074 nan 8.370 nan 0.000 0.529 210 T N -0.452 114.034 114.554 -0.114 0.000 3.085 210 T HA -0.064 4.288 4.350 0.003 0.000 0.263 210 T C 1.319 176.065 174.700 0.076 0.000 1.127 210 T CA 0.765 62.873 62.100 0.014 0.000 1.103 210 T CB -0.132 68.720 68.868 -0.028 0.000 0.921 210 T HN 0.240 nan 8.240 nan 0.000 0.510 211 Q N 0.254 120.079 119.800 0.042 0.000 2.234 211 Q HA -0.095 4.246 4.340 0.003 0.000 0.206 211 Q C 1.846 177.902 176.000 0.093 0.000 0.980 211 Q CA 1.083 56.933 55.803 0.079 0.000 0.869 211 Q CB -0.597 28.188 28.738 0.077 0.000 0.912 211 Q HN 0.636 nan 8.270 nan 0.000 0.436 212 F N 0.246 120.140 119.950 -0.094 0.000 2.171 212 F HA -0.242 4.286 4.527 0.002 0.000 0.300 212 F C 1.627 177.357 175.800 -0.117 0.000 1.090 212 F CA 1.198 59.101 58.000 -0.163 0.000 1.293 212 F CB -0.343 38.432 39.000 -0.375 0.000 1.013 212 F HN -0.012 nan 8.300 nan 0.000 0.486 213 Y N 0.065 120.213 120.300 -0.253 0.000 2.263 213 Y HA -0.087 4.465 4.550 0.003 0.000 0.292 213 Y C 2.384 178.285 175.900 0.001 0.000 1.130 213 Y CA 1.477 59.397 58.100 -0.300 0.000 1.179 213 Y CB -0.651 37.590 38.460 -0.365 0.000 0.998 213 Y HN 0.059 nan 8.280 nan 0.000 0.532 214 I N -0.098 120.571 120.570 0.165 0.000 2.163 214 I HA -0.247 3.925 4.170 0.003 0.000 0.240 214 I C 1.964 178.145 176.117 0.105 0.000 1.081 214 I CA 1.561 62.974 61.300 0.189 0.000 1.353 214 I CB -0.314 37.788 38.000 0.170 0.000 1.054 214 I HN 0.201 nan 8.210 nan 0.000 0.407 215 E N 0.215 120.441 120.200 0.044 0.000 2.208 215 E HA -0.152 4.200 4.350 0.003 0.000 0.193 215 E C 2.002 178.534 176.600 -0.112 0.000 0.988 215 E CA 1.662 58.050 56.400 -0.020 0.000 0.828 215 E CB -0.081 29.645 29.700 0.043 0.000 0.763 215 E HN 0.584 nan 8.360 nan 0.000 0.478 216 T N -0.476 113.991 114.554 -0.145 0.000 3.035 216 T HA -0.042 4.310 4.350 0.003 0.000 0.268 216 T C 1.617 176.235 174.700 -0.137 0.000 1.109 216 T CA 0.297 62.299 62.100 -0.162 0.000 1.119 216 T CB 0.066 68.804 68.868 -0.216 0.000 0.900 216 T HN -0.024 nan 8.240 nan 0.000 0.503 217 L N -0.176 121.011 121.223 -0.061 0.000 2.509 217 L HA 0.441 4.782 4.340 0.003 0.000 0.222 217 L C 0.497 177.297 176.870 -0.115 0.000 1.123 217 L CA 0.145 54.943 54.840 -0.071 0.000 0.856 217 L CB -0.809 41.288 42.059 0.064 0.000 0.985 217 L HN 0.249 nan 8.230 nan 0.000 0.456 218 L N 0.262 121.412 121.223 -0.121 0.000 2.452 218 L HA 0.076 4.418 4.340 0.003 0.000 0.267 218 L C 0.650 177.427 176.870 -0.155 0.000 1.188 218 L CA 0.225 54.981 54.840 -0.141 0.000 0.821 218 L CB 0.146 42.114 42.059 -0.152 0.000 1.102 218 L HN 0.102 nan 8.230 nan 0.000 0.470 219 K N 1.753 122.071 120.400 -0.137 0.000 2.451 219 K HA 0.208 4.530 4.320 0.003 0.000 0.280 219 K C 0.368 176.883 176.600 -0.141 0.000 1.020 219 K CA 0.014 56.225 56.287 -0.127 0.000 1.008 219 K CB 0.105 32.544 32.500 -0.101 0.000 0.917 219 K HN 0.833 nan 8.250 nan 0.000 0.478 220 G N 1.767 110.483 108.800 -0.140 0.000 2.335 220 G HA2 0.039 4.000 3.960 0.003 0.000 0.268 220 G HA3 0.039 4.000 3.960 0.003 0.000 0.268 220 G C 0.335 175.166 174.900 -0.115 0.000 1.228 220 G CA -0.188 44.825 45.100 -0.146 0.000 0.968 220 G HN 0.604 nan 8.290 nan 0.000 0.459 221 T N 1.102 115.588 114.554 -0.112 0.000 2.964 221 T HA 0.193 4.544 4.350 0.003 0.000 0.250 221 T C 0.894 175.559 174.700 -0.059 0.000 0.982 221 T CA 0.633 62.687 62.100 -0.076 0.000 0.959 221 T CB 0.388 69.215 68.868 -0.068 0.000 1.141 221 T HN 0.461 nan 8.240 nan 0.000 0.494 222 T N 2.111 116.623 114.554 -0.070 0.000 2.841 222 T HA 0.444 4.795 4.350 0.003 0.000 0.283 222 T C -0.925 173.744 174.700 -0.052 0.000 1.000 222 T CA -0.509 61.565 62.100 -0.043 0.000 0.977 222 T CB 2.378 71.235 68.868 -0.018 0.000 0.979 222 T HN 0.070 nan 8.240 nan 0.000 0.446 223 Q N 4.149 123.930 119.800 -0.031 0.000 2.349 223 Q HA 0.251 4.593 4.340 0.003 0.000 0.254 223 Q C -1.458 174.541 176.000 -0.001 0.000 0.980 223 Q CA -2.129 53.655 55.803 -0.030 0.000 0.924 223 Q CB 1.036 29.763 28.738 -0.019 0.000 1.209 223 Q HN 0.339 nan 8.270 nan 0.000 0.445 224 P HA 0.058 nan 4.420 nan 0.000 0.227 224 P C 0.172 177.513 177.300 0.069 0.000 1.161 224 P CA 0.441 63.573 63.100 0.052 0.000 0.788 224 P CB 0.527 32.273 31.700 0.078 0.000 0.822 225 G N 0.133 108.974 108.800 0.068 0.000 3.042 225 G HA2 0.450 4.412 3.960 0.003 0.000 0.278 225 G HA3 0.450 4.412 3.960 0.003 0.000 0.278 225 G C -2.087 172.847 174.900 0.055 0.000 1.371 225 G CA -1.194 43.951 45.100 0.075 0.000 1.009 225 G HN -0.241 nan 8.290 nan 0.000 0.523 226 P HA -0.008 nan 4.420 nan 0.000 0.215 226 P C 0.819 178.142 177.300 0.039 0.000 1.153 226 P CA 1.503 64.629 63.100 0.042 0.000 