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 1mg5_1_B DATA FIRST_RESID 1 DATA SEQUENCE SFTLTNKNVI FVAGLGGIGL DTSKELLKRD LKNLVILDRI ENPAAIAELK DATA SEQUENCE AINPKVTVTF YPYDVTVPIA ETTKLLKTIF AQLKTVDVLI NGAGILDDHQ DATA SEQUENCE IERTIAVNYT GLVNTTTAIL DFWDKRKGGP GGIICNIGSV TGFNAIYQVP DATA SEQUENCE VYSGTKAAVV NFTSSLAKLA PITGVTAYTV NPGITRTTLV HKFNSWLDVE DATA SEQUENCE PQVAEKLLAH PTQPSLACAE NFVKAIELNQ NGAIWKLDLG TLEAIQWTKH DATA SEQUENCE WDSGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.656 174.600 0.094 0.000 1.055 1 S CA 0.000 58.241 58.200 0.069 0.000 1.107 1 S CB 0.000 63.228 63.200 0.046 0.000 0.593 2 F N 3.796 123.747 119.950 0.002 0.000 2.429 2 F HA 0.606 4.212 4.527 -1.535 0.000 0.348 2 F C 0.644 176.445 175.800 0.002 0.000 1.109 2 F CA 0.441 58.443 58.000 0.003 0.000 1.232 2 F CB 0.733 39.740 39.000 0.011 0.000 1.157 2 F HN 0.561 nan 8.300 nan 0.000 0.564 3 T N 3.813 117.820 114.554 -0.911 0.000 2.900 3 T HA 0.392 3.823 4.350 -1.532 0.000 0.303 3 T C 0.229 174.350 174.700 -0.965 0.000 1.142 3 T CA -0.890 60.796 62.100 -0.690 0.000 1.007 3 T CB 1.363 70.043 68.868 -0.314 0.000 1.156 3 T HN 0.671 nan 8.240 nan 0.000 0.490 4 L N 0.690 121.617 121.223 -0.494 0.000 2.554 4 L HA 0.148 3.569 4.340 -1.532 0.000 0.226 4 L C 1.057 177.817 176.870 -0.183 0.000 1.137 4 L CA 0.180 54.852 54.840 -0.280 0.000 0.863 4 L CB -0.223 41.794 42.059 -0.072 0.000 0.985 4 L HN 0.793 nan 8.230 nan 0.000 0.451 5 T N 1.409 115.851 114.554 -0.187 0.000 2.831 5 T HA -0.087 3.344 4.350 -1.532 0.000 0.291 5 T C 1.011 175.648 174.700 -0.105 0.000 0.981 5 T CA 0.353 62.383 62.100 -0.117 0.000 1.174 5 T CB 0.011 68.817 68.868 -0.104 0.000 0.929 5 T HN 0.398 nan 8.240 nan 0.000 0.532 6 N N 1.064 119.724 118.700 -0.066 0.000 2.741 6 N HA -0.169 3.652 4.740 -1.532 0.000 0.250 6 N C -0.417 175.068 175.510 -0.041 0.000 1.115 6 N CA 0.495 53.517 53.050 -0.046 0.000 0.724 6 N CB -0.230 38.232 38.487 -0.041 0.000 1.090 6 N HN 0.386 nan 8.380 nan 0.000 0.558 7 K N 0.838 121.212 120.400 -0.045 0.000 2.087 7 K HA 0.325 3.725 4.320 -1.532 0.000 0.255 7 K C -0.010 176.594 176.600 0.006 0.000 0.988 7 K CA -0.377 55.900 56.287 -0.017 0.000 0.915 7 K CB 0.528 33.021 32.500 -0.011 0.000 1.043 7 K HN 0.117 nan 8.250 nan 0.000 0.457 8 N N 0.751 119.462 118.700 0.019 0.000 2.444 8 N HA 0.277 4.098 4.740 -1.532 0.000 0.262 8 N C -1.054 174.477 175.510 0.035 0.000 0.974 8 N CA -0.392 52.662 53.050 0.007 0.000 0.933 8 N CB 1.367 39.837 38.487 -0.028 0.000 1.137 8 N HN 0.097 nan 8.380 nan 0.000 0.498 9 V N 3.377 123.314 119.914 0.038 0.000 2.555 9 V HA 0.517 3.718 4.120 -1.532 0.000 0.302 9 V C 0.282 176.406 176.094 0.050 0.000 1.038 9 V CA -0.757 61.581 62.300 0.063 0.000 0.887 9 V CB 1.911 33.776 31.823 0.070 0.000 0.991 9 V HN 0.467 nan 8.190 nan 0.000 0.434 10 I N 4.790 125.388 120.570 0.046 0.000 2.354 10 I HA 0.402 3.653 4.170 -1.532 0.000 0.292 10 I C -1.131 175.072 176.117 0.143 0.000 0.989 10 I CA -0.343 60.979 61.300 0.036 0.000 1.188 10 I CB 1.469 39.427 38.000 -0.069 0.000 1.342 10 I HN 0.479 nan 8.210 nan 0.000 0.457 11 F N 7.937 127.896 119.950 0.016 0.000 2.430 11 F HA 0.428 4.034 4.527 -1.535 0.000 0.362 11 F C -0.453 175.386 175.800 0.064 0.000 1.103 11 F CA -1.194 56.834 58.000 0.047 0.000 1.045 11 F CB 0.981 40.001 39.000 0.034 0.000 1.276 11 F HN -0.019 nan 8.300 nan 0.000 0.444 12 V N 6.411 126.600 119.914 0.458 0.000 2.470 12 V HA 0.458 3.659 4.120 -1.532 0.000 0.276 12 V C 0.759 177.044 176.094 0.317 0.000 1.040 12 V CA 0.354 62.847 62.300 0.323 0.000 1.008 12 V CB 0.512 32.514 31.823 0.298 0.000 0.990 12 V HN 1.080 nan 8.190 nan 0.000 0.477 13 A N 4.232 127.131 122.820 0.133 0.000 3.002 13 A HA -0.108 3.293 4.320 -1.532 0.000 0.272 13 A C 1.497 178.891 177.584 -0.317 0.000 1.421 13 A CA 0.610 52.657 52.037 0.018 0.000 0.766 13 A CB -1.684 17.383 19.000 0.112 0.000 1.034 13 A