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 1hgj_1_E DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGLSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 1.219 121.620 120.400 0.000 0.000 2.458 2 D HA 0.135 nan 4.640 nan 0.000 0.243 2 D C -1.339 174.961 176.300 0.000 0.000 1.146 2 D CA 0.790 54.790 54.000 0.000 0.000 0.877 2 D CB 0.583 41.383 40.800 0.000 0.000 1.176 2 D HN -0.110 8.260 8.370 0.000 0.000 0.461 3 L N 5.849 127.072 121.223 0.000 0.000 2.276 3 L HA 0.308 nan 4.340 nan 0.000 0.286 3 L C -1.162 175.708 176.870 0.000 0.000 1.024 3 L CA -1.230 53.610 54.840 0.000 0.000 0.826 3 L CB 1.305 43.364 42.059 0.000 0.000 1.211 3 L HN 0.311 8.541 8.230 0.000 0.000 0.422 4 P HA -0.140 nan 4.420 nan 0.000 0.217 4 P C 1.357 178.657 177.300 0.000 0.000 1.148 4 P CA 0.773 63.873 63.100 0.000 0.000 0.828 4 P CB 0.468 32.168 31.700 0.000 0.000 0.783 5 G N -2.174 106.626 108.800 0.000 0.000 4.148 5 G HA2 -0.329 nan 3.960 nan 0.000 0.221 5 G HA3 -0.329 nan 3.960 nan 0.000 0.221 5 G C 0.400 175.300 174.900 0.000 0.000 1.373 5 G CA 0.711 45.811 45.100 0.000 0.000 0.940 5 G HN 0.065 8.331 8.290 0.000 0.025 0.610 6 N N 0.999 119.699 118.700 0.000 0.000 2.216 6 N HA 0.012 nan 4.740 nan 0.000 0.282 6 N C -0.796 174.714 175.510 0.000 0.000 0.914 6 N CA -0.254 52.796 53.050 0.000 0.000 0.805 6 N CB 1.382 39.870 38.487 0.000 0.000 1.883 6 N HN 0.218 8.534 8.380 0.000 0.064 0.871 7 D N 1.680 122.080 120.400 0.000 0.000 2.414 7 D HA 0.050 nan 4.640 nan 0.000 0.242 7 D C -1.239 175.061 176.300 0.000 0.000 1.129 7 D CA 1.395 55.395 54.000 0.000 0.000 0.885 7 D CB 0.576 41.376 40.800 0.000 0.000 1.198 7 D HN -0.068 8.302 8.370 0.000 0.000 0.437 8 N N 1.677 120.377 118.700 0.000 0.000 2.577 8 N HA 0.114 nan 4.740 nan 0.000 0.275 8 N C -1.520 173.990 175.510 0.000 0.000 1.091 8 N CA 0.094 53.145 53.050 0.000 0.000 0.843 8 N CB 0.591 39.079 38.487 0.000 0.000 1.295 8 N HN 0.055 8.435 8.380 0.000 0.000 0.530 9 S N 1.016 116.716 115.700 0.000 0.000 2.661 9 S HA 0.412 nan 4.470 nan 0.000 0.268 9 S C -1.546 173.054 174.600 0.000 0.000 1.162 9 S CA -0.489 57.711 58.200 0.000 0.000 0.817 9 S CB 2.205 65.406 63.200 0.000 0.000 1.141 9 S HN 0.209 8.520 8.310 0.000 0.000 0.477 10 T N -2.810 111.744 114.554 0.000 0.000 2.858 10 T HA 0.907 nan 4.350 nan 0.000 0.285 10 T C -1.491 173.209 174.700 0.000 0.000 1.052 10 T CA -0.981 61.119 62.100 0.001 0.000 1.009 10 T CB 2.111 70.980 68.868 0.001 0.000 1.241 10 T HN 0.655 8.896 8.240 0.000 0.000 0.542 11 A N -0.740 122.080 122.820 0.001 0.000 2.532 11 A HA 0.422 nan 4.320 nan 0.000 0.290 11 A C -1.205 176.379 177.584 0.001 0.000 1.143 11 A CA -0.340 51.697 52.037 0.000 0.000 0.728 11 A CB 1.531 20.531 19.000 0.000 0.000 1.317 11 A HN -0.057 8.094 8.150 0.001 0.000 0.414 12 T N 1.710 116.264 114.554 0.000 0.000 2.848 12 T HA 0.255 nan 4.350 nan 0.000 0.285 12 T C -1.218 173.482 174.700 0.000 0.000 0.995 12 T CA 0.246 62.346 62.100 0.001 0.000 0.970 12 T CB 0.930 69.798 68.868 0.000 0.000 0.976 12 T HN -0.114 8.126 8.240 0.000 0.000 0.441 13 L N 5.068 126.292 121.223 0.001 0.000 2.362 13 L HA 0.343 nan 4.340 nan 0.000 0.275 13 L C -0.706 176.165 176.870 0.002 0.000 0.998 13 L CA -0.025 54.816 54.840 0.001 0.000 0.820 13 L CB 1.621 43.682 42.059 0.002 0.000 1.270 13 L HN 0.089 8.320 8.230 0.002 0.000 0.415 14 C N 4.019 123.320 119.300 0.001 0.000 2.441 14 C HA 0.316 nan 4.460 nan 0.000 0.318 14 C C -0.558 174.434 174.990 0.004 0.000 1.222 14 C CA -0.760 58.259 59.018 0.002 0.000 1.474 14 C CB 1.337 29.076 27.740 -0.002 0.000 2.125 14 C HN 0.188 8.419 8.230 0.000 0.000 0.479 15 L N 2.911 124.140 121.223 0.010 0.000 2.343 15 L HA 0.316 nan 4.340 nan 0.000 0.275 15 L C 0.420 177.303 176.870 0.021 0.000 1.056 15 L CA 0.250 55.100 54.840 0.017 0.000 0.804 15 L CB 0.858 42.931 42.059 0.024 0.000 1.203 15 L HN 0.376 8.613 8.230 0.012 0.000 0.440 16 G N 0.090 108.904 108.800 0.023 0.000 2.682 16 G HA2 0.140 nan 3.960 nan 0.000 0.303 16 G HA3 0.140 nan 3.960 nan 0.000 0.303 16 G C -2.146 172.786 174.900 0.053 0.000 1.341 16 G CA -0.160 44.942 45.100 0.004 0.000 0.784 16 G HN 0.158 8.463 8.290 0.024 0.000 0.497 17 H N -2.573 116.517 119.070 0.034 0.000 2.946 17 H HA 0.436 nan 4.556 nan 0.000 0.365 17 H C -1.287 174.115 175.328 0.123 0.000 1.197 17 H CA -0.855 55.222 56.048 0.047 0.000 1.131 17 H CB 0.971 30.765 29.762 0.053 0.000 1.849 17 H HN 0.432 8.443 8.280 -0.449 0.000 0.555 18 H N 0.272 119.406 119.070 0.106 0.000 2.598 18 H HA 0.148 nan 4.556 nan 0.000 0.371 18 H C -1.671 173.705 175.328 0.080 0.000 1.468 18 H CA -0.720 55.353 56.048 0.042 0.000 1.454 18 H CB 0.699 30.490 29.762 0.049 0.000 1.579 18 H HN 0.374 8.808 8.280 0.257 0.000 0.611 19 A N -2.237 120.554 122.820 -0.048 0.000 2.612 19 A HA 0.247 nan 4.320 nan 0.000 0.293 19 A C -2.229 175.244 177.584 -0.184 0.000 1.075 19 A CA -0.571 51.395 52.037 -0.118 0.000 0.680 19 A CB 2.585 21.566 19.000 -0.032 0.000 1.279 19 A HN -0.006 8.123 8.150 -0.035 0.000 0.411 20 V N -4.001 115.817 119.914 -0.161 0.000 2.864 20 V HA 0.588 nan 4.120 nan 0.000 0.314 20 V C -1.783 174.272 176.094 -0.065 0.000 1.073 20 V CA -3.498 58.730 62.300 -0.121 0.000 0.956 20 V CB 1.156 32.901 31.823 -0.129 0.000 1.023 20 V HN 0.516 9.031 8.190 -0.126 -0.401 0.435 21 P HA -0.103 nan 4.420 nan 0.000 0.216 21 P C -0.465 176.820 177.300 -0.025 0.000 1.153 21 P CA 2.013 65.096 63.100 -0.029 0.000 0.848 21 P CB 0.422 32.108 31.700 -0.022 0.000 0.787 22 N N -1.260 117.424 118.700 -0.027 0.000 2.227 22 N HA -0.128 nan 4.740 nan 0.000 0.203 22 N C 0.452 175.950 175.510 -0.022 0.000 1.037 22 N CA 0.450 53.487 53.050 -0.020 0.000 1.005 22 N CB -0.041 38.436 38.487 -0.017 0.000 1.214 22 N HN -0.364 7.969 8.380 -0.033 0.027 0.527 23 G N 0.269 109.055 108.800 -0.024 0.000 2.675 23 G HA2 -0.218 nan 3.960 nan 0.000 0.686 23 G HA3 -0.218 nan 3.960 nan 0.000 0.686 23 G C -1.196 173.698 174.900 -0.010 0.000 1.215 23 G CA -0.239 44.849 45.100 -0.020 0.000 0.777 23 G HN -0.135 8.140 8.290 -0.024 0.000 0.638 24 T N 2.360 116.910 114.554 -0.006 0.000 2.893 24 T HA 0.248 nan 4.350 nan 0.000 0.293 24 T C -0.915 173.785 174.700 -0.001 0.000 1.027 24 T CA -0.816 61.282 62.100 -0.002 0.000 0.988 24 T CB 2.606 71.475 68.868 0.001 0.000 1.043 24 T HN 0.337 8.573 8.240 -0.006 0.000 0.461 25 L N 5.228 126.451 121.223 -0.000 0.000 2.326 25 L HA 0.719 nan 4.340 nan 0.000 0.278 25 L C -0.932 175.939 176.870 0.000 0.000 1.092 25 L CA -0.213 54.627 54.840 -0.000 0.000 0.810 25 L CB 0.515 42.573 42.059 -0.002 0.000 1.153 25 L HN 0.108 8.337 8.230 -0.001 0.000 0.439 26 V N -3.630 116.284 119.914 0.001 0.000 3.102 26 V HA 0.671 nan 4.120 nan 0.000 0.312 26 V C -1.853 174.240 176.094 -0.002 0.000 1.135 26 V CA -3.677 58.624 62.300 0.001 0.000 1.022 26 V CB 3.218 35.044 31.823 0.004 0.000 1.056 26 V HN 0.757 8.947 8.190 0.000 0.000 0.436 27 K N 0.488 120.885 120.400 -0.004 0.000 2.087 27 K HA 0.693 nan 4.320 nan 0.000 0.255 27 K C -0.307 176.290 176.600 -0.005 0.000 0.988 27 K CA -0.237 56.046 56.287 -0.007 0.000 0.915 27 K CB 1.557 34.050 32.500 -0.012 0.000 1.043 27 K HN 0.347 8.596 8.250 -0.003 0.000 0.457 28 T N 1.251 115.801 114.554 -0.006 0.000 2.804 28 T HA 0.316 nan 4.350 nan 0.000 0.290 28 T C -0.168 174.529 174.700 -0.006 0.000 1.099 28 T CA -1.056 61.041 62.100 -0.004 0.000 1.011 28 T CB 1.939 70.805 68.868 -0.004 0.000 1.291 28 T HN 0.386 8.621 8.240 -0.007 0.000 0.523 29 I N 1.014 121.581 120.570 -0.005 0.000 2.252 29 I HA -0.069 nan 4.170 nan 0.000 0.245 29 I C 1.409 177.523 176.117 -0.006 0.000 1.102 29 I CA 2.097 63.393 61.300 -0.006 0.000 1.385 29 I CB -0.735 37.263 38.000 -0.004 0.000 1.064 29 I HN 0.225 8.433 8.210 -0.004 0.000 0.414 30 T N -5.629 108.923 114.554 -0.005 0.000 3.044 30 T HA 0.119 nan 4.350 nan 0.000 0.250 30 T C -0.520 174.178 174.700 -0.004 0.000 1.081 30 T CA 0.435 62.532 62.100 -0.004 0.000 1.040 30 T CB 0.312 69.178 68.868 -0.004 0.000 0.962 30 T HN -0.152 8.086 8.240 -0.004 0.000 0.506 31 D N 0.148 120.546 120.400 -0.005 0.000 2.547 31 D HA 0.237 nan 4.640 nan 0.000 0.231 31 D C -0.992 175.304 176.300 -0.006 0.000 1.099 31 D CA -1.032 52.965 54.000 -0.004 0.000 0.901 31 D CB 3.189 43.987 40.800 -0.003 0.000 1.478 31 D HN -0.520 7.847 8.370 -0.005 0.000 0.471 32 D N -1.838 118.559 120.400 -0.006 0.000 2.469 32 D HA 0.095 nan 4.640 nan 0.000 0.213 32 D C -0.902 175.394 176.300 -0.006 0.000 1.135 32 D CA 0.165 54.160 54.000 -0.008 0.000 0.834 32 D CB 1.080 41.875 40.800 -0.009 0.000 1.009 32 D HN 0.096 8.463 8.370 -0.005 0.000 0.507 33 Q N -0.595 119.203 119.800 -0.005 0.000 2.444 33 Q HA 0.323 nan 4.340 nan 0.000 0.251 33 Q C -1.867 174.132 176.000 -0.002 0.000 0.939 33 Q CA -0.702 55.099 55.803 -0.004 0.000 0.740 33 Q CB 3.024 31.760 28.738 -0.003 0.000 1.308 33 Q HN -0.357 7.910 8.270 -0.004 0.000 0.461 34 I N 2.729 123.298 120.570 -0.001 0.000 2.689 34 I HA 0.313 nan 4.170 nan 0.000 0.299 34 I C -2.563 173.554 176.117 0.000 0.000 1.059 34 I CA -2.062 59.238 61.300 -0.000 0.000 1.055 34 I CB 3.918 41.918 38.000 -0.001 0.000 1.243 34 I HN 0.759 8.968 8.210 -0.002 0.000 0.425 35 E N 6.682 126.883 120.200 0.001 0.000 2.174 35 E HA 0.619 nan 4.350 nan 0.000 0.282 35 E C -1.334 175.267 176.600 0.002 0.000 0.992 35 E CA -1.000 55.401 56.400 0.001 0.000 0.803 35 E CB 1.848 31.549 29.700 0.001 0.000 1.090 35 E HN 0.100 8.462 8.360 0.002 0.000 0.396 36 V N 1.003 120.918 119.914 0.002 0.000 3.019 36 V HA 0.780 nan 4.120 nan 0.000 0.317 36 V C 0.135 176.227 176.094 -0.002 0.000 1.094 36 V CA -3.015 59.287 62.300 0.005 0.000 1.000 36 V CB 2.406 34.235 31.823 0.010 0.000 1.060 36 V HN 0.694 8.885 8.190 0.001 0.000 0.443 37 T N 3.714 118.266 114.554 -0.002 0.000 2.699 37 T HA -0.294 nan 4.350 nan 0.000 0.268 37 T C -0.177 174.516 174.700 -0.012 0.000 1.036 37 T CA 4.684 66.765 62.100 -0.031 0.000 1.147 37 T CB 0.027 68.886 68.868 -0.016 0.000 0.862 37 T HN 0.714 8.963 8.240 0.014 0.000 0.446 38 N N -2.790 115.917 118.700 0.012 0.000 2.710 38 N HA 0.120 nan 4.740 nan 0.000 0.257 38 N C -2.482 173.038 175.510 0.017 0.000 1.327 38 N CA -0.449 52.610 53.050 0.015 0.000 0.861 38 N CB 2.929 41.433 38.487 0.028 0.000 1.532 38 N HN -0.475 7.895 8.380 0.019 0.022 0.499 39 A N -0.835 121.994 122.820 0.015 0.000 2.588 39 A HA 0.588 nan 4.320 nan 0.000 0.290 39 A C -2.441 175.154 177.584 0.017 0.000 1.136 39 A CA -0.908 51.139 52.037 0.016 0.000 0.681 39 A CB 3.258 22.266 19.000 0.013 0.000 1.282 39 A HN 0.116 8.275 8.150 0.014 0.000 0.421 40 T N -1.357 113.209 114.554 0.019 0.000 2.916 40 T HA 0.258 nan 4.350 nan 0.000 0.305 40 T C -2.431 172.284 174.700 0.024 0.000 1.119 40 T CA -0.899 61.213 62.100 0.019 0.000 1.008 40 T CB 3.022 71.900 68.868 0.017 0.000 1.129 40 T HN 0.306 8.458 8.240 0.021 0.101 0.480 41 E N 5.670 125.885 120.200 0.024 0.000 2.259 41 E HA 0.417 nan 4.350 nan 0.000 0.281 41 E C -0.959 175.667 176.600 0.043 0.000 1.027 41 E CA -0.846 55.573 56.400 0.032 0.000 0.838 41 E CB 0.530 30.246 29.700 0.026 0.000 1.066 41 E HN 0.271 8.643 8.360 0.020 0.000 0.401 42 L N 4.873 126.140 121.223 0.074 0.000 2.616 42 L HA 0.236 nan 4.340 nan 0.000 0.229 42 L C -1.149 175.814 176.870 0.154 0.000 1.110 42 L CA 0.153 55.060 54.840 0.112 0.000 0.884 42 L CB 1.145 43.325 42.059 0.201 0.000 1.115 42 L HN 0.586 8.862 8.230 0.076 0.000 0.481 43 