0.853 226 P CB 0.138 31.863 31.700 0.042 0.000 0.788 227 S N -2.299 113.431 115.700 0.049 0.000 2.806 227 S HA 0.554 5.026 4.470 0.003 0.000 0.306 227 S C -0.863 173.769 174.600 0.054 0.000 1.167 227 S CA -0.961 57.266 58.200 0.046 0.000 0.847 227 S CB 0.676 63.906 63.200 0.050 0.000 1.216 227 S HN -0.254 nan 8.310 nan 0.000 0.532 228 L N 1.368 122.619 121.223 0.047 0.000 2.343 228 L HA 0.698 5.039 4.340 0.003 0.000 0.275 228 L C 0.975 177.901 176.870 0.092 0.000 1.056 228 L CA 0.197 55.063 54.840 0.044 0.000 0.804 228 L CB 0.973 43.034 42.059 0.005 0.000 1.203 228 L HN 1.118 nan 8.230 nan 0.000 0.440 229 G N 1.257 110.141 108.800 0.141 0.000 2.671 229 G HA2 0.295 4.256 3.960 0.003 0.000 0.275 229 G HA3 0.295 4.256 3.960 0.003 0.000 0.275 229 G C -0.915 174.124 174.900 0.233 0.000 1.368 229 G CA -0.471 44.758 45.100 0.216 0.000 1.044 229 G HN 0.324 nan 8.290 nan 0.000 0.543 230 F N 1.219 121.253 119.950 0.140 0.000 2.543 230 F HA 0.383 4.911 4.527 0.002 0.000 0.375 230 F C 1.130 177.025 175.800 0.159 0.000 1.075 230 F CA 0.060 58.132 58.000 0.120 0.000 1.225 230 F CB 0.439 39.500 39.000 0.103 0.000 1.099 230 F HN 1.120 nan 8.300 nan 0.000 0.561 231 A N 3.621 126.048 122.820 -0.654 0.000 2.832 231 A HA -0.306 4.015 4.320 0.003 0.000 0.280 231 A C 0.551 178.017 177.584 -0.196 0.000 1.464 231 A CA 1.184 52.913 52.037 -0.513 0.000 0.804 231 A CB -2.459 16.114 19.000 -0.711 0.000 1.020 231 A HN 0.851 nan 8.150 nan 0.000 0.563 232 E N 0.144 120.259 120.200 -0.143 0.000 2.249 232 E HA 0.466 4.817 4.350 0.003 0.000 0.280 232 E C 0.051 176.483 176.600 -0.281 0.000 1.016 232 E CA -0.615 55.605 56.400 -0.300 0.000 0.830 232 E CB 0.542 30.097 29.700 -0.241 0.000 1.081 232 E HN 0.437 nan 8.360 nan 0.000 0.395 233 E N 2.417 122.405 120.200 -0.353 0.000 2.299 233 E HA 0.267 4.618 4.350 0.003 0.000 0.260 233 E C -0.653 175.795 176.600 -0.253 0.000 0.944 233 E CA -1.008 55.245 56.400 -0.245 0.000 0.815 233 E CB 1.128 30.703 29.700 -0.208 0.000 1.252 233 E HN 0.399 nan 8.360 nan 0.000 0.418 234 L N 1.317 122.431 121.223 -0.182 0.000 2.456 234 L HA 0.070 4.412 4.340 0.003 0.000 0.272 234 L C 0.743 177.500 176.870 -0.187 0.000 1.189 234 L CA 0.608 55.352 54.840 -0.161 0.000 0.846 234 L CB 0.351 42.338 42.059 -0.120 0.000 1.111 234 L HN 0.561 nan 8.230 nan 0.000 0.475 235 S N 4.486 120.073 115.700 -0.187 0.000 2.766 235 S HA 0.665 5.137 4.470 0.003 0.000 0.307 235 S C -2.113 172.327 174.600 -0.267 0.000 1.121 235 S CA -1.020 57.044 58.200 -0.226 0.000 0.980 235 S CB 1.771 64.851 63.200 -0.200 0.000 1.159 235 S HN 0.542 nan 8.310 nan 0.000 0.546 236 P HA 0.259 nan 4.420 nan 0.000 0.245 236 P C -0.602 176.428 177.300 -0.451 0.000 1.203 236 P CA 0.371 63.154 63.100 -0.528 0.000 0.792 236 P CB -0.369 30.879 31.700 -0.753 0.000 0.997 237 F N -3.616 116.327 119.950 -0.011 0.000 2.703 237 F HA 0.546 5.074 4.527 0.002 0.000 0.308 237 F C -3.102 172.702 175.800 0.006 0.000 1.126 237 F CA -3.473 54.525 58.000 -0.003 0.000 0.959 237 F CB -0.593 38.408 39.000 0.002 0.000 1.297 237 F HN -0.441 nan 8.300 nan 0.000 0.441 238 P HA 0.199 nan 4.420 nan 0.000 0.263 238 P C 0.850 178.250 177.300 0.167 0.000 1.168 238 P CA 2.420 65.608 63.100 0.147 0.000 0.759 238 P CB 0.460 32.222 31.700 0.104 0.000 0.782 239 G N 1.691 110.571 108.800 0.133 0.000 2.253 239 G HA2 -0.283 3.679 3.960 0.003 0.000 0.251 239 G HA3 -0.283 3.679 3.960 0.003 0.000 0.251 239 G C 0.199 175.196 174.900 0.162 0.000 0.998 239 G CA 0.169 45.349 45.100 0.133 0.000 0.621 239 G HN 0.636 nan 8.290 nan 0.000 0.524 240 E N -0.144 120.168 120.200 0.188 0.000 2.249 240 E HA 0.617 4.969 4.350 0.003 0.000 0.280 240 E C -0.786 175.898 176.600 0.141 0.000 1.016 240 E CA -1.069 55.436 56.400 0.175 0.000 0.830 240 E CB 0.494 30.293 29.700 0.166 0.000 1.081 240 E HN 0.208 nan 8.360 nan 0.000 0.395 241 F N 3.849 123.809 119.950 0.017 0.000 2.422 241 F HA 0.433 4.962 4.527 0.002 0.000 0.333 241 F C -0.429 175.369 175.800 -0.005 0.000 1.095 241 F CA -0.735 57.265 58.000 -0.000 0.000 1.038 241 F CB 1.091 40.089 39.000 -0.004 0.000 1.156 241 F HN 0.376 nan 8.300 nan 0.000 0.483 242 R N 8.035 128.253 120.500 -0.470 0.000 2.439 242 R HA 0.465 4.806 4.340 0.003 0.000 0.310 242 R C -1.005 175.055 176.300 -0.400 0.000 0.955 242 R CA -0.863 55.085 56.100 -0.254 0.000 0.853 242 R CB 1.230 31.392 30.300 -0.230 0.000 1.171 242 R HN 0.902 nan 8.270 nan 0.000 0.449 243 M N 2.615 122.217 119.600 0.004 0.000 2.314 243 M HA 0.360 4.842 4.480 0.003 0.000 0.342 243 M C 0.888 177.187 176.300 -0.001 0.000 1.171 243 M CA -0.448 54.896 55.300 0.073 0.000 1.098 243 M CB 1.899 34.687 