HN 1.491 nan 8.150 nan 0.000 0.541 14 G N -1.180 107.247 108.800 -0.621 0.000 2.920 14 G HA2 0.336 3.376 3.960 -1.532 0.000 0.208 14 G HA3 0.336 3.376 3.960 -1.532 0.000 0.208 14 G C 0.936 175.510 174.900 -0.544 0.000 1.159 14 G CA 0.984 45.329 45.100 -1.258 0.000 0.784 14 G HN 0.802 nan 8.290 nan 0.000 0.535 15 L N 0.126 121.196 121.223 -0.255 0.000 2.766 15 L HA 0.303 3.724 4.340 -1.532 0.000 0.242 15 L C 1.811 178.622 176.870 -0.098 0.000 1.136 15 L CA -0.297 54.457 54.840 -0.143 0.000 0.933 15 L CB 0.388 42.401 42.059 -0.078 0.000 1.241 15 L HN 0.162 nan 8.230 nan 0.000 0.522 16 G N -0.358 108.391 108.800 -0.086 0.000 2.570 16 G HA2 0.282 3.323 3.960 -1.532 0.000 0.276 16 G HA3 0.282 3.323 3.960 -1.532 0.000 0.276 16 G C 1.074 175.963 174.900 -0.018 0.000 1.346 16 G CA 0.233 45.315 45.100 -0.031 0.000 1.034 16 G HN 0.161 nan 8.290 nan 0.000 0.512 17 G N -0.633 108.173 108.800 0.010 0.000 2.480 17 G HA2 -0.204 2.837 3.960 -1.532 0.000 0.216 17 G HA3 -0.204 2.837 3.960 -1.532 0.000 0.216 17 G C 1.687 176.613 174.900 0.044 0.000 1.200 17 G CA 1.070 46.183 45.100 0.021 0.000 0.782 17 G HN 0.463 nan 8.290 nan 0.000 0.554 18 I N 1.131 121.753 120.570 0.087 0.000 2.353 18 I HA 0.008 3.259 4.170 -1.532 0.000 0.248 18 I C 3.070 179.266 176.117 0.133 0.000 1.119 18 I CA 0.719 62.107 61.300 0.148 0.000 1.417 18 I CB -0.425 37.720 38.000 0.241 0.000 1.078 18 I HN 0.257 nan 8.210 nan 0.000 0.421 19 G N 1.351 110.199 108.800 0.080 0.000 2.480 19 G HA2 -0.290 2.751 3.960 -1.532 0.000 0.216 19 G HA3 -0.290 2.751 3.960 -1.532 0.000 0.216 19 G C 1.636 176.439 174.900 -0.162 0.000 1.200 19 G CA 0.772 45.814 45.100 -0.096 0.000 0.782 19 G HN 0.243 nan 8.290 nan 0.000 0.554 20 L N 0.772 121.922 121.223 -0.121 0.000 2.046 20 L HA -0.029 3.392 4.340 -1.532 0.000 0.208 20 L C 2.146 178.993 176.870 -0.039 0.000 1.077 20 L CA 2.168 56.952 54.840 -0.094 0.000 0.747 20 L CB -0.457 41.558 42.059 -0.073 0.000 0.896 20 L HN 0.099 nan 8.230 nan 0.000 0.432 21 D N -1.365 119.030 120.400 -0.009 0.000 2.144 21 D HA -0.136 3.585 4.640 -1.532 0.000 0.200 21 D C 2.059 178.362 176.300 0.005 0.000 0.978 21 D CA 1.656 55.660 54.000 0.007 0.000 0.833 21 D CB -0.085 40.731 40.800 0.027 0.000 0.961 21 D HN 0.364 nan 8.370 nan 0.000 0.470 22 T N -0.177 114.378 114.554 0.002 0.000 2.821 22 T HA -0.065 3.366 4.350 -1.532 0.000 0.267 22 T C 2.144 176.860 174.700 0.027 0.000 1.046 22 T CA 0.981 63.038 62.100 -0.073 0.000 1.139 22 T CB -0.093 68.578 68.868 -0.328 0.000 0.871 22 T HN 0.013 nan 8.240 nan 0.000 0.454 23 S N 1.150 116.915 115.700 0.108 0.000 2.368 23 S HA -0.058 3.493 4.470 -1.532 0.000 0.225 23 S C 2.066 176.690 174.600 0.039 0.000 1.030 23 S CA 1.026 59.291 58.200 0.107 0.000 0.999 23 S CB -0.141 63.071 63.200 0.019 0.000 0.844 23 S HN 0.501 nan 8.310 nan 0.000 0.459 24 K N 0.769 121.176 120.400 0.011 0.000 2.097 24 K HA -0.117 3.284 4.320 -1.532 0.000 0.206 24 K C 2.241 178.844 176.600 0.004 0.000 1.049 24 K CA 1.328 57.617 56.287 0.003 0.000 0.933 24 K CB -0.108 32.390 32.500 -0.004 0.000 0.717 24 K HN 0.177 nan 8.250 nan 0.000 0.442 25 E N 1.287 121.487 120.200 0.001 0.000 2.072 25 E HA -0.105 3.326 4.350 -1.532 0.000 0.191 25 E C 1.760 178.358 176.600 -0.003 0.000 0.985 25 E CA 0.989 57.387 56.400 -0.003 0.000 0.801 25 E CB -0.146 29.550 29.700 -0.008 0.000 0.750 25 E HN 0.176 nan 8.360 nan 0.000 0.452 26 L N 0.010 121.231 121.223 -0.003 0.000 2.079 26 L HA -0.149 3.271 4.340 -1.532 0.000 0.210 26 L C 2.174 179.051 176.870 0.011 0.000 1.081 26 L CA 0.902 55.745 54.840 0.005 0.000 0.752 26 L CB -0.343 41.727 42.059 0.017 0.000 0.896 26 L HN 0.217 nan 8.230 nan 0.000 0.433 27 L N -0.552 120.680 121.223 0.014 0.000 2.622 27 L HA -0.118 3.303 4.340 -1.532 0.000 0.233 27 L C 2.115 178.986 176.870 0.002 0.000 1.156 27 L CA 0.529 55.375 54.840 0.010 0.000 0.866 27 L CB -0.414 41.652 42.059 0.011 