V N -1.055 118.928 119.914 0.115 0.000 2.347 43 V HA 0.172 nan 4.120 nan 0.000 0.280 43 V C -1.320 174.810 176.094 0.060 0.000 1.021 43 V CA -1.852 60.512 62.300 0.106 0.000 0.847 43 V CB 0.099 31.957 31.823 0.058 0.000 0.990 43 V HN -0.620 7.888 8.190 0.080 -0.270 0.444 44 Q N 7.870 127.705 119.800 0.058 0.000 2.293 44 Q HA 0.081 nan 4.340 nan 0.000 0.263 44 Q C -0.180 175.848 176.000 0.047 0.000 1.002 44 Q CA -0.531 55.299 55.803 0.045 0.000 0.910 44 Q CB 0.842 29.606 28.738 0.044 0.000 1.185 44 Q HN 0.606 8.817 8.270 0.071 0.102 0.401 45 S N 4.756 120.480 115.700 0.040 0.000 2.819 45 S HA 0.163 nan 4.470 nan 0.000 0.249 45 S C -1.153 173.473 174.600 0.042 0.000 1.030 45 S CA -0.727 57.497 58.200 0.041 0.000 1.052 45 S CB 0.574 63.791 63.200 0.028 0.000 1.017 45 S HN 0.302 8.633 8.310 0.034 0.000 0.576 46 S N 0.057 115.782 115.700 0.041 0.000 2.540 46 S HA 0.241 nan 4.470 nan 0.000 0.275 46 S C -1.389 173.235 174.600 0.039 0.000 1.123 46 S CA -0.592 57.630 58.200 0.037 0.000 0.907 46 S CB 2.168 65.385 63.200 0.029 0.000 1.081 46 S HN -0.702 7.632 8.310 0.041 0.000 0.476 47 S N 2.630 118.353 115.700 0.038 0.000 2.690 47 S HA 0.425 nan 4.470 nan 0.000 0.291 47 S C 1.073 175.692 174.600 0.031 0.000 1.138 47 S CA -1.510 56.712 58.200 0.038 0.000 1.013 47 S CB 1.639 64.863 63.200 0.040 0.000 1.053 47 S HN -0.067 8.264 8.310 0.036 0.000 0.539 48 T N -0.465 114.107 114.554 0.030 0.000 2.904 48 T HA 0.033 nan 4.350 nan 0.000 0.267 48 T C 1.400 176.114 174.700 0.023 0.000 1.059 48 T CA 0.537 62.652 62.100 0.025 0.000 1.137 48 T CB 0.544 69.427 68.868 0.025 0.000 0.879 48 T HN 0.356 8.617 8.240 0.034 0.000 0.467 49 G N 1.999 110.814 108.800 0.024 0.000 2.195 49 G HA2 -0.331 nan 3.960 nan 0.000 0.224 49 G HA3 -0.331 nan 3.960 nan 0.000 0.224 49 G C -1.364 173.547 174.900 0.019 0.000 0.990 49 G CA -0.413 44.700 45.100 0.021 0.000 0.639 49 G HN -0.234 8.056 8.290 0.028 0.017 0.514 50 K N -0.303 120.110 120.400 0.021 0.000 2.375 50 K HA 0.365 nan 4.320 nan 0.000 0.249 50 K C -1.312 175.303 176.600 0.024 0.000 0.942 50 K CA -1.596 54.702 56.287 0.019 0.000 0.806 50 K CB 3.361 35.870 32.500 0.016 0.000 1.227 50 K HN -0.372 7.832 8.250 0.024 0.061 0.430 51 I N 3.429 124.011 120.570 0.021 0.000 2.322 51 I HA 0.060 nan 4.170 nan 0.000 0.292 51 I C -0.734 175.402 176.117 0.032 0.000 1.060 51 I CA -0.739 60.579 61.300 0.030 0.000 1.309 51 I CB 0.111 38.120 38.000 0.016 0.000 1.415 51 I HN 0.580 8.799 8.210 0.014 0.000 0.492 52 c N 9.392 128.018 118.600 0.044 0.000 2.653 52 c HA -0.135 nan 4.570 nan 0.000 0.421 52 c C 0.436 174.551 174.090 0.042 0.000 1.334 52 c CA 0.637 56.988 56.329 0.037 0.000 1.885 52 c CB -1.152 41.381 42.510 0.038 0.000 2.645 52 c HN 0.176 8.439 8.230 0.054 0.000 0.601 53 N N 3.331 122.047 118.700 0.027 0.000 2.375 53 N HA -0.224 nan 4.740 nan 0.000 0.220 53 N C -0.804 174.719 175.510 0.023 0.000 1.170 53 N CA -0.248 52.818 53.050 0.027 0.000 0.833 53 N CB 0.088 38.584 38.487 0.015 0.000 1.069 53 N HN 0.645 9.037 8.380 0.020 0.000 0.479 54 N N -1.581 117.128 118.700 0.014 0.000 2.516 54 N HA 0.251 nan 4.740 nan 0.000 0.268 54 N C -2.419 173.051 175.510 -0.067 0.000 1.096 54 N CA -1.357 51.680 53.050 -0.022 0.000 0.954 54 N CB 3.335 41.813 38.487 -0.016 0.000 1.676 54 N HN -0.858 7.433 8.380 0.025 0.104 0.490 55 P HA 0.008 nan 4.420 nan 0.000 0.241 55 P C -0.755 176.398 177.300 -0.244 0.000 1.191 55 P CA 0.881 63.848 63.100 -0.221 0.000 0.771 55 P CB 0.309 31.855 31.700 -0.256 0.000 0.929 56 H N -1.416 117.710 119.070 0.094 0.000 2.508 56 H HA 0.139 nan 4.556 nan 0.000 0.358 56 H C -0.822 174.553 175.328 0.079 0.000 1.212 56 H CA -0.881 55.241 56.048 0.123 0.000 1.356 56 H CB 1.229 31.119 29.762 0.214 0.000 1.525 56 H HN -0.109 8.012 8.280 -0.185 0.048 0.578 57 R N 2.328 122.948 120.500 0.200 0.000 2.308 57 R HA 0.089 nan 4.340 nan 0.000 0.325 57 R C -0.777 175.598 176.300 0.124 0.000 1.161 57 R CA -0.689 55.490 56.100 0.131 0.000 1.022 57 R CB -0.367 30.006 30.300 0.122 0.000 1.091 57 R HN 0.157 8.935 8.270 0.240 -0.364 0.497 58 I N 6.309 126.925 120.570 0.077 0.000 2.416 58 I HA 0.081 nan 4.170 nan 0.000 0.288 58 I C -1.102 175.012 176.117 -0.005 0.000 1.051 58 I CA 0.055 61.367 61.300 0.020 0.000 1.375 58 I CB 0.759 38.760 38.000 0.000 0.000 1.407 58 I HN 0.066 8.318 8.210 0.069 0.000 0.516 59 L N 9.759 130.937 121.223 -0.075 0.000 2.294 59 L HA 0.331 nan 4.340 nan 0.000 0.283 59 L C -2.302 174.324 176.870 -0.406 0.000 1.015 59 L CA -1.443 53.298 54.840 -0.165 0.000 0.831 59 L CB 2.823 44.795 42.059 -0.146 0.000 1.217 59 L HN 0.722 8.891 8.230 -0.102 0.000 0.420 60 D N 6.581 126.835 120.400 -0.242 0.000 2.317 60 D HA 0.204 nan 4.640 nan 0.000 0.252 60 D C 0.559 176.691 176.300 -0.280 0.000 1.174 60 D CA -0.495 53.357 54.000 -0.248 0.000 0.866 60 D CB 1.339 42.078 40.800 -0.101 0.000 1.127 60 D HN 0.328 8.625 8.370 -0.122 0.000 0.467 61 G N 4.203 112.707 108.800 -0.492 0.000 2.744 61 G HA2 -0.074 nan 3.960 nan 0.000 0.211 61 G HA3 -0.074 nan 3.960 nan 0.000 0.211 61 G C 0.423 175.316 174.900 -0.012 0.000 1.143 61 G CA -0.009 44.798 45.100 -0.488 0.000 0.788 61 G HN 0.414 8.426 8.290 -0.463 0.000 0.534 62 I N -0.114 120.479 120.570 0.038 0.000 4.906 62 I HA -0.684 nan 4.170 nan 0.000 0.038 62 I C -1.184 174.990 176.117 0.095 0.000 0.635 62 I CA 2.215 63.568 61.300 0.089 0.000 0.218 62 I CB -1.993 36.093 38.000 0.143 0.000 0.325 62 I HN 0.147 8.597 8.210 -0.032 -0.260 0.150 63 D N 0.245 120.730 120.400 0.141 0.000 2.615 63 D HA 0.095 nan 4.640 nan 0.000 0.236 63 D C -1.020 175.285 176.300 0.009 0.000 1.233 63 D CA -1.353 52.730 54.000 0.138 0.000 0.829 63 D CB -0.908 40.073 40.800 0.302 0.000 1.024 63 D HN -0.100 8.377 8.370 0.178 0.000 0.490 64 c N -0.581 117.986 118.600 -0.055 0.000 2.417 64 c HA 0.564 nan 4.570 nan 0.000 0.324 64 c C -0.102 173.908 174.090 -0.133 0.000 1.240 64 c CA -0.788 55.424 56.329 -0.194 0.000 1.632 64 c CB 2.120 44.455 42.510 -0.291 0.000 2.241 64 c HN -0.205 7.830 8.230 -0.006 0.192 0.499 65 T N 0.125 114.607 114.554 -0.119 0.000 2.816 65 T HA 0.326 nan 4.350 nan 0.000 0.282 65 T C 0.758 175.280 174.700 -0.297 0.000 0.993 65 T CA -1.357 60.678 62.100 -0.109 0.000 0.994 65 T CB 1.436 70.287 68.868 -0.029 0.000 1.025 65 T HN 0.238 8.411 8.240 -0.113 0.000 0.529 66 L N 0.654 121.544 121.223 -0.556 0.000 2.017 66 L HA -0.170 nan 4.340 nan 0.000 0.208 66 L C 1.195 177.707 176.870 -0.596 0.000 1.073 66 L CA 3.282 57.532 54.840 -0.983 0.000 0.745 66 L CB 0.046 41.360 42.059 -1.242 0.000 0.894 66 L HN 0.203 8.494 8.230 -0.457 -0.335 0.432 67 I N -1.874 118.430 120.570 -0.442 0.000 2.208 67 I HA -0.521 nan 4.170 nan 0.000 0.245 67 I C 2.043 177.986 176.117 -0.291 0.000 1.097 67 I CA 2.797 63.865 61.300 -0.386 0.000 1.363 67 I CB -1.551 36.236 38.000 -0.355 0.000 1.051 67 I HN -0.141 7.835 8.210 -0.389 0.000 0.413 68 D N -0.259 120.036 120.400 -0.175 0.000 2.144 68 D HA -0.267 nan 4.640 nan 0.000 0.199 68 D C 2.383 178.584 176.300 -0.165 0.000 0.984 68 D CA 3.584 57.505 54.000 -0.130 0.000 0.834 68 D CB -0.484 40.275 40.800 -0.067 0.000 0.955 68 D HN -0.604 7.693 8.370 -0.122 0.000 0.465 69 A N -0.405 122.275 122.820 -0.233 0.000 1.933 69 A HA -0.221 nan 4.320 nan 0.000 0.218 69 A C 1.586 179.109 177.584 -0.101 0.000 1.175 69 A CA 2.898 54.836 52.037 -0.165 0.000 0.628 69 A CB -0.459 18.341 19.000 -0.332 0.000 0.814 69 A HN -0.407 7.564 8.150 -0.299 0.000 0.444 70 L N -1.908 119.182 121.223 -0.222 0.000 2.005 70 L HA -0.229 nan 4.340 nan 0.000 0.207 70 L C 1.471 178.256 176.870 -0.142 0.000 1.072 70 L CA 2.897 57.586 54.840 -0.252 0.000 0.744 70 L CB 0.082 41.856 42.059 -0.475 0.000 0.895 70 L HN -0.487 7.453 8.230 -0.310 0.104 0.433 71 L N -5.114 115.966 121.223 -0.239 0.000 2.131 71 L HA -0.282 nan 4.340 nan 0.000 0.210 71 L C 0.860 177.708 176.870 -0.037 0.000 1.092 71 L CA 1.895 56.577 54.840 -0.265 0.000 0.759 71 L CB 0.448 42.101 42.059 -0.677 0.000 0.903 71 L HN 0.140 8.189 8.230 -0.302 0.000 0.435 72 G N -5.186 103.631 108.800 0.027 0.000 2.288 72 G HA2 -0.459 nan 3.960 nan 0.000 0.205 72 G HA3 -0.459 nan 3.960 nan 0.000 0.205 72 G C -1.602 173.362 174.900 0.106 0.000 1.071 72 G CA -0.685 44.455 45.100 0.066 0.000 0.788 72 G HN -0.124 8.131 8.290 -0.027 0.019 0.491 73 D N 1.913 122.383 120.400 0.116 0.000 2.533 73 D HA 0.050 nan 4.640 nan 0.000 0.236 73 D C -0.241 176.054 176.300 -0.008 0.000 1.137 73 D CA -0.865 53.146 54.000 0.019 0.000 0.867 73 D CB 0.876 41.698 40.800 0.038 0.000 1.170 73 D HN -0.617 7.808 8.370 0.092 0.000 0.474 74 P HA -0.320 nan 4.420 nan 0.000 0.217 74 P C 1.135 178.485 177.300 0.082 0.000 1.158 74 P CA 2.719 65.843 63.100 0.040 0.000 0.887 74 P CB -0.038 31.690 31.700 0.046 0.000 0.792 75 H N -4.411 114.666 119.070 0.012 0.000 2.559 75 H HA -0.014 nan 4.556 nan 0.000 0.273 75 H C 0.761 176.112 175.328 0.038 0.000 1.000 75 H CA 2.368 58.429 56.048 0.022 0.000 1.195 75 H CB -0.679 29.090 29.762 0.012 0.000 1.368 75 H HN -0.118 8.569 8.280 0.236 -0.265 0.592 76 c N 0.344 118.822 118.600 -0.203 0.000 2.778 76 c HA 0.294 nan 4.570 nan 0.000 0.294 76 c C 0.313 174.470 174.090 0.111 0.000 1.331 76 c CA -1.031 55.272 56.329 -0.043 0.000 1.741 76 c CB -0.832 41.608 42.510 -0.117 0.000 2.106 76 c HN 0.105 8.066 8.230 -0.142 0.183 0.603 77 D N 2.151 122.573 120.400 0.037 0.000 2.351 77 D HA -0.146 nan 4.640 nan 0.000 0.216 77 D C 1.613 177.911 176.300 -0.003 0.000 0.968 77 D CA 3.288 57.310 54.000 0.037 0.000 0.899 77 D CB -0.400 40.414 40.800 0.024 0.000 0.907 77 D HN 0.114 8.333 8.370 0.020 0.163 0.514 78 V N -1.515 118.338 119.914 -0.102 0.000 2.568 78 V HA -0.284 nan 4.120 nan 0.000 0.253 78 V C 1.567 177.462 176.094 -0.332 0.000 1.072 78 V CA 2.562 64.688 62.300 -0.289 0.000 1.084 78 V CB -0.753 30.732 31.823 -0.564 0.000 0.676 78 V HN -0.265 7.824 8.190 -0.077 0.054 0.469 79 F N -3.469 116.491 119.950 0.016 0.000 2.732 79 F HA 0.154 nan 4.527 nan 0.000 0.303 79 F C -0.106 175.751 175.800 0.095 0.000 1.110 79 F CA -0.299 57.738 58.000 0.061 0.000 1.355 79 F CB -0.439 38.604 39.000 0.071 0.000 1.081 79 F HN -0.350 7.986 8.300 0.141 0.049 0.565 80 Q N 0.132 120.038 119.800 0.177 0.000 2.330 80 Q HA -0.279 nan 4.340 nan 0.000 0.279 80 Q C 0.080 176.178 176.000 0.163 0.000 1.024 80 Q CA 1.455 57.354 55.803 0.159 0.000 0.900 80 Q CB -0.049 28.743 28.738 0.089 0.000 1.221 80 Q HN -0.637 7.623 8.270 0.097 0.068 0.396 81 N N -1.314 117.502 118.700 0.193 0.000 2.741 81 N HA -0.449 nan 4.740 nan 0.000 0.251 81 N C -0.969 174.644 175.510 0.172 0.000 1.112 81 N CA 1.438 54.584 53.050 0.161 0.000 0.750 81 N CB -1.099 37.445 38.487 0.096 0.000 1.119 81 N HN 0.589 9.110 8.380 0.236 0.000 0.561 82 E N -1.824 118.535 120.200 0.265 0.000 2.371 82 E HA 0.145 nan 4.350 nan 0.000 0.257 82 E C -0.880 175.917 176.600 0.328 0.000 1.134 82 E CA -0.964 55.623 56.400 0.311 0.000 0.919 82 E CB 1.803 31.768 29.700 0.441 0.000 1.025 82 E HN -0.466 8.026 8.360 0.310 0.054 0.438 83 T N -4.379 110.356 114.554 0.301 0.000 2.864 83 T HA 0.886 nan 4.350 nan 0.000 0.299 83 T C -1.499 173.375 174.700 0.290 0.000 1.166 83 T CA -1.742 60.407 62.100 0.082 0.000 1.007 83 T CB 2.249 71.081 68.868 -0.061 0.000 1.219 83 T HN -0.163 8.261 8.240 0.305 0.000 0.506 84 W N -2.481 118.863 121.300 0.075 0.000 3.153 84 W HA 0.400 nan 4.660 nan 0.000 0.316 84 W C -1.953 