32.600 0.312 0.000 1.559 243 M HN 0.611 nan 8.290 nan 0.000 0.459 244 R N 1.367 121.833 120.500 -0.058 0.000 2.096 244 R HA -0.148 4.193 4.340 0.003 0.000 0.240 244 R C 2.091 178.371 176.300 -0.033 0.000 1.139 244 R CA 2.681 58.736 56.100 -0.076 0.000 0.952 244 R CB -0.276 29.956 30.300 -0.113 0.000 0.854 244 R HN 1.041 nan 8.270 nan 0.000 0.436 245 S N 0.290 116.004 115.700 0.024 0.000 2.382 245 S HA -0.146 4.325 4.470 0.003 0.000 0.228 245 S C 1.404 176.039 174.600 0.058 0.000 1.027 245 S CA 1.456 59.687 58.200 0.052 0.000 0.991 245 S CB -0.286 62.981 63.200 0.112 0.000 0.823 245 S HN 0.327 nan 8.310 nan 0.000 0.469 246 D N 2.384 122.866 120.400 0.137 0.000 2.117 246 D HA 0.115 4.757 4.640 0.003 0.000 0.198 246 D C 2.323 178.546 176.300 -0.129 0.000 0.982 246 D CA 1.430 55.543 54.000 0.188 0.000 0.828 246 D CB -0.731 40.347 40.800 0.465 0.000 0.967 246 D HN 0.529 nan 8.370 nan 0.000 0.464 247 A N 0.475 123.224 122.820 -0.118 0.000 1.902 247 A HA -0.134 4.187 4.320 0.003 0.000 0.217 247 A C 2.117 179.547 177.584 -0.257 0.000 1.181 247 A CA 0.958 52.871 52.037 -0.207 0.000 0.623 247 A CB -0.594 18.313 19.000 -0.155 0.000 0.818 247 A HN 0.139 nan 8.150 nan 0.000 0.443 248 L N -0.567 120.543 121.223 -0.187 0.000 2.027 248 L HA -0.039 4.303 4.340 0.003 0.000 0.206 248 L C 2.439 179.174 176.870 -0.224 0.000 1.074 248 L CA 1.434 56.174 54.840 -0.166 0.000 0.745 248 L CB -0.826 41.176 42.059 -0.095 0.000 0.898 248 L HN 0.362 nan 8.230 nan 0.000 0.433 249 L N -1.143 119.925 121.223 -0.259 0.000 2.191 249 L HA -0.174 4.168 4.340 0.003 0.000 0.212 249 L C 2.501 178.989 176.870 -0.637 0.000 1.103 249 L CA 1.025 55.692 54.840 -0.290 0.000 0.769 249 L CB -0.653 41.343 42.059 -0.105 0.000 0.908 249 L HN 0.264 nan 8.230 nan 0.000 0.438 250 A N -0.066 122.076 122.820 -1.131 0.000 2.014 250 A HA -0.122 4.199 4.320 0.003 0.000 0.218 250 A C 2.310 179.552 177.584 -0.570 0.000 1.163 250 A CA 1.181 52.363 52.037 -1.425 0.000 0.652 250 A CB -0.258 17.878 19.000 -1.440 0.000 0.808 250 A HN 0.355 nan 8.150 nan 0.000 0.449 251 R N -0.540 119.732 120.500 -0.379 0.000 2.290 251 R HA 0.100 4.441 4.340 0.003 0.000 0.197 251 R C 0.024 176.244 176.300 -0.132 0.000 0.913 251 R CA -0.015 55.960 56.100 -0.208 0.000 1.040 251 R CB 0.211 30.402 30.300 -0.181 0.000 0.992 251 R HN 0.467 nan 8.270 nan 0.000 0.500 252 D N 0.523 120.848 120.400 -0.125 0.000 2.382 252 D HA -0.031 4.610 4.640 0.003 0.000 0.245 252 D C 0.870 177.151 176.300 -0.031 0.000 1.120 252 D CA 0.137 54.099 54.000 -0.064 0.000 0.890 252 D CB 1.347 42.117 40.800 -0.050 0.000 1.201 252 D HN 0.095 nan 8.370 nan 0.000 0.433 253 S N 3.793 119.485 115.700 -0.015 0.000 2.447 253 S HA -0.141 4.330 4.470 0.003 0.000 0.233 253 S C 1.590 176.202 174.600 0.019 0.000 1.006 253 S CA 0.570 58.771 58.200 0.002 0.000 0.957 253 S CB -0.023 63.178 63.200 0.002 0.000 0.773 253 S HN 0.525 nan 8.310 nan 0.000 0.507 254 R N 1.043 121.556 120.500 0.022 0.000 2.235 254 R HA 0.039 4.381 4.340 0.003 0.000 0.213 254 R C 1.648 177.984 176.300 0.061 0.000 1.059 254 R CA 1.510 57.633 56.100 0.039 0.000 0.997 254 R CB -0.252 30.071 30.300 0.039 0.000 0.884 254 R HN 0.778 nan 8.270 nan 0.000 0.462 255 T N -4.784 109.811 114.554 0.067 0.000 3.041 255 T HA 0.318 4.670 4.350 0.003 0.000 0.276 255 T C 1.674 176.465 174.700 0.151 0.000 0.948 255 T CA 0.182 62.357 62.100 0.125 0.000 0.885 255 T CB 0.654 69.617 68.868 0.159 0.000 1.175 255 T HN 0.079 nan 8.240 nan 0.000 0.529 256 A N 1.029 123.896 122.820 0.079 0.000 1.933 256 A HA -0.018 4.303 4.320 0.003 0.000 0.218 256 A C 2.438 180.100 177.584 0.130 0.000 1.175 256 A CA 1.556 53.641 52.037 0.081 0.000 0.628 256 A CB -1.378 17.633 19.000 0.019 0.000 0.814 256 A HN 0.678 nan 8.150 nan 0.000 0.444 257 c N -1.555 117.102 118.600 0.094 0.000 2.457 257 c HA 0.034 4.606 4.570 0.003 0.000 0.278 257 c C 2.749 176.882 174.090 0.072 0.000 1.309 257 c CA 1.162 57.536 56.329 0.075 0.000 1.735 257 c CB -1.103 41.435 42.510 0.046 0.000 1.992 257 c HN 0.716 nan 8.230 nan 0.000 0.493 258 R N 0.367 120.918 120.500 0.086 0.000 2.075 258 R HA -0.108 4.234 4.340 0.003 0.000 0.232 258 R C 2.174 178.498 176.300 0.040 0.000 1.126 258 R CA 1.448 57.575 56.100 0.045 0.000 0.963 258 R CB -0.869 29.470 30.300 0.066 0.000 0.858 258 R HN 0.721 nan 8.270 nan 0.000 0.435 259 W N 1.371 122.647 121.300 -0.041 0.000 2.338 259 W HA -0.209 4.453 4.660 0.003 0.000 0.304 259 W C 1.715 178.182 176.519 -0.087 0.000 1.212 259 W CA 1.977 59.301 57.345 -0.035 0.000 1.264 259 W CB -0.299 29.205 29.460 0.074 0.000 1.142 259 W HN 0.374 nan 8.180 nan 0.000 0.512 260 Q N 