0.000 0.980 27 L HN 0.223 nan 8.230 nan 0.000 0.448 28 K N -0.012 120.388 120.400 0.000 0.000 2.288 28 K HA -0.017 3.384 4.320 -1.532 0.000 0.201 28 K C 0.559 177.155 176.600 -0.007 0.000 1.048 28 K CA 0.470 56.755 56.287 -0.003 0.000 0.956 28 K CB 0.142 32.641 32.500 -0.002 0.000 0.746 28 K HN 0.157 nan 8.250 nan 0.000 0.461 29 R N 0.992 121.488 120.500 -0.007 0.000 2.573 29 R HA 0.108 3.529 4.340 -1.532 0.000 0.272 29 R C -0.548 175.742 176.300 -0.016 0.000 1.009 29 R CA -0.351 55.739 56.100 -0.015 0.000 1.059 29 R CB 0.579 30.868 30.300 -0.019 0.000 1.112 29 R HN -0.094 nan 8.270 nan 0.000 0.517 30 D N 1.994 122.379 120.400 -0.025 0.000 2.713 30 D HA 0.103 3.823 4.640 -1.532 0.000 0.229 30 D C 0.082 176.366 176.300 -0.027 0.000 1.136 30 D CA 0.107 54.093 54.000 -0.023 0.000 1.010 30 D CB -0.174 40.611 40.800 -0.025 0.000 1.084 30 D HN 0.219 nan 8.370 nan 0.000 0.495 31 L N 0.694 121.907 121.223 -0.018 0.000 2.479 31 L HA 0.022 3.443 4.340 -1.532 0.000 0.270 31 L C 2.027 178.890 176.870 -0.011 0.000 1.236 31 L CA 0.110 54.941 54.840 -0.014 0.000 0.823 31 L CB 0.921 42.983 42.059 0.005 0.000 1.098 31 L HN 0.113 nan 8.230 nan 0.000 0.500 32 K N 0.682 121.076 120.400 -0.010 0.000 2.044 32 K HA 0.063 3.464 4.320 -1.532 0.000 0.204 32 K C 0.170 176.770 176.600 -0.001 0.000 1.045 32 K CA 0.745 57.027 56.287 -0.007 0.000 0.951 32 K CB 0.357 32.851 32.500 -0.009 0.000 0.738 32 K HN 0.577 nan 8.250 nan 0.000 0.443 33 N N 0.468 119.170 118.700 0.003 0.000 2.235 33 N HA 0.217 4.038 4.740 -1.532 0.000 0.293 33 N C -1.966 173.558 175.510 0.024 0.000 1.083 33 N CA -0.557 52.499 53.050 0.010 0.000 0.801 33 N CB 2.250 40.737 38.487 -0.001 0.000 1.559 33 N HN -0.036 nan 8.380 nan 0.000 0.472 34 L N 2.360 123.607 121.223 0.039 0.000 2.377 34 L HA 0.453 3.873 4.340 -1.532 0.000 0.270 34 L C -1.387 175.531 176.870 0.079 0.000 0.991 34 L CA -0.655 54.225 54.840 0.068 0.000 0.851 34 L CB 1.273 43.380 42.059 0.080 0.000 1.218 34 L HN 0.232 nan 8.230 nan 0.000 0.420 35 V N 6.672 126.636 119.914 0.084 0.000 2.350 35 V HA 0.435 3.635 4.120 -1.532 0.000 0.276 35 V C 0.347 176.515 176.094 0.123 0.000 1.028 35 V CA -0.369 61.992 62.300 0.100 0.000 0.860 35 V CB 1.209 33.070 31.823 0.064 0.000 0.990 35 V HN 0.576 nan 8.190 nan 0.000 0.453 36 I N 6.137 126.791 120.570 0.141 0.000 2.336 36 I HA 0.405 3.656 4.170 -1.532 0.000 0.292 36 I C -0.453 175.704 176.117 0.068 0.000 0.991 36 I CA -0.322 61.063 61.300 0.142 0.000 1.227 36 I CB 1.332 39.438 38.000 0.177 0.000 1.366 36 I HN 0.350 nan 8.210 nan 0.000 0.466 37 L N 6.247 127.497 121.223 0.044 0.000 2.305 37 L HA 0.612 4.032 4.340 -1.532 0.000 0.284 37 L C -0.829 176.114 176.870 0.122 0.000 1.013 37 L CA -0.374 54.458 54.840 -0.014 0.000 0.819 37 L CB 1.534 43.578 42.059 -0.025 0.000 1.227 37 L HN 0.556 nan 8.230 nan 0.000 0.417 38 D N 1.032 121.509 120.400 0.128 0.000 2.623 38 D HA 0.195 3.916 4.640 -1.532 0.000 0.241 38 D C 0.128 176.562 176.300 0.223 0.000 1.241 38 D CA -0.537 53.593 54.000 0.217 0.000 0.788 38 D CB 2.124 43.082 40.800 0.263 0.000 1.413 38 D HN 0.583 nan 8.370 nan 0.000 0.429 39 R N 1.047 121.631 120.500 0.139 0.000 2.246 39 R HA 0.309 3.730 4.340 -1.532 0.000 0.199 39 R C 0.700 177.079 176.300 0.131 0.000 0.984 39 R CA 0.098 56.264 56.100 0.111 0.000 1.015 39 R CB -0.006 30.314 30.300 0.034 0.000 0.930 39 R HN 0.247 nan 8.270 nan 0.000 0.475 40 I N 3.069 123.715 120.570 0.128 0.000 2.533 40 I HA 0.002 3.252 4.170 -1.532 0.000 0.284 40 I C -0.024 176.137 176.117 0.073 0.000 1.109 40 I CA 0.338 61.679 61.300 0.068 0.000 1.412 40 I CB 0.847 38.860 38.000 0.022 0.000 1.396 40 I HN 0.200 nan 8.210 nan 0.000 0.543 41 E N 6.147 126.344 120.200 -0.004 0.000 2.101 41 E HA 0.220 3.651 4.350 -1.532 0.000 0.260 41 E C -0.846 175.636 176.600 -0.198 0.000 0.897 41 E CA -0.479 55.843 56.400 -0.129 0.000 0.744 41 E CB 1.219 30.915 