174.590 176.519 0.041 0.000 1.255 84 W CA -0.433 56.947 57.345 0.057 0.000 1.192 84 W CB 1.330 30.841 29.460 0.086 0.000 1.400 84 W HN -0.158 7.637 8.180 -0.641 0.000 0.568 85 D N -0.599 119.934 120.400 0.223 0.000 2.262 85 D HA 0.190 nan 4.640 nan 0.000 0.212 85 D C -0.938 175.415 176.300 0.089 0.000 0.964 85 D CA 2.450 56.547 54.000 0.161 0.000 0.875 85 D CB 2.331 43.260 40.800 0.216 0.000 0.996 85 D HN 0.361 8.759 8.370 0.233 0.112 0.497 86 L N -2.599 118.661 121.223 0.062 0.000 2.441 86 L HA 0.397 nan 4.340 nan 0.000 0.270 86 L C -2.789 174.063 176.870 -0.030 0.000 0.973 86 L CA -0.175 54.568 54.840 -0.162 0.000 0.842 86 L CB 3.012 44.769 42.059 -0.504 0.000 1.239 86 L HN -0.505 7.814 8.230 0.148 0.000 0.406 87 F N 8.945 128.683 119.950 -0.353 0.000 2.411 87 F HA 0.454 nan 4.527 nan 0.000 0.355 87 F C -1.886 173.698 175.800 -0.360 0.000 1.117 87 F CA -1.511 56.138 58.000 -0.585 0.000 1.139 87 F CB 1.739 40.037 39.000 -1.170 0.000 1.120 87 F HN 0.232 8.514 8.300 -0.030 0.000 0.493 88 V N 9.301 129.032 119.914 -0.304 0.000 2.385 88 V HA 0.160 nan 4.120 nan 0.000 0.269 88 V C -1.327 174.696 176.094 -0.119 0.000 1.043 88 V CA -0.762 61.445 62.300 -0.156 0.000 0.906 88 V CB -0.252 31.477 31.823 -0.156 0.000 0.995 88 V HN 0.766 8.624 8.190 -0.553 0.000 0.467 89 E N 8.419 128.629 120.200 0.017 0.000 2.227 89 E HA 0.272 nan 4.350 nan 0.000 0.282 89 E C -1.364 175.236 176.600 -0.001 0.000 1.015 89 E CA -0.763 55.661 56.400 0.040 0.000 0.823 89 E CB 2.180 31.906 29.700 0.043 0.000 1.081 89 E HN 0.614 8.985 8.360 0.018 0.000 0.396 90 R N 2.714 123.214 120.500 0.001 0.000 2.598 90 R HA 0.319 nan 4.340 nan 0.000 0.279 90 R C 1.707 178.022 176.300 0.026 0.000 0.984 90 R CA -2.425 53.681 56.100 0.009 0.000 0.999 90 R CB 1.081 31.391 30.300 0.017 0.000 1.114 90 R HN 0.520 8.793 8.270 0.004 0.000 0.493 91 S N 4.162 119.876 115.700 0.024 0.000 2.442 91 S HA -0.190 nan 4.470 nan 0.000 0.236 91 S C 0.778 175.408 174.600 0.049 0.000 1.007 91 S CA 3.049 61.265 58.200 0.027 0.000 0.965 91 S CB -0.221 62.989 63.200 0.017 0.000 0.773 91 S HN 0.667 9.347 8.310 0.017 -0.360 0.504 92 K N -0.848 119.593 120.400 0.067 0.000 2.459 92 K HA 0.064 nan 4.320 nan 0.000 0.193 92 K C -0.099 176.614 176.600 0.188 0.000 1.030 92 K CA -1.106 55.246 56.287 0.108 0.000 1.026 92 K CB -0.326 32.236 32.500 0.103 0.000 0.809 92 K HN -0.101 8.129 8.250 0.056 0.053 0.504 93 A N 0.592 123.498 122.820 0.144 0.000 2.520 93 A HA -0.032 nan 4.320 nan 0.000 0.235 93 A C -1.265 176.453 177.584 0.223 0.000 1.065 93 A CA 0.895 53.019 52.037 0.145 0.000 0.764 93 A CB 0.556 19.589 19.000 0.055 0.000 1.002 93 A HN -0.566 7.571 8.150 0.094 0.070 0.502 94 F N 0.709 120.742 119.950 0.137 0.000 2.613 94 F HA 0.315 nan 4.527 nan 0.000 0.310 94 F C -2.109 173.815 175.800 0.207 0.000 1.085 94 F CA -1.971 56.089 58.000 0.101 0.000 0.945 94 F CB 2.693 41.703 39.000 0.016 0.000 1.298 94 F HN -0.062 8.124 8.300 -0.190 0.000 0.455 95 S N -0.375 115.465 115.700 0.233 0.000 2.608 95 S HA 0.100 nan 4.470 nan 0.000 0.291 95 S C -1.584 173.192 174.600 0.294 0.000 1.146 95 S CA -0.327 58.011 58.200 0.230 0.000 1.043 95 S CB 1.499 64.854 63.200 0.257 0.000 1.037 95 S HN -0.123 8.342 8.310 0.257 0.000 0.520 96 N N 1.963 120.812 118.700 0.247 0.000 2.635 96 N HA 0.090 nan 4.740 nan 0.000 0.252 96 N C -2.628 172.945 175.510 0.105 0.000 1.589 96 N CA 0.398 53.571 53.050 0.204 0.000 0.828 96 N CB 0.650 39.301 38.487 0.273 0.000 1.403 96 N HN 0.269 9.154 8.380 0.251 -0.353 0.518 97 c N -1.987 116.647 118.600 0.058 0.000 3.175 97 c HA 0.270 nan 4.570 nan 0.000 0.375 97 c C -1.730 172.342 174.090 -0.030 0.000 2.777 97 c CA -1.795 54.474 56.329 -0.101 0.000 1.221 97 c CB 2.797 45.054 42.510 -0.421 0.000 3.182 97 c HN -0.372 7.935 8.230 0.129 0.000 0.440 98 Y N 2.633 122.814 120.300 -0.199 0.000 2.717 98 Y HA 0.010 nan 4.550 nan 0.000 0.330 98 Y C -1.713 174.317 175.900 0.217 0.000 1.217 98 Y CA -0.916 57.212 58.100 0.046 0.000 1.506 98 Y CB 0.002 38.523 38.460 0.103 0.000 1.268 98 Y HN 0.074 8.143 8.280 -0.352 0.000 0.561 99 P HA -0.028 nan 4.420 nan 0.000 0.267 99 P C -2.394 175.132 177.300 0.377 0.000 1.209 99 P CA 0.252 63.463 63.100 0.185 0.000 0.763 99 P CB -0.006 31.684 31.700 -0.017 0.000 0.816 100 Y N 0.535 120.941 120.300 0.176 0.000 2.634 100 Y HA 0.705 nan 4.550 nan 0.000 0.340 100 Y C -2.085 173.841 175.900 0.044 0.000 1.058 100 Y CA -2.304 55.867 58.100 0.118 0.000 1.081 100 Y CB 3.074 41.557 38.460 0.037 0.000 1.295 100 Y HN -0.213 8.075 8.280 0.012 0.000 0.487 101 D N -2.712 117.702 120.400 0.024 0.000 2.661 101 D HA 0.111 nan 4.640 nan 0.000 0.228 101 D C -2.225 174.092 176.300 0.028 0.000 1.183 101 D CA -1.462 52.482 54.000 -0.094 0.000 0.844 101 D CB 3.698 44.448 40.800 -0.083 0.000 1.555 101 D HN 0.221 8.687 8.370 0.161 0.000 0.453 102 V N 0.471 120.410 119.914 0.041 0.000 2.326 102 V HA 0.348 nan 4.120 nan 0.000 0.281 102 V C -0.700 175.366 176.094 -0.046 0.000 1.015 102 V CA -2.965 59.335 62.300 -0.000 0.000 0.823 102 V CB 1.076 32.979 31.823 0.133 0.000 1.009 102 V HN 0.352 8.554 8.190 0.021 0.000 0.436 103 P HA -0.211 nan 4.420 nan 0.000 0.217 103 P C -0.451 176.842 177.300 -0.011 0.000 1.162 103 P CA 2.388 65.427 63.100 -0.102 0.000 0.901 103 P CB 0.404 32.000 31.700 -0.174 0.000 0.793 104 D N -4.105 116.309 120.400 0.024 0.000 2.736 104 D HA 0.152 nan 4.640 nan 0.000 0.293 104 D C -0.100 176.260 176.300 0.099 0.000 1.241 104 D CA -2.250 51.802 54.000 0.087 0.000 0.965 104 D CB -0.646 40.233 40.800 0.133 0.000 0.992 104 D HN -0.272 8.096 8.370 -0.004 0.000 0.510 105 Y N 5.317 125.590 120.300 -0.046 0.000 2.139 105 Y HA -0.596 nan 4.550 nan 0.000 0.282 105 Y C 0.012 175.863 175.900 -0.082 0.000 1.179 105 Y CA 4.182 62.239 58.100 -0.072 0.000 1.161 105 Y CB 0.246 38.659 38.460 -0.079 0.000 0.970 105 Y HN -0.395 7.944 8.280 0.183 0.051 0.511 106 A N -3.437 119.481 122.820 0.163 0.000 1.933 106 A HA -0.372 nan 4.320 nan 0.000 0.218 106 A C 2.203 179.762 177.584 -0.043 0.000 1.175 106 A CA 3.122 55.199 52.037 0.067 0.000 0.628 106 A CB -1.337 17.706 19.000 0.072 0.000 0.814 106 A HN 0.440 8.670 8.150 0.179 0.028 0.444 107 S N -0.034 115.651 115.700 -0.025 0.000 2.387 107 S HA -0.217 nan 4.470 nan 0.000 0.226 107 S C 1.792 176.232 174.600 -0.266 0.000 1.026 107 S CA 3.461 61.617 58.200 -0.072 0.000 0.972 107 S CB 0.049 63.290 63.200 0.069 0.000 0.814 107 S HN -0.601 8.015 8.310 0.035 -0.285 0.477 108 L N 2.170 123.186 121.223 -0.346 0.000 2.017 108 L HA -0.319 nan 4.340 nan 0.000 0.208 108 L C 0.781 177.339 176.870 -0.521 0.000 1.073 108 L CA 2.993 57.476 54.840 -0.595 0.000 0.745 108 L CB -0.377 41.368 42.059 -0.524 0.000 0.894 108 L HN -0.353 7.761 8.230 -0.194 0.000 0.432 109 R N -1.726 118.472 120.500 -0.505 0.000 2.105 109 R HA -0.470 nan 4.340 nan 0.000 0.239 109 R C 2.196 178.310 176.300 -0.310 0.000 1.135 109 R CA 3.699 59.526 56.100 -0.456 0.000 0.967 109 R CB -0.355 29.698 30.300 -0.412 0.000 0.861 109 R HN 0.341 8.293 8.270 -0.531 0.000 0.442 110 S N -0.376 115.180 115.700 -0.240 0.000 2.345 110 S HA -0.249 nan 4.470 nan 0.000 0.220 110 S C 1.826 176.321 174.600 -0.174 0.000 1.031 110 S CA 3.222 61.325 58.200 -0.162 0.000 0.996 110 S CB -0.133 62.998 63.200 -0.115 0.000 0.882 110 S HN -0.652 7.417 8.310 -0.241 0.097 0.445 111 L N 0.987 122.055 121.223 -0.258 0.000 2.042 111 L HA -0.344 nan 4.340 nan 0.000 0.210 111 L C 1.999 178.724 176.870 -0.241 0.000 1.076 111 L CA 3.062 57.732 54.840 -0.284 0.000 0.749 111 L CB 0.093 41.854 42.059 -0.496 0.000 0.893 111 L HN 0.034 8.078 8.230 -0.309 0.000 0.432 112 V N -1.926 117.821 119.914 -0.278 0.000 2.323 112 V HA -0.408 nan 4.120 nan 0.000 0.244 112 V C 1.600 177.695 176.094 0.002 0.000 1.041 112 V CA 3.937 66.123 62.300 -0.190 0.000 1.025 112 V CB -1.088 30.559 31.823 -0.294 0.000 0.656 112 V HN -0.100 7.877 8.190 -0.355 0.000 0.451 113 A N -0.808 121.994 122.820 -0.029 0.000 1.917 113 A HA -0.351 nan 4.320 nan 0.000 0.219 113 A C 2.064 179.776 177.584 0.213 0.000 1.182 113 A CA 3.565 55.676 52.037 0.125 0.000 0.633 113 A CB -0.603 18.377 19.000 -0.033 0.000 0.819 113 A HN 0.085 8.078 8.150 -0.155 0.064 0.448 114 S N -4.552 111.182 115.700 0.057 0.000 2.528 114 S HA -0.130 nan 4.470 nan 0.000 0.219 114 S C 1.722 176.301 174.600 -0.036 0.000 0.985 114 S CA 2.333 60.555 58.200 0.037 0.000 0.914 114 S CB -0.266 62.942 63.200 0.014 0.000 0.776 114 S HN 0.130 8.435 8.310 -0.007 0.000 0.526 115 S N 1.998 117.656 115.700 -0.070 0.000 2.368 115 S HA -0.200 nan 4.470 nan 0.000 0.224 115 S C 1.303 175.743 174.600 -0.267 0.000 1.029 115 S CA 1.706 59.829 58.200 -0.128 0.000 0.988 115 S CB -0.090 63.041 63.200 -0.114 0.000 0.838 115 S HN -0.729 7.448 8.310 -0.051 0.102 0.462 116 G N 0.598 109.131 108.800 -0.445 0.000 2.136 116 G HA2 -0.327 nan 3.960 nan 0.000 0.242 116 G HA3 -0.327 nan 3.960 nan 0.000 0.242 116 G C -2.113 171.962 174.900 -1.375 0.000 0.989 116 G CA 0.613 45.005 45.100 -1.180 0.000 0.682 116 G HN -0.226 7.939 8.290 -0.208 0.000 0.522 117 T N -1.541 112.519 114.554 -0.823 0.000 2.956 117 T HA 0.485 nan 4.350 nan 0.000 0.312 117 T C -1.578 173.100 174.700 -0.035 0.000 1.151 117 T CA -0.685 61.162 62.100 -0.421 0.000 1.024 117 T CB 1.809 70.542 68.868 -0.225 0.000 1.140 117 T HN -0.581 7.312 8.240 -0.529 0.030 0.473 118 L N 4.306 125.641 121.223 0.187 0.000 2.910 118 L HA 0.353 nan 4.340 nan 0.000 0.252 118 L C -0.541 176.572 176.870 0.405 0.000 1.195 118 L CA -1.070 54.012 54.840 0.404 0.000 1.003 118 L CB 0.822 43.144 42.059 0.437 0.000 1.328 118 L HN 0.680 9.003 8.230 0.154 0.000 0.540 119 E N 0.925 121.254 120.200 0.215 0.000 2.606 119 E HA -0.299 nan 4.350 nan 0.000 0.248 119 E C -1.687 174.942 176.600 0.049 0.000 1.005 119 E CA 1.326 57.785 56.400 0.099 0.000 0.946 119 E CB -0.014 29.683 29.700 -0.006 0.000 0.928 119 E HN -0.674 7.698 8.360 0.138 0.071 0.494 120 F N 6.875 126.686 119.950 -0.231 0.000 2.482 120 F HA 0.578 nan 4.527 nan 0.000 0.331 120 F C -1.366 174.183 175.800 -0.418 0.000 1.115 120 F CA -1.237 56.468 58.000 -0.492 0.000 0.955 120 F CB 2.659 41.330 39.000 -0.548 0.000 1.136 120 F HN -0.242 8.394 8.300 0.085 -0.285 0.452 121 I N 7.668 127.488 120.570 -1.251 0.000 2.378 121 I HA 0.252 nan 4.170 nan 0.000 0.291 121 I C -1.128 174.362 176.117 -1.045 0.000 0.992 121 I CA -2.147 58.561 61.300 -0.988 0.000 1.154 121 I CB 1.696 38.942 38.000 -1.256 0.000 1.315 121 I HN 0.925 8.071 8.210 -1.773 0.000 0.448 122 T N 8.179 122.461 114.554 -0.453 0.000 2.856 122 T HA 0.209 nan 4.350 nan 0.000 0.292 122 T C -0.928 173.729 174.700 -0.071 0.000 0.980 122 T CA -0.436 61.563 62.100 -0.167 0.000 1.091 122 T CB 0.470 69.384 68.868 0.077 0.000 0.936 122 T HN 0.263 8.339 8.240 -0.274 0.000 0.503 123 E N 4.895 125.142 120.200 0.079 0.000 2.263 123 E HA 0.309 nan 4.350 nan 0.000 0.264 123 E C -0.087 176.542 176.600 0.050 0.000 0.923 123 E CA -1.483 54.938 56.400 0.034 0.000 0.802 123 E CB 3.174 32.873 29.700 -0.002 0.000 1.228 123 E HN 0.358 8.851 8.360 0.223 0.000 0.417 124 G N 1.666 110.415 108.800 -0.085 0.000 3.343 124 G HA2 0.153 nan 3.960 nan 0.000 0.264 124 G HA3 0.153 nan 3.960 nan 0.000 0.264 124 G C -0.808 174.002 174.900 -0.150 0.000 0.884 124 G CA -0.458 44.609 45.100 -0.054 0.000 1.916 124 G HN 0.502 8.709 8.290 -0.138 0.000 0.618 125 F N 2.566 122.488 119.950 -0.046 0.000 2.484 125 F HA -0.099 nan 4.527 nan 0.000 0.360 125 F C -0.066 175.449 175.800 -0.475 0.000 1.101 125 F CA 0.765 58.587 58.000 -0.297 0.000 1.251 125 F CB 1.001 39.874 39.000 -0.210 0.000 1.132 125 F HN -0.629 7.852 8.300 0.368 0.040 0.570 126 T N 5.473 119.749 114.554 -0.464 0.000 2.788 126 T HA 0.167 nan 4.350 nan 0.000 0.296 126 T C -0.774 173.632 174.700 -0.490 0.000 1.009 126 T CA -0.471 61.425 62.100 -0.340 0.000 0.949 126 T CB 0.263 69.020 68.868 -0.184 0.000 0.946 126 T HN 0.075 8.020 8.240 -0.492 0.000 0.453 127 W N 6.990 128.329 121.300 0.065 0.000 2.316 127 W HA 0.159 nan 4.660 nan 0.000 0.339 127 W C -0.023 176.488 176.519 -0.014 0.000 1.002 127 W CA -1.562 55.797 57.345 0.023 0.000 1.465 127 W CB -0.133 29.334 29.460 0.011 0.000 1.300 127 W HN 0.386 8.586 8.180 0.033 0.000 0.378 128 T N -0.127 114.487 114.554 0.100 0.000 2.749 128 T HA 0.263 nan 4.350 nan 0.000 0.295 128 T C 0.632 175.352 174.700 0.034 0.000 0.936 128 T CA -0.432 61.698 62.100 0.050 0.000 1.060 128 T CB -0.200 68.676 68.868 0.013 0.000 0.904 128 T HN 0.283 8.560 8.240 0.061 0.000 0.500 129 G N 4.171 112.975 108.800 0.007 0.000 2.163 129 G HA2 -0.314 nan 3.960 nan 0.000 0.213 129 G HA3 -0.314 nan 3.960 nan 0.000 0.213 129 G C -2.255 172.588 174.900 -0.094 0.000 0.991 129 G CA 0.091 45.174 45.100 -0.029 0.000 0.653 129 G HN 0.549 8.848 8.290 0.015 0.000 0.518 130 V N -5.998 113.855 119.914 -0.102 0.000 3.074 130 V HA 0.739 nan 4.120 nan 0.000 0.314 130 V C -0.765 175.264 176.094 -0.109 0.000 1.117 130 V CA -3.202 58.977 62.300 -0.201 0.000 1.014 130 V CB 2.209 33.818 31.823 -0.357 0.000 1.057 130 V HN -0.847 7.326 8.190 -0.028 0.000 0.438 131 T N 4.965 119.438 114.554 -0.134 0.000 2.749 131 T HA 0.291 nan 4.350 nan 0.000 0.295 131 T C -0.623 174.006 174.700 -0.118 0.000 0.936 131 T CA 0.080 62.115 62.100 -0.109 0.000 1.060 131 T CB 0.101 68.887 68.868 -0.136 0.000 0.904 131 T HN 0.431 8.473 8.240 -0.168 0.098 0.500 132 Q N 5.480 125.242 119.800 -0.064 0.000 2.237 132 Q HA 0.180 nan 4.340 nan 0.000 0.219 132 Q C 0.190 176.147 176.000 -0.072 0.000 0.999 132 Q CA 0.158 55.931 55.803 -0.051 0.000 0.959 132 Q CB 1.190 29.954 28.738 0.043 0.000 1.173 132 Q HN 0.358 8.607 8.270 -0.034 0.000 0.527 133 N N -4.394 114.282 118.700 -0.041 0.000 2.741 133 N HA -0.398 nan 4.740 nan 0.000 0.250 133 N C -0.222 175.230 175.510 -0.098 0.000 1.115 133 N CA 0.625 53.663 53.050 -0.021 0.000 0.724 133 N CB -1.328 37.163 38.487 0.007 0.000 1.090 133 N HN 0.340 9.041 8.380 -0.027 -0.337 0.558 134 G N -0.858 107.804 108.800 -0.230 0.000 2.484 134 G HA2 -0.140 nan 3.960 nan 0.000 0.235 134 G HA3 -0.140 nan 3.960 nan 0.000 0.235 134 G C -0.876 173.857 174.900 -0.278 0.000 1.282 134 G CA 0.244 45.067 45.100 -0.460 0.000 0.857 134 G HN -0.389 7.734 8.290 -0.220 0.034 0.571 135 G N -0.415 108.257 108.800 -0.214 0.000 2.866 135 G HA2 0.535 nan 3.960 nan 0.000 0.289 135 G HA3 0.535 nan 3.960 nan 0.000 0.289 135 G C -2.488 172.527 174.900 0.191 0.000 1.396 135 G CA -0.694 44.473 45.100 0.111 0.000 0.848 135 G HN -0.406 7.681 8.290 -0.339 0.000 0.515 136 S N -3.545 112.365 115.700 0.351 0.000 2.579 136 S HA 0.333 nan 4.470 nan 0.000 0.272 136 S C -0.612 174.111 174.600 0.205 0.000 1.141 136 S CA -1.779 56.632 58.200 0.353 0.000 0.843 136 S CB 1.869 65.475 63.200 0.677 0.000 1.122 136 S HN 0.245 8.728 8.310 0.353 0.039 0.468 137 N N 2.826 121.604 118.700 0.130 0.000 2.463 137 N HA -0.055 nan 4.740 nan 0.000 0.181 137 N C 0.528 176.065 175.510 0.045 0.000 1.078 137 N CA 1.480 54.573 53.050 0.070 0.000 0.902 137 N CB -0.225 38.286 38.487 0.041 0.000 0.970 137 N HN 0.515 8.974 8.380 0.132 0.000 0.451 138 A N -2.034 120.807 122.820 0.035 0.000 2.206 138 A HA -0.002 nan 4.320 nan 0.000 0.211 138 A C -0.505 177.083 177.584 0.007 0.000 1.158 138 A CA 0.890 52.910 52.037 -0.028 0.000 0.761 138 A CB 0.099 19.010 19.000 -0.149 0.000 0.801 138 A HN -0.332 7.833 8.150 0.071 0.028 0.473 139 c N -1.711 116.925 118.600 0.060 0.000 3.276 139 c HA 0.268 nan 4.570 nan 0.000 0.226 139 c C -1.684 172.432 174.090 0.043 0.000 1.502 139 c CA -1.869 54.468 56.329 0.013 0.000 1.488 139 c CB -1.622 40.870 42.510 -0.029 0.000 2.014 139 c HN -0.661 7.457 8.230 0.114 0.180 0.492 140 K N 2.190 122.615 120.400 0.043 0.000 2.453 140 K HA -0.202 nan 4.320 nan 0.000 0.280 140 K C -0.752 175.876 176.600 0.048 0.000 1.045 140 K CA 0.621 56.937 56.287 0.048 0.000 1.059 140 K CB 0.080 32.604 32.500 0.041 0.000 0.901 140 K HN -0.119 8.152 8.250 0.035 0.000 0.475 141 R N 7.662 128.192 120.500 0.051 0.000 2.275 141 R HA 0.080 nan 4.340 nan 0.000 0.326 141 R C -0.149 176.177 176.300 0.044 0.000 0.973 141 R CA -1.067 55.062 56.100 0.049 0.000 0.854 141 R CB 0.736 31.068 30.300 0.053 0.000 1.156 141 R HN -0.252 8.052 8.270 0.056 0.000 0.487 142 G N 8.233 117.059 108.800 0.042 0.000 2.556 142 G HA2 -0.344 nan 3.960 nan 0.000 0.283 142 G HA3 -0.344 nan 3.960 nan 0.000 0.283 142 G C -1.716 173.204 174.900 0.033 0.000 1.177 142 G CA 0.290 45.412 45.100 0.036 0.000 0.978 142 G HN 0.113 8.431 8.290 0.047 0.000 0.554 143 P HA 0.034 nan 4.420 nan 0.000 0.224 143 P C -0.567 176.749 177.300 0.027 0.000 1.157 143 P CA 0.486 63.601 63.100 0.025 0.000 0.799 143 P CB 0.679 32.392 31.700 0.021 0.000 0.809 144 G N -1.216 107.601 108.800 0.030 0.000 2.543 144 G HA2 0.085 nan 3.960 nan 0.000 0.290 144 G HA3 0.085 nan 3.960 nan 0.000 0.290 144 G C -0.622 174.303 174.900 0.041 0.000 1.310 144 G CA -1.594 43.524 45.100 0.031 0.000 1.025 144 G HN -0.658 7.606 8.290 0.031 0.045 0.502 145 S N -0.241 115.485 115.700 0.043 0.000 2.596 145 S HA 0.251 nan 4.470 nan 0.000 0.260 145 S C 0.051 174.702 174.600 0.085 0.000 1.336 145 S CA 1.521 59.760 58.200 0.066 0.000 0.993 145 S CB 0.479 63.714 63.200 0.057 0.000 0.923 145 S HN 0.161 8.491 8.310 0.033 0.000 0.567 146 G N -0.683 108.196 108.800 0.132 0.000 2.554 146 G HA2 0.255 nan 3.960 nan 0.000 0.306 146 G HA3 0.255 nan 3.960 nan 0.000 0.306 146 G C -3.234 171.839 174.900 0.288 0.000 1.320 146 G CA 0.458 45.652 45.100 0.157 0.000 0.800 146 G HN 0.395 8.779 8.290 0.157 0.000 0.481 147 F N -2.503 117.449 119.950 0.003 0.000 3.090 147 F HA 0.418 nan 4.527 nan 0.000 0.324 147 F C -2.084 173.632 175.800 -0.140 0.000 1.189 147 F CA -2.393 55.572 58.000 -0.060 0.000 0.907 147 F CB 3.729 42.807 39.000 0.131 0.000 1.445 147 F HN -0.195 8.225 8.300 0.200 0.000 0.500 148 F N 0.814 120.540 119.950 -0.374 0.000 2.538 148 F HA -0.031 nan 4.527 nan 0.000 0.371 148 F C 1.399 177.172 175.800 -0.044 0.000 1.087 148 F CA 0.740 58.590 58.000 -0.250 0.000 1.250 148 F CB -0.045 38.700 39.000 -0.425 0.000 1.110 148 F HN 0.058 7.627 8.300 -1.219 0.000 0.570 149 S N 5.492 121.253 115.700 0.102 0.000 2.400 149 S HA -0.382 nan 4.470 nan 0.000 0.232 149 S C 1.427 176.028 174.600 0.001 0.000 1.025 149 S CA 2.870 61.104 58.200 0.057 0.000 0.993 149 S CB -0.032 63.173 63.200 0.009 0.000 0.808 149 S HN 0.691 8.924 8.310 0.082 0.127 0.478 150 R N -0.554 119.909 120.500 -0.061 0.000 2.388 150 R HA 0.194 nan 4.340 nan 0.000 0.247 150 R C -1.741 174.574 176.300 0.024 0.000 0.931 150 R CA -0.749 55.209 56.100 -0.236 0.000 1.082 150 R CB 0.127 30.172 30.300 -0.426 0.000 1.135 150 R HN -0.602 7.642 8.270 0.000 0.027 0.525 151 L N -2.795 118.526 121.223 0.162 0.000 2.309 151 L HA 0.501 nan 4.340 nan 0.000 0.261 151 L C -2.508 174.550 176.870 0.314 0.000 1.021 151 L CA -1.431 53.556 54.840 0.245 0.000 0.823 151 L CB 4.010 46.220 42.059 0.253 0.000 1.366 151 L HN -0.544 7.737 8.230 0.199 0.068 0.423 152 N N -0.748 118.086 118.700 0.224 0.000 2.549 152 N HA 0.252 nan 4.740 nan 0.000 0.281 152 N C -2.223 173.314 175.510 0.046 0.000 1.084 152 N CA -0.770 52.358 53.050 0.130 0.000 0.862 152 N CB 2.064 40.584 38.487 0.054 0.000 1.333 152 N HN 0.183 8.663 8.380 0.167 0.000 0.523 153 W N 6.930 128.085 121.300 -0.241 0.000 2.437 153 W HA 0.252 nan 4.660 nan 0.000 0.312 153 W C -1.997 174.364 176.519 -0.263 0.000 1.242 153 W CA -1.989 55.139 57.345 -0.363 0.000 1.340 153 W CB 0.101 29.084 29.460 -0.795 0.000 1.327 153 W HN 0.401 8.620 8.180 0.065 0.000 0.476 154 L N 8.565 129.874 121.223 0.143 0.000 2.307 154 L HA 0.554 nan 4.340 nan 0.000 0.282 154 L C -1.094 175.886 176.870 0.183 0.000 1.051 154 L CA -0.639 54.197 54.840 -0.006 0.000 0.804 154 L CB 0.471 42.437 42.059 -0.155 0.000 1.197 154 L HN -0.399 7.970 8.230 0.232 0.000 0.431 155 T N -2.188 112.347 114.554 -0.032 0.000 2.864 155 T HA 0.650 nan 4.350 nan 0.000 0.289 155 T C -0.860 173.798 174.700 -0.070 0.000 1.082 155 T CA -2.131 59.963 62.100 -0.011 0.000 1.009 155 T CB 3.099 71.778 68.868 -0.315 0.000 1.234 155 T HN 0.418 8.572 8.240 -0.143 0.000 0.526 156 K N -0.988 119.416 120.400 0.008 0.000 2.336 156 K HA 0.098 nan 4.320 nan 0.000 0.262 156 K C -0.782 175.769 176.600 -0.083 0.000 0.992 156 K CA 0.351 56.626 56.287 -0.020 0.000 0.927 156 K CB 0.456 32.998 32.500 0.071 0.000 0.956 156 K HN 0.161 8.420 8.250 0.015 0.000 0.495 157 S N 1.523 117.178 115.700 -0.075 0.000 2.474 157 S HA 0.157 nan 4.470 nan 0.000 0.321 157 S C 0.360 174.941 174.600 -0.032 0.000 1.080 157 S CA -1.272 56.893 58.200 -0.060 0.000 1.106 157 S CB 0.438 63.605 63.200 -0.055 0.000 0.984 157 S HN -0.236 8.029 8.310 -0.075 0.000 0.464 158 G N 7.495 116.276 108.800 -0.032 0.000 2.846 158 G HA2 -0.401 nan 3.960 nan 0.000 0.317 158 G HA3 -0.401 nan 3.960 nan 0.000 0.317 158 G C 0.061 174.956 174.900 -0.009 0.000 1.210 158 G CA 1.536 46.625 45.100 -0.019 0.000 0.972 158 G HN 0.392 8.655 8.290 -0.044 0.000 0.567 159 S N 4.628 120.331 115.700 0.004 0.000 2.749 159 S HA 0.215 nan 4.470 nan 0.000 0.246 159 S C -1.790 172.833 174.600 0.039 0.000 1.023 159 S CA -0.151 58.060 58.200 0.017 0.000 1.012 159 S CB 1.310 64.519 63.200 0.015 0.000 0.942 159 S HN 0.218 8.531 8.310 0.004 0.000 0.531 160 T N 1.479 116.060 114.554 0.045 0.000 2.956 160 T HA 0.331 nan 4.350 nan 0.000 0.312 160 T C -2.810 171.953 174.700 0.107 0.000 1.151 160 T CA -0.502 61.645 62.100 0.079 0.000 1.024 160 T CB 2.588 71.490 68.868 0.055 0.000 1.140 160 T HN -0.503 7.752 8.240 0.025 0.000 0.473 161 Y N 4.264 124.591 120.300 0.045 0.000 2.338 161 Y HA 0.408 nan 4.550 nan 0.000 0.328 161 Y C -2.546 173.390 175.900 0.059 0.000 0.965 161 Y CA -4.196 53.943 58.100 0.064 0.000 1.208 161 Y CB 1.568 40.088 38.460 0.100 0.000 1.132 161 Y HN 0.344 8.773 8.280 0.248 0.000 0.469 162 P HA 0.048 nan 4.420 nan 0.000 0.277 162 P C -1.644 175.798 177.300 0.237 0.000 1.276 162 P CA -0.911 62.285 63.100 0.160 0.000 0.788 162 P CB 0.986 32.729 31.700 0.072 0.000 1.114 163 V N -0.877 119.128 119.914 0.152 0.000 2.389 163 V HA -0.007 nan 4.120 nan 0.000 0.264 163 V C -0.075 176.102 176.094 0.138 0.000 1.049 163 V CA -0.257 62.129 62.300 0.143 0.000 0.932 163 V CB -0.414 31.458 31.823 0.081 0.000 1.011 163 V HN -0.034 8.221 8.190 0.109 0.000 0.475 164 L N 8.782 130.119 121.223 0.191 0.000 2.380 164 L HA 0.112 nan 4.340 nan 0.000 0.273 164 L C -0.744 176.209 176.870 0.138 0.000 1.138 164 L CA 0.013 54.974 54.840 0.201 0.000 0.832 164 L CB 0.926 43.190 42.059 0.342 0.000 1.124 164 L HN 0.702 9.078 8.230 0.244 0.000 0.454 165 N N 3.324 122.077 118.700 0.088 0.000 2.710 165 N HA 0.175 nan 4.740 nan 0.000 0.244 165 N C -1.281 174.227 175.510 -0.003 0.000 1.321 165 N CA -0.092 52.980 53.050 0.037 0.000 0.758 165 N CB 