0.230 120.158 119.800 0.214 0.000 2.172 260 Q HA -0.168 4.174 4.340 0.003 0.000 0.200 260 Q C 2.331 178.273 176.000 -0.097 0.000 0.964 260 Q CA 2.188 58.048 55.803 0.096 0.000 0.855 260 Q CB -0.244 28.561 28.738 0.112 0.000 0.918 260 Q HN 0.173 nan 8.270 nan 0.000 0.444 261 S N -0.701 114.931 115.700 -0.113 0.000 2.515 261 S HA -0.022 4.450 4.470 0.003 0.000 0.231 261 S C 1.614 176.069 174.600 -0.242 0.000 0.987 261 S CA 0.379 58.483 58.200 -0.161 0.000 0.936 261 S CB 0.053 63.185 63.200 -0.113 0.000 0.766 261 S HN 0.312 nan 8.310 nan 0.000 0.528 262 M N 2.556 121.926 119.600 -0.383 0.000 2.561 262 M HA 0.098 4.579 4.480 0.003 0.000 0.238 262 M C 1.962 177.997 176.300 -0.442 0.000 1.131 262 M CA 1.070 56.011 55.300 -0.598 0.000 1.046 262 M CB -1.074 30.693 32.600 -1.389 0.000 1.532 262 M HN 0.712 nan 8.290 nan 0.000 0.497 263 T N -2.657 111.740 114.554 -0.262 0.000 3.014 263 T HA 0.011 4.363 4.350 0.003 0.000 0.263 263 T C 1.648 176.277 174.700 -0.118 0.000 1.078 263 T CA 1.222 63.248 62.100 -0.123 0.000 1.135 263 T CB -0.205 68.618 68.868 -0.075 0.000 0.895 263 T HN 0.364 nan 8.240 nan 0.000 0.480 264 S N -0.103 115.503 115.700 -0.157 0.000 2.523 264 S HA 0.386 4.858 4.470 0.003 0.000 0.217 264 S C 0.656 175.203 174.600 -0.088 0.000 0.996 264 S CA -0.430 57.700 58.200 -0.117 0.000 0.921 264 S CB 0.208 63.322 63.200 -0.144 0.000 0.829 264 S HN 0.367 nan 8.310 nan 0.000 0.495 265 S N 1.174 116.816 115.700 -0.097 0.000 2.756 265 S HA 0.434 4.906 4.470 0.003 0.000 0.303 265 S C 0.224 174.781 174.600 -0.072 0.000 1.135 265 S CA -0.740 57.416 58.200 -0.072 0.000 1.066 265 S CB 0.709 63.868 63.200 -0.068 0.000 1.008 265 S HN 0.208 nan 8.310 nan 0.000 0.482 266 N N 3.272 121.940 118.700 -0.053 0.000 2.309 266 N HA -0.084 4.658 4.740 0.003 0.000 0.182 266 N C 1.476 176.978 175.510 -0.013 0.000 1.018 266 N CA 0.824 53.843 53.050 -0.050 0.000 0.876 266 N CB 0.015 38.482 38.487 -0.032 0.000 0.972 266 N HN 0.832 nan 8.380 nan 0.000 0.434 267 E N 0.590 120.787 120.200 -0.006 0.000 2.072 267 E HA -0.069 4.282 4.350 0.003 0.000 0.190 267 E C 1.721 178.329 176.600 0.013 0.000 0.982 267 E CA 0.623 57.032 56.400 0.014 0.000 0.803 267 E CB 0.295 29.997 29.700 0.004 0.000 0.755 267 E HN -0.012 nan 8.360 nan 0.000 0.453 268 V N 1.473 121.377 119.914 -0.016 0.000 2.323 268 V HA -0.259 3.862 4.120 0.003 0.000 0.244 268 V C 2.483 178.567 176.094 -0.017 0.000 1.041 268 V CA 1.861 64.148 62.300 -0.023 0.000 1.025 268 V CB -0.453 31.337 31.823 -0.055 0.000 0.656 268 V HN 0.432 nan 8.190 nan 0.000 0.451 269 M N 0.621 120.193 119.600 -0.047 0.000 2.082 269 M HA -0.166 4.316 4.480 0.003 0.000 0.258 269 M C 2.044 178.408 176.300 0.108 0.000 1.069 269 M CA 2.570 57.845 55.300 -0.041 0.000 1.102 269 M CB -0.672 31.852 32.600 -0.126 0.000 1.336 269 M HN 0.403 nan 8.290 nan 0.000 0.404 270 G N -0.169 108.730 108.800 0.165 0.000 2.422 270 G HA2 -0.269 3.693 3.960 0.003 0.000 0.218 270 G HA3 -0.269 3.693 3.960 0.003 0.000 0.218 270 G C 1.363 176.402 174.900 0.232 0.000 1.146 270 G CA 0.813 46.110 45.100 0.328 0.000 0.769 270 G HN 0.610 nan 8.290 nan 0.000 0.547 271 Q N 0.799 120.675 119.800 0.127 0.000 2.084 271 Q HA -0.090 4.251 4.340 0.003 0.000 0.202 271 Q C 2.604 178.654 176.000 0.083 0.000 0.978 271 Q CA 1.089 56.942 55.803 0.082 0.000 0.844 271 Q CB -0.309 28.455 28.738 0.044 0.000 0.898 271 Q HN 0.473 nan 8.270 nan 0.000 0.426 272 R N -0.732 119.822 120.500 0.091 0.000 2.075 272 R HA -0.154 4.188 4.340 0.003 0.000 0.232 272 R C 2.357 178.728 176.300 0.118 0.000 1.126 272 R CA 1.437 57.585 56.100 0.079 0.000 0.963 272 R CB -0.652 29.678 30.300 0.049 0.000 0.858 272 R HN 0.325 nan 8.270 nan 0.000 0.435 273 Y N 2.000 122.342 120.300 0.069 0.000 2.145 273 Y HA -0.228 4.323 4.550 0.003 0.000 0.286 273 Y C 2.589 178.515 175.900 0.044 0.000 1.145 273 Y CA 1.600 59.753 58.100 0.089 0.000 1.148 273 Y CB -0.220 38.381 38.460 0.234 0.000 0.981 273 Y HN -0.118 nan 8.280 nan 0.000 0.507 274 R N 0.176 120.677 120.500 0.001 0.000 2.096 274 R HA -0.170 4.171 4.340 0.003 0.000 0.235 274 R C 2.255 178.487 176.300 -0.112 0.000 1.127 274 R CA 1.338 57.378 56.100 -0.100 0.000 0.968 274 R CB -0.512 29.792 30.300 0.008 0.000 0.861 274 R HN 0.452 nan 8.270 nan 0.000 0.440 275 A N 0.483 123.274 122.820 -0.049 0.000 1.897 275 A HA -0.002 4.320 4.320 0.003 0.000 0.215 275 A C 2.295 179.865 177.584 -0.023 0.000 1.181 275 A CA 1.389 53.412 52.037 -0.024 0.000 0.620 275 A CB -0.575 18.429 19.000 0.007 0.000 0.821 275 A HN 0.513 nan 8.150 nan 0.000 0.443 276 A N -1.032 121.764 122.820 -0.040 0.000 1.929 276 A HA -0.021 4.300 4.320 