29.700 -0.007 0.000 1.140 41 E HN 0.350 nan 8.360 nan 0.000 0.419 42 N N 4.372 122.873 118.700 -0.330 0.000 2.716 42 N HA 0.227 4.048 4.740 -1.532 0.000 0.253 42 N C -2.272 173.072 175.510 -0.275 0.000 1.170 42 N CA -2.248 50.663 53.050 -0.232 0.000 0.807 42 N CB 1.336 39.720 38.487 -0.172 0.000 1.183 42 N HN 0.069 nan 8.380 nan 0.000 0.524 43 P HA -0.069 nan 4.420 nan 0.000 0.218 43 P C 0.932 178.145 177.300 -0.144 0.000 1.148 43 P CA 1.098 64.081 63.100 -0.195 0.000 0.822 43 P CB 0.363 31.984 31.700 -0.131 0.000 0.784 44 A N -0.099 122.651 122.820 -0.118 0.000 1.930 44 A HA -0.033 3.368 4.320 -1.532 0.000 0.217 44 A C 2.305 179.834 177.584 -0.092 0.000 1.175 44 A CA 1.801 53.785 52.037 -0.089 0.000 0.627 44 A CB -1.477 17.481 19.000 -0.071 0.000 0.815 44 A HN 0.192 nan 8.150 nan 0.000 0.443 45 A N 0.136 122.888 122.820 -0.114 0.000 1.902 45 A HA -0.054 3.347 4.320 -1.532 0.000 0.217 45 A C 1.976 179.496 177.584 -0.107 0.000 1.181 45 A CA 1.576 53.550 52.037 -0.106 0.000 0.623 45 A CB -0.477 18.450 19.000 -0.123 0.000 0.818 45 A HN 0.395 nan 8.150 nan 0.000 0.443 46 I N 0.153 120.634 120.570 -0.148 0.000 2.226 46 I HA -0.251 3.000 4.170 -1.532 0.000 0.245 46 I C 2.942 179.014 176.117 -0.074 0.000 1.100 46 I CA 1.428 62.657 61.300 -0.118 0.000 1.374 46 I CB -1.694 36.207 38.000 -0.166 0.000 1.057 46 I HN 0.365 nan 8.210 nan 0.000 0.413 47 A N 0.430 123.204 122.820 -0.076 0.000 1.908 47 A HA -0.226 3.175 4.320 -1.532 0.000 0.218 47 A C 2.277 179.835 177.584 -0.042 0.000 1.181 47 A CA 1.690 53.695 52.037 -0.053 0.000 0.627 47 A CB -0.638 18.331 19.000 -0.052 0.000 0.818 47 A HN 0.490 nan 8.150 nan 0.000 0.445 48 E N -0.384 119.787 120.200 -0.048 0.000 2.072 48 E HA -0.130 3.300 4.350 -1.532 0.000 0.191 48 E C 1.953 178.535 176.600 -0.029 0.000 0.985 48 E CA 1.081 57.459 56.400 -0.037 0.000 0.801 48 E CB -0.249 29.427 29.700 -0.039 0.000 0.750 48 E HN 0.654 nan 8.360 nan 0.000 0.452 49 L N 0.744 121.948 121.223 -0.033 0.000 2.093 49 L HA -0.168 3.252 4.340 -1.532 0.000 0.208 49 L C 2.324 179.187 176.870 -0.012 0.000 1.085 49 L CA 1.091 55.919 54.840 -0.020 0.000 0.755 49 L CB -0.257 41.792 42.059 -0.017 0.000 0.904 49 L HN 0.014 nan 8.230 nan 0.000 0.435 50 K N 0.144 120.535 120.400 -0.016 0.000 2.209 50 K HA -0.099 3.302 4.320 -1.532 0.000 0.204 50 K C 2.042 178.635 176.600 -0.012 0.000 1.048 50 K CA 1.200 57.480 56.287 -0.011 0.000 0.940 50 K CB -0.139 32.351 32.500 -0.016 0.000 0.729 50 K HN 0.277 nan 8.250 nan 0.000 0.451 51 A N 0.797 123.608 122.820 -0.015 0.000 2.169 51 A HA 0.018 3.419 4.320 -1.532 0.000 0.212 51 A C 1.875 179.452 177.584 -0.011 0.000 1.153 51 A CA 0.534 52.563 52.037 -0.014 0.000 0.756 51 A CB -0.329 18.661 19.000 -0.017 0.000 0.813 51 A HN 0.126 nan 8.150 nan 0.000 0.471 52 I N -0.432 120.133 120.570 -0.009 0.000 2.163 52 I HA -0.117 3.134 4.170 -1.532 0.000 0.240 52 I C 0.702 176.816 176.117 -0.006 0.000 1.081 52 I CA 0.913 62.209 61.300 -0.007 0.000 1.353 52 I CB -0.011 37.986 38.000 -0.005 0.000 1.054 52 I HN 0.295 nan 8.210 nan 0.000 0.407 53 N N 0.122 118.819 118.700 -0.004 0.000 2.504 53 N HA 0.207 4.028 4.740 -1.532 0.000 0.280 53 N C -2.132 173.375 175.510 -0.004 0.000 1.052 53 N CA -1.927 51.120 53.050 -0.004 0.000 0.887 53 N CB 1.744 40.229 38.487 -0.003 0.000 1.323 53 N HN -0.209 nan 8.380 nan 0.000 0.509 54 P HA -0.039 nan 4.420 nan 0.000 0.222 54 P C 0.538 177.835 177.300 -0.005 0.000 1.147 54 P CA 1.129 64.225 63.100 -0.006 0.000 0.790 54 P CB 0.489 32.185 31.700 -0.006 0.000 0.780 55 K N -0.809 119.588 120.400 -0.006 0.000 2.432 55 K HA 0.090 3.491 4.320 -1.532 0.000 0.196 55 K C 0.322 176.919 176.600 -0.005 0.000 1.038 55 K CA 0.326 56.610 56.287 -0.006 0.000 0.986 55 K CB 0.132 32.627 32.500 -0.009 0.000 0.782 55 K HN 0.059 nan 8.250 nan 0.000 0.485 56 V N 1.542 121.455 119.914 -0.002 0.000 2.483 56 V HA 0.136 3.336 4.120 -1.532 0.000 0.295 56 V C 0.029 176.125 176.094 0.004 0.000 1.035 56 V CA -0.784 61.517 62.300 0.001 0.000 0.896 56 V CB 1.748 33.574 31.823 0.005 0.000 0.986 56 V HN -0.006 nan 8.190 nan 0.000 0.447 57 T N 4.236 118.794 114.554 0.006 0.000 2.743 57 T HA 0.457 3.888 4.350 -1.532 0.000 0.293 57 T C -0.208 174.501 174.700 0.015 0.000 0.945 57 T CA -0.198 61.906 62.100 0.007 0.000 1.030 57 T CB 1.080 69.951 68.868 0.005 0.000 0.912 57 T HN 0.385 nan 8.240 nan 0.000 0.483 58 V N 4.752 124.675 119.914 0.015 0.000 2.370 58 V HA 0.473 3.674 4.120 -1.532 0.000 0.283 58 V C 0.302 176.411 176.094 0.026 0.000 1.023 58 V CA -0.595 61.722 62.300 0.028 0.000 0.857 58 V CB 1.543 33.381 31.823 0.025 0.000 0.985 58 V HN 0.946 nan 8.190 nan 0.000 0.443 59 T N 5.491 120.070 114.554 0.042 0.000 2.841 59 T HA 0.594 4.025 4.350 -1.532 0.000 0.283 59 T C -0.907 173.827 174.700 0.056 0.000 1.000 59 T CA -0.297 61.807 62.100 0.006 0.000 0.977 59 T CB 1.602 70.462 68.868 -0.014 0.000 0.979 59 T HN 0.450 nan 8.240 nan 0.000 0.446 60 F N 2.948 122.797 119.950 -0.168 0.000 2.469 60 F HA 0.703 4.315 4.527 -1.525 0.000 0.332 60 F C -1.759 173.885 175.800 -0.261 0.000 1.103 60 F CA -0.927 57.006 58.000 -0.113 0.000 0.979 60 F CB 1.079 40.029 39.000 -0.084 0.000 1.137 60 F HN 0.520 nan 8.300 nan 0.000 0.463 61 Y N 5.298 125.001 120.300 -0.994 0.000 2.406 61 Y HA 0.402 4.042 4.550 -1.516 0.000 0.340 61 Y C -2.372 172.842 175.900 -1.145 0.000 0.975 61 Y CA -2.617 55.004 58.100 -0.798 0.000 1.056 61 Y CB 1.634 39.858 38.460 -0.394 0.000 1.210 61 Y HN 0.407 nan 8.280 nan 0.000 0.448 62 P HA 0.045 nan 4.420 nan 0.000 0.268 62 P C -1.255 176.071 177.300 0.043 0.000 1.204 62 P CA 0.399 63.407 63.100 -0.153 0.000 0.768 62 P CB 0.983 32.737 31.700 0.089 0.000 0.842 63 Y N 1.642 121.896 120.300 -0.076 0.000 2.436 63 Y HA 0.348 3.983 4.550 -1.524 0.000 0.327 63 Y C -1.888 174.006 175.900 -0.010 0.000 1.138 63 Y CA -1.292 56.778 58.100 -0.050 0.000 1.042 63 Y CB 1.671 40.084 38.460 -0.079 0.000 1.302 63 Y HN 0.253 nan 8.280 nan 0.000 0.439 64 D N 4.688 124.838 120.400 -0.416 0.000 2.425 64 D HA 0.263 3.984 4.640 -1.532 0.000 0.240 64 D C 0.901 176.753 176.300 -0.745 0.000 1.080 64 D CA -0.231 53.518 54.000 -0.418 0.000 0.836 64 D CB 1.893 42.584 40.800 -0.182 0.000 1.125 64 D HN 0.522 nan 8.370 nan 0.000 0.525 65 V N 2.158 121.654 119.914 -0.697 0.000 3.026 65 V HA -0.115 3.086 4.120 -1.532 0.000 0.265 65 V C 1.669 177.594 176.094 -0.283 0.000 1.121 65 V CA 2.003 63.961 62.300 -0.570 0.000 1.142 65 V CB -1.481 30.187 31.823 -0.259 0.000 0.730 65 V HN 0.670 nan 8.190 nan 0.000 0.503 66 T N -0.588 113.838 114.554 -0.214 0.000 3.148 66 T HA 0.188 3.619 4.350 -1.532 0.000 0.253 66 T C 0.699 175.341 174.700 -0.097 0.000 1.134 66 T CA 0.459 62.486 62.100 -0.121 0.000 1.051 66 T CB -0.811 68.007 68.868 -0.082 0.000 0.959 66 T HN 0.872 nan 8.240 nan 0.000 0.525 67 V N -0.679 119.168 119.914 -0.112 0.000 3.237 67 V HA 0.445 3.646 4.120 -1.532 0.000 0.305 67 V C -2.413 173.664 176.094 -0.029 0.000 1.096 67 V CA -2.264 60.004 62.300 -0.053 0.000 1.130 67 V CB -0.435 31.373 31.823 -0.025 0.000 1.048 67 V HN 0.047 nan 8.190 nan 0.000 0.484 68 P HA 0.215 nan 4.420 nan 0.000 0.269 68 P C 0.941 178.243 177.300 0.004 0.000 1.215 68 P CA -0.071 63.023 63.100 -0.010 0.000 0.780 68 P CB 0.466 32.161 31.700 -0.007 0.000 0.898 69 I N 1.439 122.008 120.570 -0.003 0.000 2.335 69 I HA -0.304 2.947 4.170 -1.532 0.000 0.251 69 I C 1.801 177.927 176.117 0.015 0.000 1.129 69 I CA 1.628 62.932 61.300 0.008 0.000 1.402 69 I CB -0.240 37.755 38.000 -0.009 0.000 1.069 69 I HN 0.376 nan 8.210 nan 0.000 0.424 70 A N 0.401 123.225 122.820 0.007 0.000 1.940 70 A HA -0.215 3.186 4.320 -1.532 0.000 0.219 70 A C 2.139 179.735 177.584 0.020 0.000 1.176 70 A CA 1.688 53.728 52.037 0.006 0.000 0.631 70 A CB -0.485 18.515 19.000 -0.000 0.000 