0.900 39.397 38.487 0.016 0.000 1.284 165 N HN -0.035 8.392 8.380 0.078 0.000 0.530 166 V N -0.069 119.840 119.914 -0.009 0.000 2.994 166 V HA 0.745 nan 4.120 nan 0.000 0.318 166 V C -2.452 173.617 176.094 -0.042 0.000 1.085 166 V CA -2.670 59.583 62.300 -0.078 0.000 0.998 166 V CB 3.963 35.656 31.823 -0.216 0.000 1.063 166 V HN 0.365 8.578 8.190 0.040 0.000 0.447 167 T N 1.909 116.419 114.554 -0.073 0.000 2.916 167 T HA 0.553 nan 4.350 nan 0.000 0.305 167 T C -1.868 172.759 174.700 -0.122 0.000 1.119 167 T CA 0.085 62.143 62.100 -0.070 0.000 1.008 167 T CB 1.419 70.244 68.868 -0.072 0.000 1.129 167 T HN -0.108 8.062 8.240 -0.117 0.000 0.480 168 M N 6.078 125.614 119.600 -0.108 0.000 2.122 168 M HA 0.606 nan 4.480 nan 0.000 0.269 168 M C -2.905 173.352 176.300 -0.072 0.000 0.954 168 M CA -2.699 52.507 55.300 -0.156 0.000 0.998 168 M CB 3.994 36.462 32.600 -0.220 0.000 1.755 168 M HN 0.608 8.854 8.290 -0.074 0.000 0.459 169 P HA 0.208 nan 4.420 nan 0.000 0.275 169 P C -1.800 175.460 177.300 -0.067 0.000 1.227 169 P CA -0.546 62.516 63.100 -0.064 0.000 0.781 169 P CB 0.522 32.178 31.700 -0.074 0.000 0.906 170 N N 2.149 120.804 118.700 -0.076 0.000 2.558 170 N HA 0.088 nan 4.740 nan 0.000 0.233 170 N C -0.312 175.096 175.510 -0.170 0.000 1.038 170 N CA -1.337 51.628 53.050 -0.142 0.000 0.934 170 N CB 0.434 38.841 38.487 -0.132 0.000 1.175 170 N HN 0.213 8.556 8.380 -0.061 0.000 0.512 171 N N 4.651 123.238 118.700 -0.188 0.000 2.236 171 N HA 0.018 nan 4.740 nan 0.000 0.196 171 N C -0.269 175.111 175.510 -0.217 0.000 1.114 171 N CA 0.380 53.333 53.050 -0.162 0.000 0.859 171 N CB 1.468 39.888 38.487 -0.113 0.000 0.982 171 N HN 0.299 8.558 8.380 -0.201 0.000 0.493 172 D N 0.382 120.556 120.400 -0.377 0.000 2.478 172 D HA 0.138 nan 4.640 nan 0.000 0.269 172 D C -1.090 174.916 176.300 -0.489 0.000 1.232 172 D CA -0.261 53.423 54.000 -0.526 0.000 1.059 172 D CB 0.823 40.950 40.800 -1.121 0.000 1.104 172 D HN -0.514 7.738 8.370 -0.435 -0.144 0.566 173 N N -1.594 116.842 118.700 -0.440 0.000 2.328 173 N HA 0.071 nan 4.740 nan 0.000 0.247 173 N C -1.563 173.900 175.510 -0.079 0.000 1.165 173 N CA -0.214 52.726 53.050 -0.184 0.000 0.873 173 N CB -0.252 38.213 38.487 -0.036 0.000 1.125 173 N HN 0.257 8.366 8.380 -0.450 0.000 0.513 174 F N -3.641 116.287 119.950 -0.037 0.000 2.629 174 F HA 0.217 nan 4.527 nan 0.000 0.316 174 F C -1.839 173.928 175.800 -0.054 0.000 1.081 174 F CA -2.124 55.856 58.000 -0.032 0.000 0.954 174 F CB 2.037 41.025 39.000 -0.019 0.000 1.337 174 F HN -0.836 6.828 8.300 -0.944 0.069 0.474 175 D N 0.421 120.966 120.400 0.242 0.000 2.341 175 D HA 0.121 nan 4.640 nan 0.000 0.245 175 D C -0.854 175.560 176.300 0.189 0.000 1.106 175 D CA 0.074 54.161 54.000 0.144 0.000 0.905 175 D CB 1.129 42.003 40.800 0.125 0.000 1.202 175 D HN 0.048 8.565 8.370 0.245 0.000 0.426 176 K N 0.062 120.497 120.400 0.058 0.000 2.323 176 K HA 0.678 nan 4.320 nan 0.000 0.259 176 K C -1.414 175.217 176.600 0.052 0.000 0.947 176 K CA -1.262 54.987 56.287 -0.063 0.000 0.819 176 K CB 2.715 34.955 32.500 -0.434 0.000 1.109 176 K HN 0.325 8.608 8.250 0.055 0.000 0.429 177 L N 5.494 126.797 121.223 0.134 0.000 2.264 177 L HA 0.493 nan 4.340 nan 0.000 0.289 177 L C -2.145 174.892 176.870 0.280 0.000 1.044 177 L CA -0.915 54.078 54.840 0.255 0.000 0.807 177 L CB 1.700 43.902 42.059 0.238 0.000 1.192 177 L HN 0.404 8.748 8.230 0.191 0.000 0.425 178 Y N 7.270 127.863 120.300 0.489 0.000 2.328 178 Y HA 0.277 nan 4.550 nan 0.000 0.337 178 Y C -1.140 175.090 175.900 0.549 0.000 0.966 178 Y CA -1.213 57.215 58.100 0.545 0.000 1.136 178 Y CB 2.033 40.798 38.460 0.508 0.000 1.170 178 Y HN 0.986 9.647 8.280 0.634 0.000 0.470 179 I N 5.048 125.996 120.570 0.630 0.000 2.331 179 I HA 0.356 nan 4.170 nan 0.000 0.292 179 I C -1.090 175.264 176.117 0.395 0.000 0.998 179 I CA -1.996 59.519 61.300 0.359 0.000 1.267 179 I CB -0.179 37.947 38.000 0.208 0.000 1.386 179 I HN 0.372 9.007 8.210 0.708 0.000 0.476 180 W N 2.105 123.530 121.300 0.208 0.000 3.274 180 W HA 0.778 nan 4.660 nan 0.000 0.353 180 W C -2.456 174.133 176.519 0.117 0.000 1.147 180 W CA -1.922 55.501 57.345 0.130 0.000 1.054 180 W CB 2.200 31.722 29.460 0.103 0.000 1.510 180 W HN 0.354 8.358 8.180 -0.294 0.000 0.602 181 G N -3.478 105.587 108.800 0.440 0.000 2.548 181 G HA2 0.663 nan 3.960 nan 0.000 0.301 181 G HA3 0.663 nan 3.960 nan 0.000 0.301 181 G C -3.433 171.635 174.900 0.279 0.000 1.349 181 G CA 0.050 45.294 45.100 0.241 0.000 0.792 181 G HN -0.044 8.588 8.290 0.570 0.000 0.481 182 I N -1.413 119.236 120.570 0.132 0.000 2.686 182 I HA 0.644 nan 4.170 nan 0.000 0.295 182 I C -2.572 173.438 176.117 -0.179 0.000 1.114 182 I CA -2.102 59.178 61.300 -0.033 0.000 1.038 182 I CB 3.978 41.951 38.000 -0.045 0.000 1.238 182 I HN 0.006 8.288 8.210 0.119 0.000 0.420 183 H N 9.196 128.064 119.070 -0.337 0.000 2.552 183 H HA 0.307 nan 4.556 nan 0.000 0.311 183 H C -1.427 173.733 175.328 -0.280 0.000 1.071 183 H CA -1.546 54.334 56.048 -0.280 0.000 1.307 183 H CB 1.742 31.396 29.762 -0.181 0.000 1.416 183 H HN 0.170 8.344 8.280 -0.177 0.000 0.464 184 H N 8.050 126.949 119.070 -0.284 0.000 2.690 184 H HA 0.362 nan 4.556 nan 0.000 0.289 184 H C -2.083 173.016 175.328 -0.382 0.000 1.089 184 H CA -1.939 53.979 56.048 -0.217 0.000 1.299 184 H CB 0.557 30.269 29.762 -0.084 0.000 1.405 184 H HN 0.539 8.628 8.280 -0.318 0.000 0.463 185 P HA 0.073 nan 4.420 nan 0.000 0.274 185 P C -0.258 177.085 177.300 0.072 0.000 1.246 185 P CA -0.095 63.005 63.100 0.001 0.000 0.795 185 P CB 0.994 32.817 31.700 0.204 0.000 1.006 186 S N -0.582 115.186 115.700 0.114 0.000 2.406 186 S HA -0.031 nan 4.470 nan 0.000 0.224 186 S C -0.584 174.075 174.600 0.097 0.000 1.030 186 S CA 2.775 61.037 58.200 0.103 0.000 0.958 186 S CB 0.828 64.098 63.200 0.118 0.000 0.811 186 S HN 0.223 8.937 8.310 0.156 -0.311 0.489 187 T N -5.112 109.507 114.554 0.109 0.000 2.916 187 T HA 0.294 nan 4.350 nan 0.000 0.292 187 T C 0.207 174.964 174.700 0.095 0.000 1.055 187 T CA -2.338 59.817 62.100 0.093 0.000 1.009 187 T CB 3.572 72.494 68.868 0.089 0.000 1.118 187 T HN -0.797 7.521 8.240 0.130 0.000 0.497 188 N N 2.208 120.954 118.700 0.078 0.000 2.289 188 N HA -0.400 nan 4.740 nan 0.000 0.184 188 N C 1.757 177.312 175.510 0.076 0.000 1.016 188 N CA 3.929 57.024 53.050 0.076 0.000 0.872 188 N CB -0.224 38.298 38.487 0.058 0.000 0.973 188 N HN 0.539 8.960 8.380 0.068 0.000 0.433 189 Q N 0.232 120.073 119.800 0.069 0.000 2.050 189 Q HA -0.277 nan 4.340 nan 0.000 0.202 189 Q C 1.622 177.664 176.000 0.069 0.000 0.980 189 Q CA 3.639 59.478 55.803 0.061 0.000 0.840 189 Q CB -0.399 28.372 28.738 0.055 0.000 0.898 189 Q HN 0.289 8.581 8.270 0.068 0.019 0.424 190 E N -0.345 119.912 120.200 0.095 0.000 2.097 190 E HA -0.475 nan 4.350 nan 0.000 0.196 190 E C 2.002 178.676 176.600 0.122 0.000 1.000 190 E CA 3.155 59.625 56.400 0.117 0.000 0.804 190 E CB -0.258 29.551 29.700 0.181 0.000 0.740 190 E HN -0.305 8.047 8.360 0.100 0.067 0.454 191 Q N -1.217 118.680 119.800 0.162 0.000 2.030 191 Q HA -0.332 nan 4.340 nan 0.000 0.204 191 Q C 2.345 178.429 176.000 0.139 0.000 0.986 191 Q CA 3.171 59.108 55.803 0.223 0.000 0.843 191 Q CB -0.273 28.575 28.738 0.183 0.000 0.904 191 Q HN -0.161 8.114 8.270 0.146 0.083 0.420 192 T N -2.870 111.734 114.554 0.083 0.000 2.904 192 T HA -0.144 nan 4.350 nan 0.000 0.267 192 T C 3.054 177.761 174.700 0.011 0.000 1.059 192 T CA 3.534 65.667 62.100 0.054 0.000 1.137 192 T CB -0.907 67.990 68.868 0.048 0.000 0.879 192 T HN -0.276 8.013 8.240 0.081 0.000 0.467 193 S N 3.984 119.678 115.700 -0.010 0.000 2.359 193 S HA -0.348 nan 4.470 nan 0.000 0.224 193 S C 2.021 176.543 174.600 -0.130 0.000 1.035 193 S CA 4.191 62.361 58.200 -0.049 0.000 1.018 193 S CB -0.263 62.916 63.200 -0.037 0.000 0.876 193 S HN 0.223 8.541 8.310 0.014 0.000 0.448 194 L N -0.050 121.018 121.223 -0.259 0.000 2.102 194 L HA -0.200 nan 4.340 nan 0.000 0.202 194 L C 1.546 178.106 176.870 -0.518 0.000 1.076 194 L CA 3.462 57.965 54.840 -0.562 0.000 0.761 194 L CB 0.622 42.058 42.059 -1.037 0.000 0.921 194 L HN 0.016 8.125 8.230 -0.202 0.000 0.444 195 Y N -6.684 113.671 120.300 0.093 0.000 2.481 195 Y HA 0.048 nan 4.550 nan 0.000 0.247 195 Y C 0.877 176.797 175.900 0.033 0.000 1.151 195 Y CA 0.295 58.428 58.100 0.054 0.000 1.238 195 Y CB -0.261 38.112 38.460 -0.145 0.000 1.179 195 Y HN 0.236 8.382 8.280 -0.224 0.000 0.524 196 V N -2.466 117.519 119.914 0.119 0.000 0.558 196 V HA -0.634 nan 4.120 nan 0.000 0.092 196 V C 0.486 176.626 176.094 0.078 0.000 2.022 196 V CA 2.994 65.350 62.300 0.093 0.000 3.478 196 V CB -1.104 30.791 31.823 0.120 0.000 0.770 196 V HN -0.398 7.740 8.190 0.060 0.088 0.801 197 Q N -0.290 119.550 119.800 0.066 0.000 2.304 197 Q HA -0.059 nan 4.340 nan 0.000 0.301 197 Q C -0.346 175.681 176.000 0.045 0.000 1.063 197 Q CA 0.272 56.096 55.803 0.035 0.000 0.947 197 Q CB 0.513 29.245 28.738 -0.010 0.000 1.201 197 Q HN -0.179 8.084 8.270 0.072 0.050 0.389 198 A N 3.201 126.044 122.820 0.038 0.000 2.235 198 A HA -0.044 nan 4.320 nan 0.000 0.208 198 A C -0.875 176.731 177.584 0.037 0.000 1.172 198 A CA 1.159 53.223 52.037 0.045 0.000 0.786 198 A CB 0.209 19.232 19.000 0.038 0.000 0.804 198 A HN 0.169 8.338 8.150 0.032 0.000 0.479 199 S N -3.190 112.518 115.700 0.014 0.000 2.750 199 S HA 0.101 nan 4.470 nan 0.000 0.276 199 S C -0.688 173.886 174.600 -0.044 0.000 1.165 199 S CA -0.334 57.865 58.200 -0.002 0.000 1.047 199 S CB 1.208 64.408 63.200 0.001 0.000 1.056 199 S HN -0.764 7.489 8.310 0.007 0.061 0.481 200 G N 2.767 111.519 108.800 -0.079 0.000 2.563 200 G HA2 0.312 nan 3.960 nan 0.000 0.283 200 G HA3 0.312 nan 3.960 nan 0.000 0.283 200 G C -2.035 172.790 174.900 -0.125 0.000 1.309 200 G CA -0.548 44.454 45.100 -0.163 0.000 1.022 200 G HN 0.163 8.420 8.290 -0.056 0.000 0.501 201 R N -1.935 118.475 120.500 -0.149 0.000 2.633 201 R HA 0.266 nan 4.340 nan 0.000 0.255 201 R C -2.224 174.000 176.300 -0.127 0.000 1.106 201 R CA 0.334 56.368 56.100 -0.110 0.000 0.959 201 R CB 3.274 33.525 30.300 -0.081 0.000 1.259 201 R HN -0.343 7.805 8.270 -0.204 0.000 0.453 202 V N 6.177 126.014 119.914 -0.127 0.000 2.577 202 V HA 0.635 nan 4.120 nan 0.000 0.303 202 V C -2.022 173.950 176.094 -0.204 0.000 1.042 202 V CA -0.902 61.297 62.300 -0.170 0.000 0.872 202 V CB 3.325 35.055 31.823 -0.155 0.000 0.998 202 V HN 0.607 8.731 8.190 -0.110 0.000 0.423 203 T N 9.428 123.845 114.554 -0.229 0.000 2.815 203 T HA 0.601 nan 4.350 nan 0.000 0.289 203 T C -1.861 172.647 174.700 -0.321 0.000 1.000 203 T CA -0.573 61.394 62.100 -0.221 0.000 0.958 203 T CB 1.035 69.823 68.868 -0.133 0.000 0.944 203 T HN 0.508 8.626 8.240 -0.203 0.000 0.442 204 V N 7.770 127.433 119.914 -0.418 0.000 2.459 204 V HA 0.822 nan 4.120 nan 0.000 0.295 204 V C -1.841 174.126 176.094 -0.212 0.000 1.029 204 V CA -1.746 60.282 62.300 -0.454 0.000 0.874 204 V CB 1.651 32.929 31.823 -0.908 0.000 0.985 204 V HN 0.848 8.825 8.190 -0.354 0.000 0.438 205 S N 5.759 121.370 115.700 -0.147 0.000 2.638 205 S HA 0.885 nan 4.470 nan 0.000 0.274 205 S C -1.321 173.250 174.600 -0.049 0.000 1.157 205 S CA -1.283 56.872 58.200 -0.076 0.000 0.826 205 S CB 3.325 66.484 63.200 -0.069 0.000 1.139 205 S HN 0.491 8.702 8.310 -0.164 0.000 0.474 206 T N -5.264 109.278 114.554 -0.021 0.000 