0.003 0.000 0.216 276 A C 2.138 179.703 177.584 -0.032 0.000 1.176 276 A CA 1.671 53.720 52.037 0.020 0.000 0.628 276 A CB -0.426 18.570 19.000 -0.006 0.000 0.816 276 A HN 0.401 nan 8.150 nan 0.000 0.444 277 M N -0.324 119.136 119.600 -0.232 0.000 2.175 277 M HA -0.084 4.398 4.480 0.003 0.000 0.264 277 M C 2.464 178.710 176.300 -0.090 0.000 1.063 277 M CA 1.496 56.656 55.300 -0.234 0.000 1.119 277 M CB -1.380 30.959 32.600 -0.436 0.000 1.377 277 M HN 0.488 nan 8.290 nan 0.000 0.415 278 A N 0.081 122.857 122.820 -0.074 0.000 1.972 278 A HA -0.196 4.126 4.320 0.003 0.000 0.219 278 A C 2.309 179.891 177.584 -0.002 0.000 1.169 278 A CA 1.907 53.920 52.037 -0.039 0.000 0.635 278 A CB -0.585 18.391 19.000 -0.040 0.000 0.810 278 A HN 0.520 nan 8.150 nan 0.000 0.446 279 K N -0.874 119.549 120.400 0.037 0.000 2.062 279 K HA -0.020 4.302 4.320 0.003 0.000 0.205 279 K C 2.061 178.731 176.600 0.117 0.000 1.051 279 K CA 1.427 57.747 56.287 0.056 0.000 0.941 279 K CB -0.235 32.315 32.500 0.083 0.000 0.719 279 K HN 0.453 nan 8.250 nan 0.000 0.440 280 M N 1.113 120.858 119.600 0.242 0.000 2.296 280 M HA -0.120 4.362 4.480 0.003 0.000 0.265 280 M C 1.623 178.013 176.300 0.148 0.000 1.064 280 M CA 1.760 57.248 55.300 0.313 0.000 1.109 280 M CB 0.017 32.775 32.600 0.262 0.000 1.396 280 M HN 0.247 nan 8.290 nan 0.000 0.430 281 S N -0.581 115.161 115.700 0.070 0.000 2.522 281 S HA -0.016 4.456 4.470 0.003 0.000 0.227 281 S C 1.155 175.767 174.600 0.019 0.000 0.986 281 S CA 0.593 58.814 58.200 0.035 0.000 0.929 281 S CB -0.701 62.497 63.200 -0.004 0.000 0.769 281 S HN 0.524 nan 8.310 nan 0.000 0.529 282 V N -1.714 118.216 119.914 0.027 0.000 3.214 282 V HA 0.505 4.627 4.120 0.003 0.000 0.330 282 V C 0.079 176.196 176.094 0.038 0.000 1.403 282 V CA -0.784 61.553 62.300 0.061 0.000 1.143 282 V CB -0.727 31.109 31.823 0.022 0.000 1.098 282 V HN 0.220 nan 8.190 nan 0.000 0.463 283 L N 3.448 124.633 121.223 -0.064 0.000 2.534 283 L HA 0.593 4.934 4.340 0.003 0.000 0.271 283 L C 1.454 178.017 176.870 -0.511 0.000 1.178 283 L CA 1.834 56.423 54.840 -0.418 0.000 0.907 283 L CB -0.003 41.854 42.059 -0.337 0.000 1.164 283 L HN 0.658 nan 8.230 nan 0.000 0.482 284 G N 2.378 110.660 108.800 -0.862 0.000 2.175 284 G HA2 -0.259 3.703 3.960 0.003 0.000 0.244 284 G HA3 -0.259 3.703 3.960 0.003 0.000 0.244 284 G C 0.033 174.437 174.900 -0.825 0.000 0.982 284 G CA -0.106 44.596 45.100 -0.664 0.000 0.641 284 G HN 0.405 nan 8.290 nan 0.000 0.527 285 F N -0.165 119.698 119.950 -0.144 0.000 2.629 285 F HA 0.632 5.160 4.527 0.003 0.000 0.316 285 F C -0.410 175.350 175.800 -0.067 0.000 1.081 285 F CA -1.041 56.917 58.000 -0.070 0.000 0.954 285 F CB 1.741 40.704 39.000 -0.062 0.000 1.337 285 F HN -0.054 nan 8.300 nan 0.000 0.474 286 D N 0.701 121.186 120.400 0.141 0.000 2.373 286 D HA 0.237 4.879 4.640 0.003 0.000 0.227 286 D C 0.964 177.305 176.300 0.068 0.000 1.091 286 D CA -0.591 53.449 54.000 0.065 0.000 0.840 286 D CB 0.972 41.798 40.800 0.043 0.000 1.060 286 D HN 0.611 nan 8.370 nan 0.000 0.502 287 R N 3.076 123.594 120.500 0.030 0.000 2.193 287 R HA -0.086 4.255 4.340 0.003 0.000 0.229 287 R C 0.395 176.687 176.300 -0.014 0.000 1.110 287 R CA 0.743 56.841 56.100 -0.003 0.000 0.988 287 R CB -0.270 30.016 30.300 -0.025 0.000 0.871 287 R HN 0.221 nan 8.270 nan 0.000 0.458 288 N N 1.119 119.817 118.700 -0.003 0.000 2.515 288 N HA -0.008 4.734 4.740 0.003 0.000 0.185 288 N C 1.056 176.564 175.510 -0.003 0.000 1.109 288 N CA 1.087 54.132 53.050 -0.008 0.000 0.903 288 N CB 0.446 38.931 38.487 -0.004 0.000 0.969 288 N HN 0.433 nan 8.380 nan 0.000 0.450 289 A N 0.112 122.939 122.820 0.011 0.000 2.275 289 A HA 0.246 4.568 4.320 0.003 0.000 0.212 289 A C 0.823 178.405 177.584 -0.004 0.000 1.201 289 A CA -0.053 51.995 52.037 0.017 0.000 0.843 289 A CB 0.116 19.147 19.000 0.051 0.000 0.873 289 A HN 0.085 nan 8.150 nan 0.000 0.492 290 L N -0.557 120.645 121.223 -0.035 0.000 2.358 290 L HA 0.430 4.772 4.340 0.003 0.000 0.268 290 L C -0.101 176.707 176.870 -0.103 0.000 1.032 290 L CA -0.629 54.158 54.840 -0.089 0.000 0.805 290 L CB 1.661 43.635 42.059 -0.142 0.000 1.253 290 L HN -0.069 nan 8.230 nan 0.000 0.452 291 T N -0.246 114.227 114.554 -0.136 0.000 2.824 291 T HA 0.151 4.503 4.350 0.003 0.000 0.280 291 T C -0.592 173.988 174.700 -0.200 0.000 0.995 291 T CA -0.402 61.624 62.100 -0.123 0.000 1.009 291 T CB 1.270 70.090 68.868 -0.079 0.000 0.955 291 T HN 0.401 nan 8.240 nan 0.000 0.452 292 D N 1.592 121.901 120.400 -0.152 0.000 2.325 292 D HA 0.175 4.817 4.640 0.003 0.000 0.251 292 D C -0.302 175.913 176.300 -0.142 0.000 