0.814 70 A HN 0.494 nan 8.150 nan 0.000 0.446 71 E N -0.519 119.699 120.200 0.031 0.000 2.107 71 E HA -0.101 3.330 4.350 -1.532 0.000 0.191 71 E C 2.069 178.710 176.600 0.070 0.000 0.982 71 E CA 1.544 57.972 56.400 0.047 0.000 0.809 71 E CB -0.778 28.953 29.700 0.053 0.000 0.756 71 E HN 0.580 nan 8.360 nan 0.000 0.459 72 T N 1.047 115.659 114.554 0.097 0.000 2.746 72 T HA -0.101 3.330 4.350 -1.532 0.000 0.267 72 T C 1.983 176.688 174.700 0.009 0.000 1.039 72 T CA 1.741 63.898 62.100 0.095 0.000 1.142 72 T CB -0.347 68.605 68.868 0.141 0.000 0.866 72 T HN 0.168 nan 8.240 nan 0.000 0.444 73 T N 1.674 116.250 114.554 0.037 0.000 2.684 73 T HA -0.120 3.311 4.350 -1.532 0.000 0.267 73 T C 1.963 176.703 174.700 0.066 0.000 1.036 73 T CA 1.268 63.411 62.100 0.072 0.000 1.148 73 T CB -0.194 68.695 68.868 0.035 0.000 0.863 73 T HN 0.370 nan 8.240 nan 0.000 0.436 74 K N 0.332 120.748 120.400 0.027 0.000 2.032 74 K HA -0.117 3.284 4.320 -1.532 0.000 0.209 74 K C 2.277 178.864 176.600 -0.023 0.000 1.048 74 K CA 1.245 57.541 56.287 0.015 0.000 0.927 74 K CB -0.317 32.191 32.500 0.012 0.000 0.712 74 K HN 0.205 nan 8.250 nan 0.000 0.441 75 L N 1.372 122.549 121.223 -0.076 0.000 2.093 75 L HA -0.087 3.334 4.340 -1.532 0.000 0.208 75 L C 1.914 178.618 176.870 -0.276 0.000 1.085 75 L CA 1.330 56.049 54.840 -0.203 0.000 0.755 75 L CB -0.215 41.679 42.059 -0.275 0.000 0.904 75 L HN 0.193 nan 8.230 nan 0.000 0.435 76 L N -0.796 120.302 121.223 -0.208 0.000 2.093 76 L HA -0.188 3.233 4.340 -1.532 0.000 0.208 76 L C 2.570 179.361 176.870 -0.131 0.000 1.085 76 L CA 0.930 55.617 54.840 -0.254 0.000 0.755 76 L CB -0.569 41.293 42.059 -0.329 0.000 0.904 76 L HN 0.207 nan 8.230 nan 0.000 0.435 77 K N 0.157 120.603 120.400 0.076 0.000 2.032 77 K HA -0.146 3.255 4.320 -1.532 0.000 0.209 77 K C 2.067 178.713 176.600 0.076 0.000 1.048 77 K CA 1.960 58.361 56.287 0.190 0.000 0.927 77 K CB -0.737 31.862 32.500 0.166 0.000 0.712 77 K HN 0.150 nan 8.250 nan 0.000 0.441 78 T N 1.002 115.544 114.554 -0.021 0.000 2.720 78 T HA -0.102 3.329 4.350 -1.532 0.000 0.268 78 T C 1.869 176.515 174.700 -0.091 0.000 1.037 78 T CA 1.666 63.739 62.100 -0.046 0.000 1.144 78 T CB -0.226 68.591 68.868 -0.086 0.000 0.864 78 T HN 0.154 nan 8.240 nan 0.000 0.444 79 I N -0.278 120.149 120.570 -0.239 0.000 2.286 79 I HA -0.066 3.185 4.170 -1.532 0.000 0.245 79 I C 1.947 177.947 176.117 -0.195 0.000 1.104 79 I CA 1.316 62.446 61.300 -0.284 0.000 1.397 79 I CB -0.381 37.335 38.000 -0.473 0.000 1.072 79 I HN 0.163 nan 8.210 nan 0.000 0.417 80 F N 0.999 120.802 119.950 -0.244 0.000 2.293 80 F HA -0.128 3.671 4.527 -1.214 0.000 0.300 80 F C 2.572 178.355 175.800 -0.028 0.000 1.086 80 F CA 1.086 58.996 58.000 -0.151 0.000 1.375 80 F CB -0.399 38.475 39.000 -0.210 0.000 1.045 80 F HN -0.004 nan 8.300 nan 0.000 0.516 81 A N -0.585 122.323 122.820 0.146 0.000 1.930 81 A HA -0.228 3.173 4.320 -1.532 0.000 0.217 81 A C 2.174 179.799 177.584 0.067 0.000 1.175 81 A CA 1.596 53.698 52.037 0.108 0.000 0.627 81 A CB -0.715 18.337 19.000 0.087 0.000 0.815 81 A HN 0.435 nan 8.150 nan 0.000 0.443 82 Q N -0.537 119.288 119.800 0.041 0.000 2.083 82 Q HA -0.042 3.379 4.340 -1.532 0.000 0.198 82 Q C 1.726 177.732 176.000 0.009 0.000 0.969 82 Q CA 1.426 57.251 55.803 0.035 0.000 0.838 82 Q CB -0.077 28.697 28.738 0.060 0.000 0.900 82 Q HN 0.686 nan 8.270 nan 0.000 0.436 83 L N -1.047 120.154 121.223 -0.037 0.000 2.515 83 L HA 0.089 3.510 4.340 -1.532 0.000 0.223 83 L C 0.857 177.714 176.870 -0.021 0.000 1.079 83 L CA 0.002 54.807 54.840 -0.058 0.000 0.857 83 L CB 0.332 42.302 42.059 -0.149 0.000 1.050 83 L HN 0.033 nan 8.230 nan 0.000 0.476 84 K N -0.899 119.520 120.400 0.032 0.000 4.998 84 K HA -0.175 3.226 4.320 -1.532 0.000 0.444 84 K C 0.643 177.357 176.600 0.190 0.000 0.393 84 K CA 2.153 58.514 56.287 0.125 0.000 1.908 84 K CB -1.938 30.617 