2.693 206 T HA 0.593 nan 4.350 nan 0.000 0.278 206 T C -0.000 174.694 174.700 -0.009 0.000 0.994 206 T CA -1.767 60.329 62.100 -0.007 0.000 1.033 206 T CB 2.939 71.821 68.868 0.023 0.000 1.342 206 T HN 0.367 8.596 8.240 -0.018 0.000 0.538 207 R N -0.315 120.182 120.500 -0.005 0.000 2.148 207 R HA -0.134 nan 4.340 nan 0.000 0.227 207 R C 1.707 178.006 176.300 -0.001 0.000 1.103 207 R CA 2.799 58.896 56.100 -0.006 0.000 0.983 207 R CB 0.524 30.820 30.300 -0.006 0.000 0.874 207 R HN 0.268 9.019 8.270 -0.001 -0.481 0.451 208 R N -3.350 117.154 120.500 0.006 0.000 2.189 208 R HA 0.003 nan 4.340 nan 0.000 0.203 208 R C 0.026 176.330 176.300 0.007 0.000 1.012 208 R CA 0.924 57.031 56.100 0.010 0.000 1.015 208 R CB 0.810 31.123 30.300 0.022 0.000 0.938 208 R HN 0.077 8.323 8.270 0.011 0.031 0.472 209 S N -2.653 113.049 115.700 0.004 0.000 2.671 209 S HA 0.308 nan 4.470 nan 0.000 0.277 209 S C -2.250 172.342 174.600 -0.013 0.000 1.165 209 S CA -1.010 57.189 58.200 -0.002 0.000 0.822 209 S CB 2.538 65.740 63.200 0.003 0.000 1.150 209 S HN -0.580 7.732 8.310 0.003 0.000 0.479 210 Q N -3.543 116.245 119.800 -0.019 0.000 2.426 210 Q HA 0.580 nan 4.340 nan 0.000 0.278 210 Q C -1.763 174.221 176.000 -0.027 0.000 1.007 210 Q CA -0.524 55.259 55.803 -0.033 0.000 0.850 210 Q CB 3.341 32.056 28.738 -0.039 0.000 1.427 210 Q HN 0.049 8.309 8.270 -0.017 0.000 0.391 211 Q N 0.260 120.040 119.800 -0.033 0.000 2.304 211 Q HA 0.392 nan 4.340 nan 0.000 0.270 211 Q C -1.923 174.039 176.000 -0.063 0.000 1.035 211 Q CA -0.405 55.389 55.803 -0.016 0.000 0.781 211 Q CB 4.498 33.285 28.738 0.082 0.000 1.261 211 Q HN 0.485 8.719 8.270 -0.061 0.000 0.444 212 T N 5.953 120.468 114.554 -0.064 0.000 2.809 212 T HA 0.701 nan 4.350 nan 0.000 0.284 212 T C -0.992 173.662 174.700 -0.077 0.000 0.992 212 T CA -0.642 61.408 62.100 -0.082 0.000 0.957 212 T CB 0.632 69.461 68.868 -0.065 0.000 0.942 212 T HN 0.083 8.294 8.240 -0.049 0.000 0.439 213 I N 6.687 127.200 120.570 -0.095 0.000 2.474 213 I HA 0.343 nan 4.170 nan 0.000 0.294 213 I C -1.949 174.140 176.117 -0.045 0.000 1.005 213 I CA -1.575 59.674 61.300 -0.085 0.000 1.113 213 I CB 3.494 41.371 38.000 -0.204 0.000 1.289 213 I HN 0.874 9.022 8.210 -0.103 0.000 0.436 214 I N 0.330 120.898 120.570 -0.003 0.000 2.493 214 I HA 0.660 nan 4.170 nan 0.000 0.298 214 I C -2.068 174.083 176.117 0.057 0.000 0.998 214 I CA -3.831 57.468 61.300 -0.003 0.000 1.137 214 I CB 1.700 39.699 38.000 -0.002 0.000 1.310 214 I HN -0.121 8.102 8.210 0.021 0.000 0.445 215 P HA 0.085 nan 4.420 nan 0.000 0.274 215 P C -2.197 175.253 177.300 0.251 0.000 1.260 215 P CA -0.464 62.710 63.100 0.123 0.000 0.793 215 P CB 0.785 32.455 31.700 -0.050 0.000 1.048 216 N N -1.404 117.559 118.700 0.438 0.000 2.480 216 N HA 0.265 nan 4.740 nan 0.000 0.289 216 N C -0.929 174.647 175.510 0.110 0.000 1.073 216 N CA -0.492 52.642 53.050 0.140 0.000 0.885 216 N CB 3.194 41.661 38.487 -0.033 0.000 1.421 216 N HN 0.205 9.205 8.380 1.034 0.000 0.503 217 I N 2.790 123.407 120.570 0.079 0.000 2.395 217 I HA 0.256 nan 4.170 nan 0.000 0.289 217 I C 0.096 176.242 176.117 0.048 0.000 1.023 217 I CA 0.509 61.852 61.300 0.072 0.000 1.350 217 I CB 0.388 38.433 38.000 0.074 0.000 1.409 217 I HN 0.420 8.671 8.210 0.068 0.000 0.507 218 G N 5.807 114.636 108.800 0.049 0.000 2.340 218 G HA2 -0.084 nan 3.960 nan 0.000 0.298 218 G HA3 -0.084 nan 3.960 nan 0.000 0.298 218 G C -2.671 172.258 174.900 0.047 0.000 1.498 218 G CA -0.162 44.962 45.100 0.039 0.000 0.847 218 G HN -0.071 8.255 8.290 0.060 0.000 0.594 219 S N 0.497 116.228 115.700 0.052 0.000 2.523 219 S HA 0.548 nan 4.470 nan 0.000 0.275 219 S C -0.542 174.090 174.600 0.053 0.000 1.281 219 S CA -0.395 57.845 58.200 0.067 0.000 1.050 219 S CB 0.843 64.091 63.200 0.079 0.000 0.937 219 S HN 0.005 8.343 8.310 0.046 0.000 0.492 220 R N 4.187 124.723 120.500 0.060 0.000 2.843 220 R HA 0.579 nan 4.340 nan 0.000 0.232 220 R C -2.224 174.123 176.300 0.078 0.000 1.305 220 R CA -2.822 53.306 56.100 0.046 0.000 1.096 220 R CB -0.252 30.065 30.300 0.028 0.000 1.455 220 R HN -0.225 8.088 8.270 0.071 0.000 0.520 221 P HA -0.019 nan 4.420 nan 0.000 0.271 221 P C -0.719 176.686 177.300 0.175 0.000 1.216 221 P CA -0.559 62.609 63.100 0.115 0.000 0.776 221 P CB 0.460 32.204 31.700 0.074 0.000 0.881 222 W N 2.684 123.980 121.300 -0.007 0.000 2.520 222 W HA -0.107 nan 4.660 nan 0.000 0.337 222 W C -1.472 175.037 176.519 -0.018 0.000 1.406 222 W CA 1.442 58.782 57.345 -0.009 0.000 1.318 222 W CB 0.395 29.851 29.460 -0.006 0.000 1.338 222 W HN 0.096 8.497 8.180 0.369 0.000 0.570 223 V N 9.587 129.442 119.914 -0.099 0.000 2.482 223 V HA 0.174 nan 4.120 nan 0.000 0.295 223 V C -0.714 175.214 176.094 -0.277 0.000 1.026 223 V CA -0.905 61.332 62.300 -0.104 0.000 0.856 223 V CB 2.273 34.056 31.823 -0.067 0.000 1.001 223 V HN 0.686 8.629 8.190 -0.232 0.108 0.424 224 R N 7.364 127.740 120.500 -0.207 0.000 3.322 224 R HA -0.378 nan 4.340 nan 0.000 0.253 224 R C -0.424 175.614 176.300 -0.438 0.000 0.987 224 R CA 0.556 56.522 56.100 -0.223 0.000 0.666 224 R CB -1.482 28.728 30.300 -0.150 0.000 1.072 224 R HN 0.807 9.030 8.270 -0.078 0.000 0.447 225 G N -6.591 101.686 108.800 -0.873 0.000 2.179 225 G HA2 -0.395 nan 3.960 nan 0.000 0.260 225 G HA3 -0.395 nan 3.960 nan 0.000 0.260 225 G C -1.212 172.753 174.900 -1.557 0.000 0.977 225 G CA 0.075 44.377 45.100 -1.331 0.000 0.641 225 G HN -0.114 7.582 8.290 -0.972 0.011 0.533 226 L N -1.004 119.596 121.223 -1.038 0.000 2.342 226 L HA 0.341 nan 4.340 nan 0.000 0.271 226 L C -0.115 176.562 176.870 -0.322 0.000 1.008 226 L CA -1.192 53.291 54.840 -0.595 0.000 0.818 226 L CB 2.353 44.116 42.059 -0.493 0.000 1.296 226 L HN -0.373 7.144 8.230 -0.865 0.194 0.427 227 S N 1.209 116.852 115.700 -0.095 0.000 2.523 227 S HA 0.041 nan 4.470 nan 0.000 0.217 227 S C -0.384 174.254 174.600 0.063 0.000 0.996 227 S CA 0.828 59.056 58.200 0.046 0.000 0.921 227 S CB 0.860 64.140 63.200 0.133 0.000 0.829 227 S HN 0.621 8.884 8.310 -0.079 0.000 0.495 228 S N 3.190 118.943 115.700 0.089 0.000 2.645 228 S HA 0.385 nan 4.470 nan 0.000 0.266 228 S C -0.424 174.294 174.600 0.196 0.000 1.258 228 S CA 0.516 58.806 58.200 0.149 0.000 0.990 228 S CB 0.950 64.332 63.200 0.305 0.000 0.967 228 S HN -0.234 8.115 8.310 0.066 0.000 0.556 229 R N -2.458 118.175 120.500 0.221 0.000 2.774 229 R HA 0.686 nan 4.340 nan 0.000 0.272 229 R C -1.987 174.497 176.300 0.308 0.000 1.000 229 R CA -2.295 53.979 56.100 0.290 0.000 0.906 229 R CB 4.445 34.863 30.300 0.197 0.000 1.227 229 R HN -0.067 8.271 8.270 0.113 0.000 0.468 230 I N -3.179 117.582 120.570 0.319 0.000 2.530 230 I HA 0.801 nan 4.170 nan 0.000 0.297 230 I C -1.486 174.745 176.117 0.190 0.000 1.011 230 I CA -2.274 59.132 61.300 0.176 0.000 1.107 230 I CB 2.776 40.820 38.000 0.074 0.000 1.285 230 I HN 0.257 8.696 8.210 0.381 0.000 0.436 231 S N 3.918 119.710 115.700 0.154 0.000 2.475 231 S HA 0.652 nan 4.470 nan 0.000 0.298 231 S C -0.994 173.551 174.600 -0.092 0.000 1.119 231 S CA -0.986 57.262 58.200 0.080 0.000 1.085 231 S CB 1.441 64.757 63.200 0.194 0.000 1.028 231 S HN 0.064 8.436 8.310 0.103 0.000 0.489 232 I N 3.780 124.191 120.570 -0.265 0.000 2.396 232 I HA 0.352 nan 4.170 nan 0.000 0.292 232 I C -1.483 174.197 176.117 -0.729 0.000 0.999 232 I CA -1.337 59.745 61.300 -0.364 0.000 1.310 232 I CB -0.173 37.660 38.000 -0.279 0.000 1.404 232 I HN 0.362 8.455 8.210 -0.195 0.000 0.496 233 Y N 4.025 123.954 120.300 -0.620 0.000 2.662 233 Y HA 0.299 nan 4.550 nan 0.000 0.335 233 Y C -1.813 173.686 175.900 -0.668 0.000 1.066 233 Y CA -1.765 55.834 58.100 -0.835 0.000 1.116 233 Y CB 4.546 42.001 38.460 -1.675 0.000 1.308 233 Y HN 0.437 8.390 8.280 -0.546 0.000 0.502 234 W N -3.632 117.480 121.300 -0.315 0.000 3.107 234 W HA 0.661 nan 4.660 nan 0.000 0.331 234 W C -2.098 174.564 176.519 0.239 0.000 1.204 234 W CA -1.989 55.331 57.345 -0.042 0.000 1.184 234 W CB 3.040 32.480 29.460 -0.033 0.000 1.421 234 W HN -0.012 7.862 8.180 -0.511 0.000 0.544 235 T N 2.503 117.421 114.554 0.606 0.000 2.971 235 T HA 0.323 nan 4.350 nan 0.000 0.304 235 T C -1.848 173.177 174.700 0.542 0.000 1.038 235 T CA -0.370 62.011 62.100 0.467 0.000 1.007 235 T CB 2.708 71.866 68.868 0.484 0.000 1.055 235 T HN 0.564 9.231 8.240 0.713 0.000 0.451 236 I N 4.794 125.630 120.570 0.444 0.000 2.392 236 I HA 0.688 nan 4.170 nan 0.000 0.295 236 I C -0.732 175.556 176.117 0.285 0.000 0.985 236 I CA -0.501 61.026 61.300 0.378 0.000 1.221 236 I CB 1.775 39.984 38.000 0.348 0.000 1.366 236 I HN 0.183 8.599 8.210 0.343 0.000 0.467 237 V N 7.635 127.704 119.914 0.258 0.000 2.409 237 V HA 0.278 nan 4.120 nan 0.000 0.291 237 V C -1.120 175.031 176.094 0.095 0.000 1.020 237 V CA -1.635 60.778 62.300 0.187 0.000 0.848 237 V CB 1.422 33.403 31.823 0.263 0.000 0.990 237 V HN 0.872 9.105 8.190 0.248 0.107 0.430 238 K N 7.086 127.525 120.400 0.064 0.000 2.138 238 K HA 0.390 nan 4.320 nan 0.000 0.251 238 K C -2.146 174.438 176.600 -0.026 0.000 1.015 238 K CA -1.915 54.388 56.287 0.027 0.000 0.917 238 K CB 0.185 32.706 32.500 0.034 0.000 1.021 238 K HN 0.267 8.558 8.250 0.069 0.000 0.485 239 P HA -0.219 nan 4.420 nan 0.000 0.268 239 P C -0.569 176.686 177.300 -0.074 0.000 1.204 239 P CA 0.980 64.013 63.100 -0.111 0.000 0.768 239 P CB -0.206 31.426 31.700 -0.113 0.000 0.842 240 G N 4.012 112.760 108.800 -0.086 0.000 2.199 240 G HA2 -0.519 nan 3.960 nan 0.000 0.254 240 G HA3 -0.519 nan 3.960 nan 0.000 0.254 240 G C -0.798 174.076 174.900 -0.043 0.000 0.982 240 G CA 0.250 45.313 45.100 -0.061 0.000 0.632 240 G HN 0.479 8.698 8.290 -0.118 0.000 0.529 241 D N -0.377 120.003 120.400 -0.034 0.000 2.478 241 D HA 0.293 nan 4.640 nan 0.000 0.274 241 D C -1.779 174.510 176.300 -0.018 0.000 1.234 241 D CA -0.519 53.471 54.000 -0.015 0.000 1.069 241 D CB 3.036 43.841 40.800 0.008 0.000 1.113 241 D HN -0.519 7.755 8.370 -0.040 0.072 0.571 242 V N -1.669 118.238 119.914 -0.011 0.000 2.932 242 V HA 0.485 nan 4.120 nan 0.000 0.307 242 V C -1.903 174.179 176.094 -0.020 0.000 1.147 242 V CA -2.001 60.286 62.300 -0.021 0.000 0.951 242 V CB 3.370 35.172 31.823 -0.035 0.000 1.031 242 V HN -0.170 8.018 8.190 -0.004 0.000 0.426 243 L N 8.731 129.931 121.223 -0.037 0.000 2.312 243 L HA 0.532 nan 4.340 nan 0.000 0.281 243 L C -1.796 175.027 176.870 -0.078 0.000 1.070 243 L CA -0.688 54.103 54.840 -0.081 0.000 0.805 243 L CB 2.558 44.494 42.059 -0.206 0.000 1.174 243 L HN 0.398 8.502 8.230 -0.035 0.105 0.434 244 V N 7.824 127.687 119.914 -0.085 0.000 2.444 244 V HA 0.525 nan 4.120 nan 0.000 0.294 244 V C -1.440 174.591 176.094 -0.105 0.000 1.022 244 V CA -1.129 61.127 62.300 -0.073 0.000 0.850 244 V CB 2.075 33.861 31.823 -0.061 0.000 0.992 244 V HN 0.521 8.654 8.190 -0.094 0.000 0.426 245 I N 8.091 128.619 120.570 -0.070 0.000 2.339 245 I HA 0.467 nan 4.170 nan 0.000 0.290 245 I C -2.192 173.908 176.117 -0.029 0.000 0.994 245 I CA -0.863 60.376 61.300 -0.103 0.000 1.191 245 I CB 1.449 39.436 38.000 -0.021 0.000 1.343 245 I HN 0.714 8.913 8.210 -0.020 0.000 0.458 246 N N 8.595 127.249 118.700 -0.077 0.000 2.399 246 N HA 0.544 nan 4.740 nan 0.000 0.284 246 N C -2.423 173.066 175.510 -0.035 0.000 1.025 246 N CA -0.731 52.305 53.050 -0.024 0.000 0.885 246 N CB 3.307 41.770 38.487 -0.040 0.000 1.339 246 N HN 0.458 8.746 