1.196 292 D CA -0.508 53.390 54.000 -0.170 0.000 0.866 292 D CB 0.497 41.238 40.800 -0.098 0.000 1.101 292 D HN 0.500 nan 8.370 nan 0.000 0.476 293 c N 3.106 121.581 118.600 -0.208 0.000 2.660 293 c HA 0.176 4.748 4.570 0.003 0.000 0.265 293 c C 1.934 176.063 174.090 0.066 0.000 1.573 293 c CA -0.428 55.860 56.329 -0.068 0.000 1.751 293 c CB -1.079 41.373 42.510 -0.097 0.000 3.033 293 c HN 0.582 nan 8.230 nan 0.000 0.511 294 S N 1.870 117.586 115.700 0.026 0.000 2.419 294 S HA -0.171 4.300 4.470 0.003 0.000 0.233 294 S C 1.501 176.144 174.600 0.071 0.000 1.016 294 S CA 2.001 60.242 58.200 0.070 0.000 0.974 294 S CB -0.249 62.964 63.200 0.022 0.000 0.786 294 S HN 0.925 nan 8.310 nan 0.000 0.492 295 D N 1.023 121.466 120.400 0.071 0.000 2.350 295 D HA -0.052 4.590 4.640 0.003 0.000 0.216 295 D C 1.360 177.734 176.300 0.124 0.000 0.968 295 D CA 0.313 54.369 54.000 0.093 0.000 0.894 295 D CB -0.333 40.534 40.800 0.111 0.000 0.909 295 D HN 0.260 nan 8.370 nan 0.000 0.520 296 V N 0.601 120.560 119.914 0.076 0.000 2.667 296 V HA -0.053 4.069 4.120 0.003 0.000 0.252 296 V C 1.076 177.203 176.094 0.055 0.000 1.065 296 V CA 0.490 62.782 62.300 -0.013 0.000 1.083 296 V CB -0.477 31.207 31.823 -0.230 0.000 0.692 296 V HN 0.289 nan 8.190 nan 0.000 0.468 297 I N 3.311 123.897 120.570 0.025 0.000 2.471 297 I HA 0.216 4.388 4.170 0.003 0.000 0.286 297 I C -1.757 174.349 176.117 -0.019 0.000 1.079 297 I CA -2.413 58.854 61.300 -0.055 0.000 1.398 297 I CB 0.344 38.292 38.000 -0.086 0.000 1.403 297 I HN 0.180 nan 8.210 nan 0.000 0.530 298 P HA 0.214 nan 4.420 nan 0.000 0.276 298 P C -0.407 176.874 177.300 -0.031 0.000 1.252 298 P CA -0.479 62.616 63.100 -0.008 0.000 0.802 298 P CB 0.827 32.528 31.700 0.001 0.000 1.035 299 S N -0.272 115.419 115.700 -0.015 0.000 2.580 299 S HA 0.469 4.941 4.470 0.003 0.000 0.274 299 S C 0.456 175.035 174.600 -0.034 0.000 1.329 299 S CA -0.411 57.776 58.200 -0.021 0.000 1.036 299 S CB 0.412 63.608 63.200 -0.007 0.000 0.919 299 S HN 0.672 nan 8.310 nan 0.000 0.515 300 A N 1.829 124.625 122.820 -0.040 0.000 2.271 300 A HA 0.624 4.945 4.320 0.003 0.000 0.288 300 A C 0.165 177.735 177.584 -0.023 0.000 1.094 300 A CA -0.641 51.369 52.037 -0.045 0.000 0.828 300 A CB 0.417 19.385 19.000 -0.054 0.000 1.091 300 A HN 0.744 nan 8.150 nan 0.000 0.493 301 V N 1.271 121.173 119.914 -0.020 0.000 2.686 301 V HA 0.375 4.496 4.120 0.003 0.000 0.295 301 V C 0.645 176.738 176.094 -0.001 0.000 1.055 301 V CA -0.132 62.163 62.300 -0.009 0.000 1.050 301 V CB 1.044 32.861 31.823 -0.010 0.000 0.984 301 V HN 0.911 nan 8.190 nan 0.000 0.482 302 S N 4.515 120.218 115.700 0.004 0.000 2.579 302 S HA 0.170 4.642 4.470 0.003 0.000 0.275 302 S C 0.031 174.638 174.600 0.013 0.000 1.345 302 S CA -0.105 58.102 58.200 0.012 0.000 1.031 302 S CB 0.322 63.528 63.200 0.010 0.000 0.892 302 S HN 0.974 nan 8.310 nan 0.000 0.529 303 N N 1.184 119.895 118.700 0.019 0.000 2.422 303 N HA 0.218 4.960 4.740 0.003 0.000 0.266 303 N C -0.273 175.243 175.510 0.010 0.000 1.007 303 N CA -0.315 52.744 53.050 0.016 0.000 0.941 303 N CB 0.247 38.748 38.487 0.023 0.000 1.115 303 N HN 0.540 nan 8.380 nan 0.000 0.492 304 N N 1.429 120.133 118.700 0.005 0.000 2.236 304 N HA 0.195 4.937 4.740 0.003 0.000 0.196 304 N C -0.372 175.138 175.510 0.001 0.000 1.114 304 N CA -0.353 52.699 53.050 0.003 0.000 0.859 304 N CB 0.598 39.086 38.487 0.002 0.000 0.982 304 N HN 0.540 nan 8.380 nan 0.000 0.493 305 A N 0.793 123.613 122.820 0.000 0.000 2.340 305 A HA 0.726 5.048 4.320 0.003 0.000 0.268 305 A C 0.189 177.772 177.584 -0.002 0.000 1.100 305 A CA -0.527 51.510 52.037 -0.001 0.000 0.803 305 A CB 0.492 19.491 19.000 -0.001 0.000 1.043 305 A HN 0.203 nan 8.150 nan 0.000 0.488 306 A N 2.706 125.525 122.820 -0.001 0.000 2.302 306 A HA 0.687 5.009 4.320 0.003 0.000 0.285 306 A C -2.349 175.236 177.584 0.002 0.000 1.105 306 A CA -1.519 50.517 52.037 -0.002 0.000 0.816 306 A CB -0.476 18.523 19.000 -0.001 0.000 1.067 306 A HN 0.660 nan 8.150 nan 0.000 0.489 307 P HA 0.295 nan 4.420 nan 0.000 0.265 307 P C -0.703 176.613 177.300 0.028 0.000 1.187 307 P CA 0.199 63.307 63.100 0.013 0.000 0.766 307 P CB 0.531 32.232 31.700 0.003 0.000 0.820 308 V N 0.101 120.042 119.914 0.044 0.000 3.147 308 V HA 0.496 4.618 4.120 0.003 0.000 0.306 308 V C -0.757 175.384 176.094 0.079 0.000 1.209 308 V CA -0.942 61.389 62.300 0.051 0.000 1.023 308 V CB 2.293 34.136 31.823 0.032 0.000 1.059 308 V HN 0.210 nan 8.190 nan 0.000 0.435 309 I N 4.149 124.770 120.570 0.085 0.000 2.312 309 I HA 0.435 4.606 4.170 0.003 0.000 0.291 309 I C -2.125 174.042 176.117 