32.500 0.092 0.000 0.757 84 K HN 0.544 nan 8.250 nan 0.000 0.588 85 T N -1.310 113.288 114.554 0.073 0.000 2.907 85 T HA 0.754 4.185 4.350 -1.532 0.000 0.292 85 T C -0.300 174.354 174.700 -0.078 0.000 1.043 85 T CA -0.716 61.455 62.100 0.117 0.000 1.003 85 T CB 2.880 71.816 68.868 0.114 0.000 1.084 85 T HN -0.033 nan 8.240 nan 0.000 0.483 86 V N 2.275 122.215 119.914 0.044 0.000 2.525 86 V HA 0.345 3.546 4.120 -1.532 0.000 0.299 86 V C -0.052 176.240 176.094 0.329 0.000 1.034 86 V CA -0.652 61.667 62.300 0.032 0.000 0.863 86 V CB 1.810 33.485 31.823 -0.247 0.000 0.999 86 V HN 1.041 nan 8.190 nan 0.000 0.423 87 D N 2.483 122.988 120.400 0.175 0.000 2.216 87 D HA 0.093 3.814 4.640 -1.532 0.000 0.208 87 D C 0.230 176.600 176.300 0.115 0.000 0.960 87 D CA 1.232 55.285 54.000 0.088 0.000 0.861 87 D CB 1.269 42.124 40.800 0.091 0.000 0.985 87 D HN 0.339 nan 8.370 nan 0.000 0.493 88 V N 1.589 121.651 119.914 0.247 0.000 2.760 88 V HA 0.298 3.499 4.120 -1.532 0.000 0.309 88 V C -0.978 175.287 176.094 0.284 0.000 1.077 88 V CA -0.968 61.483 62.300 0.253 0.000 0.910 88 V CB 2.823 34.755 31.823 0.182 0.000 1.008 88 V HN -0.050 nan 8.190 nan 0.000 0.424 89 L N 6.057 127.468 121.223 0.312 0.000 2.325 89 L HA 0.704 4.125 4.340 -1.532 0.000 0.281 89 L C -0.819 176.096 176.870 0.075 0.000 1.004 89 L CA 0.111 55.042 54.840 0.151 0.000 0.823 89 L CB 1.250 43.357 42.059 0.080 0.000 1.236 89 L HN 0.579 nan 8.230 nan 0.000 0.415 90 I N 5.230 125.819 120.570 0.031 0.000 2.330 90 I HA 0.357 3.608 4.170 -1.532 0.000 0.289 90 I C -0.367 175.822 176.117 0.120 0.000 1.001 90 I CA -0.433 60.859 61.300 -0.014 0.000 1.193 90 I CB 1.097 38.884 38.000 -0.355 0.000 1.345 90 I HN 0.563 nan 8.210 nan 0.000 0.461 91 N N 5.619 124.397 118.700 0.130 0.000 2.589 91 N HA 0.251 4.072 4.740 -1.532 0.000 0.232 91 N C 0.623 176.262 175.510 0.215 0.000 1.015 91 N CA -0.006 53.146 53.050 0.170 0.000 0.931 91 N CB 1.854 40.413 38.487 0.119 0.000 1.150 91 N HN 0.860 nan 8.380 nan 0.000 0.512 92 G N 0.013 109.001 108.800 0.314 0.000 3.324 92 G HA2 0.222 3.263 3.960 -1.532 0.000 0.251 92 G HA3 0.222 3.263 3.960 -1.532 0.000 0.251 92 G C 0.506 175.543 174.900 0.228 0.000 1.072 92 G CA -0.140 45.161 45.100 0.335 0.000 0.787 92 G HN 0.569 nan 8.290 nan 0.000 0.537 93 A N 0.212 123.132 122.820 0.168 0.000 2.477 93 A HA 0.661 4.062 4.320 -1.532 0.000 0.246 93 A C 0.619 178.258 177.584 0.091 0.000 1.078 93 A CA 0.605 52.707 52.037 0.109 0.000 0.770 93 A CB 0.373 19.413 19.000 0.067 0.000 1.011 93 A HN 1.061 nan 8.150 nan 0.000 0.494 94 G N 0.855 109.708 108.800 0.089 0.000 2.755 94 G HA2 0.561 3.601 3.960 -1.532 0.000 0.297 94 G HA3 0.561 3.601 3.960 -1.532 0.000 0.297 94 G C -0.828 174.136 174.900 0.106 0.000 1.441 94 G CA -0.231 44.932 45.100 0.105 0.000 0.964 94 G HN 1.400 nan 8.290 nan 0.000 0.540 95 I N -1.040 119.607 120.570 0.128 0.000 2.740 95 I HA 0.812 4.063 4.170 -1.532 0.000 0.303 95 I C -1.119 175.076 176.117 0.130 0.000 1.044 95 I CA -1.416 59.940 61.300 0.094 0.000 1.064 95 I CB 2.660 40.700 38.000 0.068 0.000 1.249 95 I HN 0.415 nan 8.210 nan 0.000 0.433 96 L N 4.160 125.359 121.223 -0.040 0.000 2.401 96 L HA 0.528 3.949 4.340 -1.532 0.000 0.263 96 L C -1.798 175.007 176.870 -0.109 0.000 1.004 96 L CA 0.152 54.830 54.840 -0.271 0.000 0.881 96 L CB 0.763 42.408 42.059 -0.691 0.000 1.219 96 L HN 0.796 nan 8.230 nan 0.000 0.441 97 D N 2.275 122.681 120.400 0.009 0.000 2.362 97 D HA 0.084 3.805 4.640 -1.532 0.000 0.228 97 D C -0.192 176.178 176.300 0.118 0.000 1.326 97 D CA -0.277 53.754 54.000 0.051 0.000 0.927 97 D CB 1.147 41.976 40.800 0.049 0.000 1.501 97 D HN 0.328 nan 8.370 nan 0.000 0.519 98 D N 0.428 120.918 120.400 0.150 0.000 2.352 98 D HA 0.026 3.747 4.640 -1.532 0.000 0.232 98 D C 1.307 177.840 176.300 0.388 0.000 1.055 98 D CA 0.492 54.657 54.000 0.276 0.000 0.891 98 D CB 0.055 41.060 