8.380 -0.153 0.000 0.487 247 S N 3.668 119.385 115.700 0.028 0.000 2.607 247 S HA 0.584 nan 4.470 nan 0.000 0.273 247 S C -2.518 172.123 174.600 0.070 0.000 1.148 247 S CA -1.291 56.913 58.200 0.006 0.000 0.833 247 S CB 2.894 66.090 63.200 -0.007 0.000 1.130 247 S HN 0.536 8.897 8.310 0.084 0.000 0.470 248 N N 1.829 120.509 118.700 -0.032 0.000 2.118 248 N HA 0.306 nan 4.740 nan 0.000 0.226 248 N C -1.286 173.999 175.510 -0.374 0.000 1.305 248 N CA -1.246 51.770 53.050 -0.057 0.000 0.890 248 N CB 3.111 41.571 38.487 -0.045 0.000 1.118 248 N HN -0.144 8.173 8.380 -0.105 0.000 0.511 249 G N -1.616 106.815 108.800 -0.615 0.000 2.368 249 G HA2 -0.021 nan 3.960 nan 0.000 0.303 249 G HA3 -0.021 nan 3.960 nan 0.000 0.303 249 G C -1.977 172.481 174.900 -0.738 0.000 1.590 249 G CA 0.271 44.760 45.100 -1.018 0.000 0.938 249 G HN -0.543 7.532 8.290 -0.358 0.000 0.675 250 N N -4.086 113.927 118.700 -1.144 0.000 2.909 250 N HA -0.461 nan 4.740 nan 0.000 0.242 250 N C -0.872 174.393 175.510 -0.408 0.000 0.975 250 N CA 1.758 54.184 53.050 -1.039 0.000 0.921 250 N CB -0.703 37.398 38.487 -0.644 0.000 1.112 250 N HN 0.482 8.001 8.380 -1.436 0.000 0.581 251 L N -0.512 120.585 121.223 -0.210 0.000 2.416 251 L HA 0.171 nan 4.340 nan 0.000 0.272 251 L C -1.716 175.120 176.870 -0.056 0.000 1.161 251 L CA 1.022 55.805 54.840 -0.095 0.000 0.845 251 L CB 0.809 42.810 42.059 -0.096 0.000 1.119 251 L HN -0.889 7.187 8.230 -0.177 0.047 0.464 252 I N 6.835 127.394 120.570 -0.018 0.000 2.371 252 I HA 0.273 nan 4.170 nan 0.000 0.282 252 I C -1.428 174.704 176.117 0.026 0.000 1.031 252 I CA -2.934 58.368 61.300 0.003 0.000 1.180 252 I CB -1.497 36.525 38.000 0.035 0.000 1.336 252 I HN 0.125 8.363 8.210 0.047 0.000 0.467 253 A N 8.718 131.460 122.820 -0.130 0.000 2.351 253 A HA 0.428 nan 4.320 nan 0.000 0.257 253 A C -2.590 174.985 177.584 -0.015 0.000 1.087 253 A CA -2.425 49.476 52.037 -0.228 0.000 0.798 253 A CB -0.091 18.450 19.000 -0.766 0.000 1.033 253 A HN 0.680 8.721 8.150 -0.182 0.000 0.488 254 P HA 0.183 nan 4.420 nan 0.000 0.274 254 P C -0.700 176.729 177.300 0.214 0.000 1.231 254 P CA -0.318 62.913 63.100 0.218 0.000 0.790 254 P CB 0.745 32.661 31.700 0.360 0.000 0.951 255 R N -1.442 119.329 120.500 0.451 0.000 2.334 255 R HA 0.158 nan 4.340 nan 0.000 0.216 255 R C -0.459 176.221 176.300 0.633 0.000 0.905 255 R CA 0.474 56.897 56.100 0.537 0.000 1.064 255 R CB 1.291 31.886 30.300 0.492 0.000 1.046 255 R HN -0.222 8.352 8.270 0.507 0.000 0.508 256 G N -3.565 105.610 108.800 0.625 0.000 2.367 256 G HA2 0.147 nan 3.960 nan 0.000 0.272 256 G HA3 0.147 nan 3.960 nan 0.000 0.272 256 G C -3.118 171.765 174.900 -0.030 0.000 1.271 256 G CA 0.204 45.427 45.100 0.206 0.000 0.893 256 G HN -0.539 8.135 8.290 0.720 0.048 0.485 257 Y N -4.650 115.249 120.300 -0.669 0.000 2.536 257 Y HA 0.956 nan 4.550 nan 0.000 0.347 257 Y C -1.865 173.708 175.900 -0.544 0.000 1.000 257 Y CA -3.482 54.284 58.100 -0.557 0.000 1.051 257 Y CB 2.551 40.623 38.460 -0.647 0.000 1.259 257 Y HN -0.104 7.478 8.280 -1.163 0.000 0.468 258 F N 0.915 120.956 119.950 0.151 0.000 2.385 258 F HA 0.462 nan 4.527 nan 0.000 0.336 258 F C -0.633 175.284 175.800 0.195 0.000 1.100 258 F CA -0.581 57.519 58.000 0.167 0.000 1.116 258 F CB 1.970 41.075 39.000 0.176 0.000 1.166 258 F HN 0.573 9.158 8.300 0.475 0.000 0.511 259 K N 0.966 121.519 120.400 0.255 0.000 2.118 259 K HA 0.621 nan 4.320 nan 0.000 0.267 259 K C -0.901 175.748 176.600 0.082 0.000 0.991 259 K CA -1.172 55.215 56.287 0.166 0.000 0.916 259 K CB 1.346 33.793 32.500 -0.088 0.000 1.041 259 K HN 0.146 8.492 8.250 0.161 0.000 0.455 260 M N 2.294 121.929 119.600 0.058 0.000 2.423 260 M HA 0.272 nan 4.480 nan 0.000 0.335 260 M C -0.591 175.693 176.300 -0.027 0.000 1.177 260 M CA -0.175 55.137 55.300 0.020 0.000 1.038 260 M CB 2.160 34.790 32.600 0.051 0.000 1.641 260 M HN -0.394 7.951 8.290 0.091 0.000 0.455 261 R N -1.023 119.443 120.500 -0.056 0.000 2.869 261 R HA 0.383 nan 4.340 nan 0.000 0.263 261 R C -1.092 175.177 176.300 -0.051 0.000 1.066 261 R CA -1.615 54.450 56.100 -0.058 0.000 0.960 261 R CB 2.139 32.385 30.300 -0.092 0.000 1.221 261 R HN 0.207 8.435 8.270 -0.069 0.000 0.474 262 T N 2.061 116.592 114.554 -0.038 0.000 2.791 262 T HA 0.350 nan 4.350 nan 0.000 0.288 262 T C -0.975 173.707 174.700 -0.030 0.000 0.999 262 T CA -0.316 61.769 62.100 -0.026 0.000 0.952 262 T CB 0.270 69.133 68.868 -0.008 0.000 0.938 262 T HN 0.166 8.384 8.240 -0.037 0.000 0.444 263 G N 4.272 113.055 108.800 -0.029 0.000 2.650 263 G HA2 0.309 nan 3.960 nan 0.000 0.310 263 G HA3 0.309 nan 3.960 nan 0.000 0.310 263 G C -1.809 173.095 174.900 0.007 0.000 1.270 263 G CA 0.305 45.394 45.100 -0.019 0.000 0.810 263 G HN 0.069 8.343 8.290 -0.027 0.000 0.493 264 K N -0.793 119.628 120.400 0.034 0.000 2.500 264 K HA 0.162 nan 4.320 nan 0.000 0.206 264 K C -0.083 176.628 176.600 0.185 0.000 1.034 264 K CA -0.117 56.215 56.287 0.074 0.000 1.179 264 K CB -0.661 31.873 32.500 0.058 0.000 0.884 264 K HN 0.324 8.592 8.250 0.030 0.000 0.493 265 S N 1.138 116.910 115.700 0.120 0.000 2.617 265 S HA 0.217 nan 4.470 nan 0.000 0.269 265 S C -0.495 174.237 174.600 0.220 0.000 1.292 265 S CA 0.395 58.691 58.200 0.160 0.000 1.010 265 S CB 0.773 63.953 63.200 -0.034 0.000 0.944 265 S HN -0.350 7.909 8.310 0.043 0.077 0.536 266 S N 0.371 116.217 115.700 0.245 0.000 2.727 266 S HA 0.317 nan 4.470 nan 0.000 0.278 266 S C -2.463 172.198 174.600 0.102 0.000 1.186 266 S CA -1.124 57.179 58.200 0.172 0.000 0.836 266 S CB 1.989 65.325 63.200 0.226 0.000 1.186 266 S HN 0.222 8.679 8.310 0.246 0.000 0.499 267 I N -0.544 120.035 120.570 0.015 0.000 2.828 267 I HA 0.697 nan 4.170 nan 0.000 0.302 267 I C -2.311 173.782 176.117 -0.041 0.000 1.101 267 I CA -2.068 59.202 61.300 -0.050 0.000 1.031 267 I CB 3.611 41.530 38.000 -0.136 0.000 1.231 267 I HN 0.045 8.271 8.210 0.026 0.000 0.427 268 M N 5.173 124.750 119.600 -0.039 0.000 2.433 268 M HA 0.352 nan 4.480 nan 0.000 0.290 268 M C -2.378 173.910 176.300 -0.021 0.000 1.173 268 M CA -0.975 54.308 55.300 -0.029 0.000 0.905 268 M CB 4.390 36.967 32.600 -0.039 0.000 1.692 268 M HN 0.867 9.141 8.290 -0.027 0.000 0.462 269 R N 3.802 124.293 120.500 -0.016 0.000 2.255 269 R HA 0.635 nan 4.340 nan 0.000 0.326 269 R C -1.393 174.899 176.300 -0.012 0.000 0.986 269 R CA -0.316 55.777 56.100 -0.012 0.000 0.847 269 R CB 1.113 31.407 30.300 -0.011 0.000 1.111 269 R HN 0.353 8.614 8.270 -0.014 0.000 0.452 270 S N 3.422 119.114 115.700 -0.014 0.000 2.535 270 S HA 0.190 nan 4.470 nan 0.000 0.272 270 S C -1.377 173.217 174.600 -0.010 0.000 1.149 270 S CA -0.790 57.404 58.200 -0.011 0.000 0.888 270 S CB 2.120 65.312 63.200 -0.013 0.000 1.110 270 S HN 0.401 8.702 8.310 -0.015 0.000 0.463 271 D N 6.130 126.528 120.400 -0.003 0.000 2.363 271 D HA 0.132 nan 4.640 nan 0.000 0.214 271 D C -0.238 176.062 176.300 0.000 0.000 1.093 271 D CA -0.047 53.953 54.000 -0.000 0.000 0.837 271 D CB 0.249 41.052 40.800 0.005 0.000 0.948 271 D HN 0.369 8.739 8.370 -0.001 0.000 0.507 272 A N 1.676 124.496 122.820 -0.001 0.000 2.462 272 A HA 0.128 nan 4.320 nan 0.000 0.243 272 A C -1.989 175.594 177.584 -0.001 0.000 1.076 272 A CA -1.033 51.006 52.037 0.003 0.000 0.773 272 A CB -0.382 18.622 19.000 0.007 0.000 1.010 272 A HN -0.516 7.568 8.150 -0.002 0.065 0.493 273 P HA 0.041 nan 4.420 nan 0.000 0.271 273 P C -1.434 175.866 177.300 0.000 0.000 1.216 273 P CA 0.301 63.401 63.100 0.001 0.000 0.771 273 P CB 0.292 31.994 31.700 0.004 0.000 0.864 274 I N 2.440 123.007 120.570 -0.005 0.000 2.472 274 I HA 0.371 nan 4.170 nan 0.000 0.290 274 I C -0.406 175.712 176.117 0.002 0.000 1.016 274 I CA 0.171 61.469 61.300 -0.003 0.000 1.348 274 I CB 1.209 39.202 38.000 -0.013 0.000 1.417 274 I HN 0.282 8.488 8.210 -0.007 0.000 0.521 275 D N 6.985 127.389 120.400 0.007 0.000 2.610 275 D HA 0.245 nan 4.640 nan 0.000 0.271 275 D C -2.018 174.287 176.300 0.009 0.000 1.174 275 D CA -1.871 52.133 54.000 0.007 0.000 0.949 275 D CB 4.308 45.114 40.800 0.009 0.000 1.430 275 D HN 0.372 8.749 8.370 0.010 0.000 0.467 276 T N 2.271 116.829 114.554 0.007 0.000 2.743 276 T HA 0.535 nan 4.350 nan 0.000 0.292 276 T C -0.543 174.161 174.700 0.007 0.000 0.972 276 T CA -0.811 61.293 62.100 0.006 0.000 0.967 276 T CB -0.580 68.290 68.868 0.004 0.000 0.926 276 T HN 0.096 8.340 8.240 0.006 0.000 0.459 277 c N 4.164 122.769 118.600 0.008 0.000 3.197 277 c HA 0.287 nan 4.570 nan 0.000 0.343 277 c C -2.279 171.814 174.090 0.006 0.000 1.291 277 c CA -2.002 54.332 56.329 0.008 0.000 1.191 277 c CB 2.119 44.636 42.510 0.012 0.000 1.444 277 c HN -0.041 8.346 8.230 0.009 -0.151 0.468 278 I N -1.364 119.207 120.570 0.002 0.000 2.377 278 I HA 0.530 nan 4.170 nan 0.000 0.293 278 I C -1.776 174.344 176.117 0.004 0.000 0.987 278 I CA -1.473 59.823 61.300 -0.006 0.000 1.185 278 I CB 1.788 39.778 38.000 -0.017 0.000 1.341 278 I HN -0.014 8.197 8.210 0.003 0.000 0.455 279 S N 6.512 122.219 115.700 0.011 0.000 2.562 279 S HA 0.200 nan 4.470 nan 0.000 0.274 279 S C -1.285 173.351 174.600 0.060 0.000 1.160 279 S CA -0.404 57.817 58.200 0.036 0.000 0.933 279 S CB 1.327 64.560 63.200 0.054 0.000 1.100 279 S HN 0.362 8.573 8.310 0.001 0.100 0.468 280 E N 6.185 126.427 120.200 0.070 0.000 2.170 280 E HA 0.000 nan 4.350 nan 0.000 0.191 280 E C -0.629 176.118 176.600 0.244 0.000 0.981 280 E CA 2.145 58.629 56.400 0.140 0.000 0.830 280 E CB 0.704 30.456 29.700 0.088 0.000 0.775 280 E HN 0.358 8.748 8.360 0.050 0.000 0.470 281 c N -0.750 117.940 118.600 0.150 0.000 2.273 281 c HA 0.601 nan 4.570 nan 0.000 0.328 281 c C -1.362 172.812 174.090 0.140 0.000 1.275 281 c CA -1.752 54.653 56.329 0.128 0.000 1.704 281 c CB -0.101 42.457 42.510 0.080 0.000 2.326 281 c HN -0.493 7.805 8.230 0.113 0.000 0.517 282 I N 9.379 130.046 120.570 0.161 0.000 2.474 282 I HA 0.369 nan 4.170 nan 0.000 0.294 282 I C -1.703 174.480 176.117 0.110 0.000 1.005 282 I CA -1.009 60.375 61.300 0.140 0.000 1.113 282 I CB 3.712 41.811 38.000 0.166 0.000 1.289 282 I HN 0.787 9.099 8.210 0.170 0.000 0.436 283 T N 7.177 121.777 114.554 0.078 0.000 2.893 283 T HA 0.507 nan 4.350 nan 0.000 0.291 283 T C -1.431 173.292 174.700 0.039 0.000 1.028 283 T CA -2.782 59.353 62.100 0.058 0.000 0.995 283 T CB 1.811 70.716 68.868 0.062 0.000 1.051 283 T HN -0.286 7.997 8.240 0.072 0.000 0.470 284 P HA -0.053 nan 4.420 nan 0.000 0.223 284 P C 0.099 177.408 177.300 0.014 0.000 1.144 284 P CA 1.799 64.906 63.100 0.011 0.000 0.783 284 P CB 0.151 31.852 31.700 0.000 0.000 0.771 285 N N -2.150 116.564 118.700 0.023 0.000 2.461 285 N HA -0.017 nan 4.740 nan 0.000 0.188 285 N C -0.208 175.319 175.510 0.028 0.000 1.134 285 N CA 0.188 53.253 53.050 0.025 0.000 0.878 285 N CB 0.236 38.743 38.487 0.033 0.000 0.972 285 N HN 0.171 8.542 8.380 0.026 0.025 0.456 286 G N -1.667 107.151 108.800 0.031 0.000 2.497 286 G HA2 -0.268 nan 3.960 nan 0.000 0.686 286 G HA3 -0.268 nan 3.960 nan 0.000 0.686 286 G C -1.295 173.633 174.900 0.047 0.000 1.288 286 G CA -0.772 44.349 45.100 0.034 0.000 0.899 286 G HN -0.193 7.940 8.290 0.031 0.175 0.608 287 S N 1.588 117.319 115.700 0.051 0.000 2.584 287 S HA 0.480 nan 4.470 nan 0.000 0.270 287 S C -0.395 174.238 174.600 0.054 0.000 1.346 287 S CA 1.964 60.201 58.200 0.062 0.000 1.018 287 S CB 0.727 63.965 63.200 0.063 