0.083 0.000 1.031 309 I CA -1.899 59.463 61.300 0.103 0.000 1.293 309 I CB 1.231 39.284 38.000 0.089 0.000 1.403 309 I HN 0.579 nan 8.210 nan 0.000 0.484 310 P HA 0.150 nan 4.420 nan 0.000 0.276 310 P C 0.553 177.860 177.300 0.011 0.000 1.244 310 P CA 0.043 63.155 63.100 0.020 0.000 0.801 310 P CB 0.979 32.643 31.700 -0.059 0.000 1.006 311 G N 0.839 109.602 108.800 -0.061 0.000 2.341 311 G HA2 -0.112 3.849 3.960 0.003 0.000 0.292 311 G HA3 -0.112 3.849 3.960 0.003 0.000 0.292 311 G C 0.902 175.802 174.900 -0.001 0.000 1.021 311 G CA 0.776 45.843 45.100 -0.056 0.000 0.905 311 G HN 1.061 nan 8.290 nan 0.000 0.508 312 G N -1.977 106.829 108.800 0.010 0.000 2.217 312 G HA2 -0.236 3.726 3.960 0.003 0.000 0.246 312 G HA3 -0.236 3.726 3.960 0.003 0.000 0.246 312 G C 0.657 175.574 174.900 0.028 0.000 0.990 312 G CA 0.493 45.603 45.100 0.016 0.000 0.627 312 G HN 1.315 nan 8.290 nan 0.000 0.522 313 L N 1.381 122.634 121.223 0.050 0.000 2.476 313 L HA 0.566 4.908 4.340 0.003 0.000 0.264 313 L C 1.426 178.312 176.870 0.026 0.000 1.224 313 L CA 0.578 55.445 54.840 0.044 0.000 0.821 313 L CB 0.676 42.783 42.059 0.080 0.000 1.101 313 L HN 0.531 nan 8.230 nan 0.000 0.488 314 T N -2.823 111.732 114.554 0.003 0.000 2.645 314 T HA 0.318 4.669 4.350 0.003 0.000 0.273 314 T C 0.809 175.486 174.700 -0.038 0.000 0.960 314 T CA -0.700 61.399 62.100 -0.003 0.000 1.051 314 T CB 0.981 69.847 68.868 -0.005 0.000 1.366 314 T HN 0.130 nan 8.240 nan 0.000 0.536 315 V N 1.410 121.299 119.914 -0.043 0.000 2.759 315 V HA -0.052 4.069 4.120 0.003 0.000 0.256 315 V C 1.913 177.918 176.094 -0.149 0.000 1.080 315 V CA 1.725 63.952 62.300 -0.122 0.000 1.101 315 V CB -0.865 30.928 31.823 -0.050 0.000 0.698 315 V HN 0.791 nan 8.190 nan 0.000 0.477 316 D N 0.189 120.537 120.400 -0.087 0.000 2.371 316 D HA -0.096 4.546 4.640 0.003 0.000 0.221 316 D C 1.307 177.551 176.300 -0.093 0.000 0.986 316 D CA 0.797 54.748 54.000 -0.082 0.000 0.899 316 D CB -0.036 40.734 40.800 -0.050 0.000 0.902 316 D HN 0.512 nan 8.370 nan 0.000 0.530 317 D N 0.319 120.659 120.400 -0.100 0.000 2.349 317 D HA 0.026 4.668 4.640 0.003 0.000 0.214 317 D C 0.913 177.131 176.300 -0.136 0.000 1.063 317 D CA -0.095 53.848 54.000 -0.095 0.000 0.847 317 D CB 1.400 42.165 40.800 -0.059 0.000 0.933 317 D HN 0.231 nan 8.370 nan 0.000 0.513 318 I N 1.145 121.590 120.570 -0.208 0.000 2.392 318 I HA 0.174 4.346 4.170 0.003 0.000 0.295 318 I C -0.418 175.551 176.117 -0.247 0.000 0.985 318 I CA -0.364 60.777 61.300 -0.265 0.000 1.221 318 I CB 1.369 39.101 38.000 -0.446 0.000 1.366 318 I HN -0.244 nan 8.210 nan 0.000 0.467 319 E N 6.772 126.862 120.200 -0.184 0.000 1.802 319 E HA 0.177 4.529 4.350 0.003 0.000 0.265 319 E C -0.361 176.166 176.600 -0.121 0.000 1.168 319 E CA -0.391 55.926 56.400 -0.138 0.000 1.033 319 E CB 0.584 30.212 29.700 -0.121 0.000 1.095 319 E HN 0.448 nan 8.360 nan 0.000 0.436 320 V N 2.487 122.328 119.914 -0.122 0.000 2.557 320 V HA -0.102 4.020 4.120 0.003 0.000 0.301 320 V C 0.962 177.051 176.094 -0.009 0.000 1.026 320 V CA 0.805 63.082 62.300 -0.038 0.000 1.137 320 V CB 1.043 32.860 31.823 -0.011 0.000 0.917 320 V HN 0.610 nan 8.190 nan 0.000 0.484 321 S N 1.965 117.678 115.700 0.020 0.000 2.666 321 S HA 0.085 4.557 4.470 0.003 0.000 0.239 321 S C 0.330 174.946 174.600 0.026 0.000 1.031 321 S CA -0.190 58.010 58.200 0.001 0.000 1.015 321 S CB 0.607 63.785 63.200 -0.037 0.000 0.981 321 S HN 0.811 nan 8.310 nan 0.000 0.547 322 c N 5.833 124.470 118.600 0.061 0.000 2.225 322 c HA 0.455 5.027 4.570 0.003 0.000 0.328 322 c C -1.104 173.013 174.090 0.046 0.000 1.187 322 c CA -2.059 54.304 56.329 0.056 0.000 1.665 322 c CB 0.351 42.905 42.510 0.073 0.000 2.253 322 c HN 0.316 nan 8.230 nan 0.000 0.497 323 P HA -0.070 nan 4.420 nan 0.000 0.229 323 P C 1.114 178.427 177.300 0.023 0.000 1.160 323 P CA 1.334 64.448 63.100 0.022 0.000 0.777 323 P CB 0.171 31.879 31.700 0.013 0.000 0.814 324 S N -1.232 114.482 115.700 0.023 0.000 2.427 324 S HA 0.026 4.497 4.470 0.003 0.000 0.224 324 S C 1.042 175.654 174.600 0.019 0.000 1.047 324 S CA -0.112 58.099 58.200 0.019 0.000 0.953 324 S CB -0.486 62.723 63.200 0.015 0.000 0.824 324 S HN 0.123 nan 8.310 nan 0.000 0.502 325 E N 3.928 124.142 120.200 0.023 0.000 2.227 325 E HA 0.313 4.665 4.350 0.003 0.000 0.282 325 E C -2.647 173.974 176.600 0.034 0.000 1.015 325 E CA -2.571 53.839 56.400 0.016 0.000 0.823 325 E CB 1.175 30.877 29.700 0.004 0.000 1.081 325 E HN 0.192 nan 8.360 nan 0.000 0.396 326 P HA 0.058 nan 4.420 nan 0.000 0.277 326 P C -0.460 176.885 177.300 0.076 0.000 1.240 326 P CA -0.376 62.765 