0.000 0.899 287 S HN 0.283 8.511 8.310 0.045 0.109 0.542 288 I N -5.135 115.470 120.570 0.059 0.000 2.865 288 I HA 0.730 nan 4.170 nan 0.000 0.302 288 I C -2.719 173.426 176.117 0.046 0.000 1.140 288 I CA -3.978 57.353 61.300 0.051 0.000 1.021 288 I CB 2.819 40.854 38.000 0.058 0.000 1.233 288 I HN -0.321 7.929 8.210 0.068 0.000 0.427 289 P HA 0.130 nan 4.420 nan 0.000 0.281 289 P C -0.980 176.332 177.300 0.021 0.000 1.252 289 P CA -0.398 62.718 63.100 0.026 0.000 0.778 289 P CB 0.613 32.325 31.700 0.020 0.000 0.895 290 N N 2.062 120.772 118.700 0.015 0.000 2.378 290 N HA -0.087 nan 4.740 nan 0.000 0.243 290 N C -0.570 174.930 175.510 -0.016 0.000 1.137 290 N CA 0.013 53.064 53.050 0.001 0.000 0.862 290 N CB -1.310 37.181 38.487 0.006 0.000 1.116 290 N HN 0.330 8.720 8.380 0.018 0.000 0.499 291 D N -2.699 117.693 120.400 -0.013 0.000 2.137 291 D HA -0.191 nan 4.640 nan 0.000 0.202 291 D C 0.198 176.474 176.300 -0.040 0.000 0.970 291 D CA 1.157 55.144 54.000 -0.021 0.000 0.837 291 D CB -0.134 40.660 40.800 -0.010 0.000 0.981 291 D HN 0.112 8.384 8.370 -0.003 0.096 0.475 292 K N -0.099 120.279 120.400 -0.037 0.000 2.168 292 K HA 0.181 nan 4.320 nan 0.000 0.258 292 K C -1.130 175.385 176.600 -0.140 0.000 1.010 292 K CA -1.600 54.650 56.287 -0.061 0.000 0.929 292 K CB 0.394 32.883 32.500 -0.017 0.000 0.998 292 K HN -0.376 7.862 8.250 -0.020 0.000 0.479 293 P HA 0.093 nan 4.420 nan 0.000 0.224 293 P C -1.242 175.611 177.300 -0.746 0.000 1.157 293 P CA 1.169 63.920 63.100 -0.582 0.000 0.799 293 P CB 0.852 32.056 31.700 -0.827 0.000 0.809 294 F N -2.732 117.212 119.950 -0.011 0.000 2.593 294 F HA 0.627 nan 4.527 nan 0.000 0.320 294 F C -2.126 173.660 175.800 -0.025 0.000 1.060 294 F CA -2.038 55.947 58.000 -0.025 0.000 0.940 294 F CB 3.395 42.366 39.000 -0.049 0.000 1.268 294 F HN -0.361 7.850 8.300 -0.150 0.000 0.475 295 Q N -0.571 119.323 119.800 0.157 0.000 2.456 295 Q HA 0.595 nan 4.340 nan 0.000 0.284 295 Q C -1.875 174.128 176.000 0.005 0.000 1.061 295 Q CA -1.509 54.349 55.803 0.092 0.000 0.799 295 Q CB 3.117 31.926 28.738 0.118 0.000 1.445 295 Q HN 0.685 8.963 8.270 0.174 0.095 0.411 296 N N 0.583 119.296 118.700 0.022 0.000 2.240 296 N HA 0.160 nan 4.740 nan 0.000 0.240 296 N C -0.042 175.585 175.510 0.195 0.000 1.277 296 N CA -0.208 52.822 53.050 -0.035 0.000 0.873 296 N CB 1.462 39.899 38.487 -0.083 0.000 1.222 296 N HN 0.291 8.707 8.380 0.059 0.000 0.507 297 V N 0.518 120.560 119.914 0.215 0.000 2.273 297 V HA -0.051 nan 4.120 nan 0.000 0.242 297 V C -0.147 176.064 176.094 0.195 0.000 1.035 297 V CA 3.048 65.450 62.300 0.170 0.000 1.013 297 V CB 0.564 32.457 31.823 0.116 0.000 0.652 297 V HN 0.352 8.942 8.190 0.212 -0.274 0.452 298 N N -2.851 115.964 118.700 0.192 0.000 2.504 298 N HA 0.025 nan 4.740 nan 0.000 0.268 298 N C -1.741 173.640 175.510 -0.214 0.000 1.184 298 N CA -0.565 52.477 53.050 -0.012 0.000 0.875 298 N CB 2.600 41.080 38.487 -0.012 0.000 1.630 298 N HN -0.570 8.197 8.380 0.251 -0.237 0.486 299 K N 0.357 120.378 120.400 -0.632 0.000 2.486 299 K HA -0.061 nan 4.320 nan 0.000 0.194 299 K C -0.282 176.187 176.600 -0.219 0.000 1.033 299 K CA 1.036 56.931 56.287 -0.652 0.000 1.004 299 K CB 0.029 32.082 32.500 -0.745 0.000 0.798 299 K HN 0.298 8.221 8.250 -0.545 0.000 0.495 300 I N 2.834 123.324 120.570 -0.134 0.000 2.315 300 I HA -0.056 nan 4.170 nan 0.000 0.291 300 I C -1.384 174.735 176.117 0.004 0.000 1.006 300 I CA -0.086 61.186 61.300 -0.047 0.000 1.265 300 I CB 0.451 38.429 38.000 -0.038 0.000 1.387 300 I HN -0.441 7.926 8.210 -0.148 -0.246 0.475 301 T N 3.746 118.319 114.554 0.033 0.000 2.841 301 T HA 0.441 nan 4.350 nan 0.000 0.296 301 T C -2.465 172.298 174.700 0.104 0.000 1.166 301 T CA -2.235 59.904 62.100 0.065 0.000 1.007 301 T CB 2.925 71.826 68.868 0.055 0.000 1.253 301 T HN -0.075 8.181 8.240 0.026 0.000 0.511 302 Y N 1.204 121.490 120.300 -0.023 0.000 2.433 302 Y HA 0.310 nan 4.550 nan 0.000 0.337 302 Y C -1.627 174.218 175.900 -0.092 0.000 1.026 302 Y CA -0.173 57.887 58.100 -0.066 0.000 1.037 302 Y CB 2.836 41.245 38.460 -0.086 0.000 1.245 302 Y HN 0.426 8.797 8.280 0.152 0.000 0.443 303 G N 5.593 113.995 108.800 -0.663 0.000 2.466 303 G HA2 -0.275 nan 3.960 nan 0.000 0.316 303 G HA3 -0.275 nan 3.960 nan 0.000 0.316 303 G C -2.235 172.585 174.900 -0.134 0.000 1.270 303 G CA -0.575 44.302 45.100 -0.372 0.000 0.982 303 G HN 0.044 7.864 8.290 -0.784 0.000 0.506 304 A N 1.761 124.576 122.820 -0.008 0.000 2.671 304 A HA 0.214 nan 4.320 nan 0.000 0.306 304 A C -1.001 176.587 177.584 0.007 0.000 1.473 304 A CA 0.002 52.036 52.037 -0.005 0.000 1.155 304 A CB -0.721 18.288 19.000 0.015 0.000 1.123 304 A HN 0.088 8.284 8.150 0.076 0.000 0.545 305 c N 3.585 122.184 118.600 -0.001 0.000 2.667 305 c HA 0.383 nan 4.570 nan 0.000 0.323 305 c C -2.520 171.578 174.090 0.014 0.000 1.214 305 c CA -2.847 53.494 56.329 0.020 0.000 1.721 305 c CB 0.980 43.512 42.510 0.037 0.000 2.275 305 c HN -0.051 8.170 8.230 -0.015 0.000 0.491 306 P HA 0.040 nan 4.420 nan 0.000 0.272 306 P C -1.839 175.503 177.300 0.070 0.000 1.230 306 P CA -0.568 62.533 63.100 0.001 0.000 0.788 306 P CB 0.630 32.330 31.700 0.000 0.000 0.949 307 K N 0.902 121.359 120.400 0.095 0.000 2.349 307 K HA 0.052 nan 4.320 nan 0.000 0.288 307 K C -0.086 176.668 176.600 0.256 0.000 1.058 307 K CA -0.338 56.067 56.287 0.197 0.000 0.953 307 K CB 0.715 33.370 32.500 0.258 0.000 0.997 307 K HN 0.036 8.292 8.250 0.009 0.000 0.477 308 Y N 4.458 124.828 120.300 0.117 0.000 2.610 308 Y HA -0.058 nan 4.550 nan 0.000 0.332 308 Y C -1.107 174.839 175.900 0.076 0.000 1.201 308 Y CA 1.701 59.856 58.100 0.091 0.000 1.465 308 Y CB 0.543 39.036 38.460 0.055 0.000 1.283 308 Y HN 0.026 8.488 8.280 0.304 0.000 0.563 309 V N 7.024 126.460 119.914 -0.796 0.000 3.049 309 V HA 0.201 nan 4.120 nan 0.000 0.309 309 V C -1.089 174.591 176.094 -0.691 0.000 1.148 309 V CA -0.968 61.011 62.300 -0.534 0.000 0.990 309 V CB 3.675 35.299 31.823 -0.332 0.000 1.039 309 V HN 0.116 7.613 8.190 -1.156 0.000 0.430 310 K N 1.288 121.482 120.400 -0.344 0.000 2.103 310 K HA -0.140 nan 4.320 nan 0.000 0.204 310 K C -0.561 175.935 176.600 -0.173 0.000 1.052 310 K CA 1.800 57.968 56.287 -0.199 0.000 0.945 310 K CB 0.148 32.601 32.500 -0.077 0.000 0.722 310 K HN 0.541 8.643 8.250 -0.247 0.000 0.443 311 Q N -0.977 118.715 119.800 -0.179 0.000 2.395 311 Q HA -0.113 nan 4.340 nan 0.000 0.271 311 Q C -0.812 175.123 176.000 -0.109 0.000 1.026 311 Q CA 0.920 56.646 55.803 -0.129 0.000 0.900 311 Q CB 0.472 29.127 28.738 -0.138 0.000 1.266 311 Q HN -0.391 7.750 8.270 -0.215 0.000 0.430 312 N N -2.804 115.858 118.700 -0.063 0.000 2.205 312 N HA -0.048 nan 4.740 nan 0.000 0.201 312 N C -1.341 174.157 175.510 -0.020 0.000 1.128 312 N CA 0.100 53.127 53.050 -0.039 0.000 0.867 312 N CB 0.951 39.428 38.487 -0.017 0.000 0.996 312 N HN 0.066 8.415 8.380 -0.052 0.000 0.503 313 T N -0.415 114.125 114.554 -0.024 0.000 2.993 313 T HA 0.313 nan 4.350 nan 0.000 0.312 313 T C -2.522 172.170 174.700 -0.013 0.000 1.115 313 T CA -0.294 61.802 62.100 -0.008 0.000 1.027 313 T CB 1.277 70.143 68.868 -0.004 0.000 1.116 313 T HN -0.895 7.323 8.240 -0.037 0.000 0.464 314 L N 5.943 127.170 121.223 0.007 0.000 2.555 314 L HA 0.443 nan 4.340 nan 0.000 0.264 314 L C -1.849 175.041 176.870 0.033 0.000 0.972 314 L CA -0.114 54.731 54.840 0.008 0.000 0.876 314 L CB 3.651 45.709 42.059 -0.002 0.000 1.216 314 L HN 0.737 9.362 8.230 0.025 -0.379 0.415 315 K N 3.503 123.916 120.400 0.020 0.000 2.211 315 K HA 0.515 nan 4.320 nan 0.000 0.275 315 K C -1.243 175.372 176.600 0.026 0.000 1.024 315 K CA -0.953 55.349 56.287 0.024 0.000 0.887 315 K CB 1.094 33.603 32.500 0.015 0.000 1.084 315 K HN -0.011 8.244 8.250 0.009 0.000 0.463 316 L N 5.343 126.585 121.223 0.032 0.000 2.257 316 L HA 0.140 nan 4.340 nan 0.000 0.290 316 L C -1.547 175.337 176.870 0.023 0.000 1.044 316 L CA -1.405 53.454 54.840 0.031 0.000 0.810 316 L CB 2.153 44.234 42.059 0.038 0.000 1.193 316 L HN 0.748 8.998 8.230 0.035 0.000 0.425 317 A N 6.531 129.362 122.820 0.019 0.000 2.548 317 A HA -0.089 nan 4.320 nan 0.000 0.247 317 A C -0.189 177.406 177.584 0.019 0.000 1.067 317 A CA 0.942 52.989 52.037 0.017 0.000 0.757 317 A CB 0.091 19.099 19.000 0.014 0.000 0.996 317 A HN 0.349 8.509 8.150 0.018 0.000 0.504 318 T N -1.182 113.385 114.554 0.022 0.000 3.331 318 T HA 0.299 nan 4.350 nan 0.000 0.282 318 T C -0.356 174.365 174.700 0.035 0.000 1.010 318 T CA -0.856 61.259 62.100 0.025 0.000 0.928 318 T CB -0.045 68.837 68.868 0.023 0.000 1.154 318 T HN 0.337 8.471 8.240 0.022 0.119 0.516 319 G N 1.554 110.377 108.800 0.039 0.000 2.559 319 G HA2 0.220 nan 3.960 nan 0.000 0.291 319 G HA3 0.220 nan 3.960 nan 0.000 0.291 319 G C -1.704 173.227 174.900 0.052 0.000 1.424 319 G CA 0.210 45.349 45.100 0.065 0.000 0.786 319 G HN -0.744 7.502 8.290 0.029 0.061 0.485 320 M N -2.712 116.933 119.600 0.074 0.000 2.043 320 M HA 0.085 nan 4.480 nan 0.000 0.272 320 M C -0.765 175.548 176.300 0.022 0.000 1.279 320 M CA 1.088 56.407 55.300 0.031 0.000 1.109 320 M CB 1.068 33.678 32.600 0.017 0.000 1.377 320 M HN 0.226 8.594 8.290 0.130 0.000 0.469 321 R N -1.389 119.104 120.500 -0.011 0.000 2.590 321 R HA -0.175 nan 4.340 nan 0.000 0.274 321 R C -0.798 175.518 176.300 0.027 0.000 1.061 321 R CA 0.566 56.666 56.100 -0.001 0.000 1.081 321 R CB 0.590 30.881 30.300 -0.015 0.000 0.984 321 R HN 0.150 8.394 8.270 -0.043 0.000 0.448 322 N N 4.885 123.600 118.700 0.025 0.000 2.406 322 N HA -0.057 nan 4.740 nan 0.000 0.251 322 N C -0.991 174.549 175.510 0.049 0.000 1.069 322 N CA 0.239 53.306 53.050 0.028 0.000 0.947 322 N CB 0.437 38.922 38.487 -0.004 0.000 1.111 322 N HN -0.080 8.309 8.380 0.014 0.000 0.497 323 V N 6.590 126.563 119.914 0.098 0.000 2.266 323 V HA 0.323 nan 4.120 nan 0.000 0.266 323 V C -1.228 174.895 176.094 0.049 0.000 1.036 323 V CA -2.967 59.385 62.300 0.085 0.000 0.828 323 V CB -0.372 31.538 31.823 0.145 0.000 1.081 323 V HN 0.056 8.340 8.190 0.156 0.000 0.449 324 P HA 0.133 nan 4.420 nan 0.000 0.274 324 P C -0.677 176.617 177.300 -0.009 0.000 1.256 324 P CA -0.469 62.628 63.100 -0.006 0.000 0.795 324 P CB 1.161 32.854 31.700 -0.011 0.000 1.038 325 E N 1.101 121.291 120.200 -0.018 0.000 2.051 325 E HA -0.219 nan 4.350 nan 0.000 0.189 325 E C 0.777 177.371 176.600 -0.011 0.000 0.979 325 E CA 1.800 58.190 56.400 -0.017 0.000 0.803 325 E CB -0.056 29.631 29.700 -0.021 0.000 0.761 325 E HN 0.178 8.525 8.360 -0.022 0.000 0.451 326 K N -0.741 119.652 120.400 -0.010 0.000 2.118 326 K HA -0.004 nan 4.320 nan 0.000 0.214 326 K C 0.082 176.679 176.600 -0.005 0.000 1.023 326 K CA 1.584 57.866 56.287 -0.007 0.000 0.948 326 K CB 0.831 33.327 32.500 -0.008 0.000 0.851 326 K HN -0.252 7.991 8.250 -0.012 0.000 0.455 327 Q N -2.117 117.680 119.800 -0.006 0.000 2.841 327 Q HA 0.120 nan 4.340 nan 0.000 0.309 327 Q C -1.839 174.158 176.000 -0.006 0.000 0.868 327 Q CA -0.408 55.393 55.803 -0.004 0.000 0.760 327 Q CB 2.631 31.367 28.738 -0.003 0.000 1.454 327 Q HN -0.195 8.070 8.270 -0.008 0.000 0.449 328 T N 0.000 114.551 114.554 -0.004 0.000 3.816 328 T HA 0.000 nan 4.350 nan 0.000 0.228 328 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 328 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 328 T HN 0.000 8.238 8.240 -0.003 0.000 0.658