63.100 0.069 0.000 0.798 326 P CB 0.454 32.184 31.700 0.050 0.000 0.979 327 F N 4.566 124.518 119.950 0.002 0.000 2.608 327 F HA 0.112 4.641 4.527 0.003 0.000 0.380 327 F C -1.369 174.432 175.800 0.002 0.000 1.083 327 F CA -1.306 56.697 58.000 0.005 0.000 1.266 327 F CB -0.161 38.843 39.000 0.006 0.000 1.076 327 F HN 0.256 nan 8.300 nan 0.000 0.574 328 P HA -0.012 nan 4.420 nan 0.000 0.269 328 P C -1.063 176.160 177.300 -0.129 0.000 1.215 328 P CA -0.132 62.787 63.100 -0.301 0.000 0.780 328 P CB 0.570 32.052 31.700 -0.363 0.000 0.898 329 E N 1.951 122.129 120.200 -0.036 0.000 2.180 329 E HA 0.324 4.676 4.350 0.003 0.000 0.283 329 E C 0.152 176.764 176.600 0.020 0.000 1.061 329 E CA -0.106 56.314 56.400 0.033 0.000 0.861 329 E CB 0.503 30.217 29.700 0.024 0.000 1.056 329 E HN 0.406 nan 8.360 nan 0.000 0.407 330 I N 1.371 121.985 120.570 0.074 0.000 2.740 330 I HA 0.381 4.552 4.170 0.003 0.000 0.303 330 I C 0.283 176.440 176.117 0.066 0.000 1.044 330 I CA -1.046 60.291 61.300 0.063 0.000 1.064 330 I CB 1.893 39.959 38.000 0.111 0.000 1.249 330 I HN 0.428 nan 8.210 nan 0.000 0.433 331 A N 3.262 126.109 122.820 0.045 0.000 2.366 331 A HA 0.538 4.860 4.320 0.003 0.000 0.249 331 A C -0.041 177.570 177.584 0.046 0.000 1.084 331 A CA 0.150 52.210 52.037 0.038 0.000 0.794 331 A CB 0.265 19.279 19.000 0.024 0.000 1.034 331 A HN 0.680 nan 8.150 nan 0.000 0.491 332 T N 0.316 114.892 114.554 0.035 0.000 2.918 332 T HA 0.647 4.998 4.350 0.003 0.000 0.286 332 T C -0.184 174.528 174.700 0.019 0.000 1.026 332 T CA 0.363 62.482 62.100 0.032 0.000 1.031 332 T CB 1.528 70.413 68.868 0.028 0.000 1.046 332 T HN 1.163 nan 8.240 nan 0.000 0.479 333 A N 1.444 124.272 122.820 0.013 0.000 2.331 333 A HA 0.608 4.930 4.320 0.003 0.000 0.320 333 A C 0.237 177.819 177.584 -0.003 0.000 1.138 333 A CA -0.719 51.318 52.037 0.000 0.000 0.790 333 A CB 0.839 19.833 19.000 -0.010 0.000 1.206 333 A HN 0.693 nan 8.150 nan 0.000 0.470 334 S N 2.054 117.752 115.700 -0.004 0.000 3.829 334 S HA 0.406 4.878 4.470 0.003 0.000 0.250 334 S C 0.650 175.244 174.600 -0.011 0.000 1.263 334 S CA 0.265 58.462 58.200 -0.005 0.000 0.955 334 S CB -0.360 62.838 63.200 -0.004 0.000 1.611 334 S HN 1.039 nan 8.310 nan 0.000 0.483 335 G N 2.553 111.344 108.800 -0.015 0.000 2.568 335 G HA2 0.739 4.701 3.960 0.003 0.000 0.313 335 G HA3 0.739 4.701 3.960 0.003 0.000 0.313 335 G C -2.901 171.987 174.900 -0.021 0.000 1.227 335 G CA -1.594 43.490 45.100 -0.026 0.000 0.979 335 G HN 0.319 nan 8.290 nan 0.000 0.486 336 P HA 0.391 nan 4.420 nan 0.000 0.281 336 P C -0.708 176.569 177.300 -0.037 0.000 1.264 336 P CA -0.771 62.316 63.100 -0.021 0.000 0.824 336 P CB 1.613 33.301 31.700 -0.019 0.000 1.092 337 L N 3.516 124.728 121.223 -0.018 0.000 2.499 337 L HA 0.168 4.510 4.340 0.003 0.000 0.273 337 L C -1.556 175.253 176.870 -0.102 0.000 1.195 337 L CA -0.873 53.950 54.840 -0.028 0.000 0.882 337 L CB -0.882 41.212 42.059 0.059 0.000 1.133 337 L HN 0.355 nan 8.230 nan 0.000 0.483 338 P HA 0.130 nan 4.420 nan 0.000 0.274 338 P C -1.190 176.024 177.300 -0.143 0.000 1.246 338 P CA -0.557 62.375 63.100 -0.281 0.000 0.795 338 P CB 1.085 32.482 31.700 -0.506 0.000 1.006 339 S N 0.620 116.277 115.700 -0.071 0.000 2.707 339 S HA 0.471 4.943 4.470 0.003 0.000 0.303 339 S C -0.589 174.016 174.600 0.008 0.000 1.132 339 S CA -0.800 57.408 58.200 0.013 0.000 1.046 339 S CB -0.139 63.073 63.200 0.019 0.000 1.004 339 S HN 0.260 nan 8.310 nan 0.000 0.483 340 L N 4.057 125.312 121.223 0.052 0.000 2.326 340 L HA 0.639 4.981 4.340 0.003 0.000 0.278 340 L C 0.873 177.770 176.870 0.045 0.000 1.092 340 L CA -0.797 54.070 54.840 0.044 0.000 0.810 340 L CB 1.085 43.197 42.059 0.088 0.000 1.153 340 L HN 0.742 nan 8.230 nan 0.000 0.439 341 A N 5.052 127.888 122.820 0.028 0.000 2.386 341 A HA 0.523 4.845 4.320 0.003 0.000 0.248 341 A C -2.135 175.468 177.584 0.032 0.000 1.082 341 A CA -1.147 50.907 52.037 0.029 0.000 0.789 341 A CB -0.418 18.593 19.000 0.017 0.000 1.025 341 A HN 0.514 nan 8.150 nan 0.000 0.490 342 P HA 0.231 nan 4.420 nan 0.000 0.268 342 P C -0.139 177.161 177.300 -0.000 0.000 1.208 342 P CA 0.208 63.322 63.100 0.023 0.000 0.777 342 P CB 0.430 32.163 31.700 0.054 0.000 0.875 343 A N 4.659 127.458 122.820 -0.035 0.000 2.462 343 A HA 0.391 4.713 4.320 0.003 0.000 0.243 343 A C -1.610 175.949 177.584 -0.042 0.000 1.076 343 A CA -0.905 51.105 52.037 -0.045 0.000 0.773 343 A CB -1.168 17.786 19.000 -0.078 0.000 1.010 343 A HN 0.467 nan 8.150 nan 0.000 0.493 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 344 P CB 0.000 31.694 31.700 -0.010 0.000 0.726