40.800 0.342 0.000 0.897 98 D HN 0.597 nan 8.370 nan 0.000 0.529 99 H N -0.572 118.587 119.070 0.148 0.000 2.535 99 H HA 0.154 3.791 4.556 -1.532 0.000 0.273 99 H C 0.373 175.761 175.328 0.099 0.000 0.983 99 H CA 0.268 56.377 56.048 0.103 0.000 1.238 99 H CB 0.584 30.383 29.762 0.062 0.000 1.412 99 H HN 0.073 nan 8.280 nan 0.000 0.562 100 Q N 1.237 121.174 119.800 0.228 0.000 2.730 100 Q HA 0.158 3.579 4.340 -1.532 0.000 0.244 100 Q C 0.575 176.661 176.000 0.143 0.000 1.176 100 Q CA -0.289 55.606 55.803 0.153 0.000 1.024 100 Q CB 1.127 29.935 28.738 0.117 0.000 1.215 100 Q HN 0.464 nan 8.270 nan 0.000 0.542 101 I N 0.301 120.962 120.570 0.151 0.000 2.113 101 I HA -0.297 2.954 4.170 -1.532 0.000 0.238 101 I C 1.767 177.939 176.117 0.092 0.000 1.070 101 I CA 1.224 62.607 61.300 0.138 0.000 1.332 101 I CB 0.168 38.263 38.000 0.157 0.000 1.044 101 I HN 0.451 nan 8.210 nan 0.000 0.402 102 E N 0.529 120.774 120.200 0.076 0.000 2.058 102 E HA -0.266 3.165 4.350 -1.532 0.000 0.194 102 E C 2.206 178.833 176.600 0.045 0.000 0.997 102 E CA 1.367 57.799 56.400 0.052 0.000 0.801 102 E CB -0.189 29.535 29.700 0.041 0.000 0.746 102 E HN 0.197 nan 8.360 nan 0.000 0.450 103 R N -0.307 120.223 120.500 0.050 0.000 2.092 103 R HA -0.069 3.352 4.340 -1.532 0.000 0.231 103 R C 2.167 178.496 176.300 0.048 0.000 1.119 103 R CA 1.803 57.928 56.100 0.041 0.000 0.970 103 R CB -0.559 29.768 30.300 0.044 0.000 0.864 103 R HN 0.114 nan 8.270 nan 0.000 0.440 104 T N 0.623 115.220 114.554 0.072 0.000 2.720 104 T HA -0.134 3.296 4.350 -1.532 0.000 0.268 104 T C 1.678 176.410 174.700 0.054 0.000 1.037 104 T CA 1.750 63.900 62.100 0.084 0.000 1.144 104 T CB -0.145 68.794 68.868 0.117 0.000 0.864 104 T HN 0.197 nan 8.240 nan 0.000 0.444 105 I N 0.875 121.473 120.570 0.047 0.000 2.286 105 I HA -0.078 3.173 4.170 -1.532 0.000 0.245 105 I C 2.841 178.980 176.117 0.037 0.000 1.104 105 I CA 0.867 62.195 61.300 0.046 0.000 1.397 105 I CB -0.392 37.636 38.000 0.046 0.000 1.072 105 I HN 0.170 nan 8.210 nan 0.000 0.417 106 A N 0.371 123.201 122.820 0.016 0.000 1.902 106 A HA -0.129 3.272 4.320 -1.532 0.000 0.217 106 A C 2.404 179.970 177.584 -0.029 0.000 1.181 106 A CA 1.701 53.730 52.037 -0.015 0.000 0.623 106 A CB -0.798 18.193 19.000 -0.015 0.000 0.818 106 A HN 0.230 nan 8.150 nan 0.000 0.443 107 V N 0.612 120.520 119.914 -0.009 0.000 2.273 107 V HA -0.171 3.029 4.120 -1.532 0.000 0.242 107 V C 2.136 178.227 176.094 -0.004 0.000 1.035 107 V CA 2.047 64.338 62.300 -0.014 0.000 1.013 107 V CB -0.931 30.896 31.823 0.007 0.000 0.652 107 V HN 0.530 nan 8.190 nan 0.000 0.452 108 N N -1.257 117.452 118.700 0.015 0.000 2.331 108 N HA -0.098 3.723 4.740 -1.532 0.000 0.180 108 N C 1.464 177.004 175.510 0.050 0.000 1.019 108 N CA 1.258 54.314 53.050 0.009 0.000 0.881 108 N CB -0.133 38.327 38.487 -0.045 0.000 0.972 108 N HN 0.638 nan 8.380 nan 0.000 0.435 109 Y N 0.513 120.743 120.300 -0.116 0.000 2.740 109 Y HA 0.161 3.796 4.550 -1.526 0.000 0.257 109 Y C 2.099 177.888 175.900 -0.186 0.000 1.064 109 Y CA 0.883 58.885 58.100 -0.162 0.000 1.351 109 Y CB -0.385 37.980 38.460 -0.158 0.000 1.439 109 Y HN -0.121 nan 8.280 nan 0.000 0.488 110 T N 0.257 114.657 114.554 -0.255 0.000 2.665 110 T HA -0.166 3.265 4.350 -1.532 0.000 0.268 110 T C 2.011 176.549 174.700 -0.270 0.000 1.035 110 T CA 1.781 63.678 62.100 -0.339 0.000 1.151 110 T CB -1.108 67.662 68.868 -0.164 0.000 0.862 110 T HN 0.551 nan 8.240 nan 0.000 0.438 111 G N 1.118 109.821 108.800 -0.162 0.000 2.418 111 G HA2 -0.138 2.903 3.960 -1.532 0.000 0.217 111 G HA3 -0.138 2.903 3.960 -1.532 0.000 0.217 111 G C 1.535 176.372 174.900 -0.106 0.000 1.158 111 G CA 0.713 45.743 45.100 -0.118 0.000 0.771 111 G HN 0.483 nan 8.290 nan 0.000 0.545 112 L N 0.499 121.647 121.223 -0.125 0.000 2.017 112 L HA -0.078 3.343 4.340 -1.532 0.000 0.208 112 L C 2.905 179.672 176.870 -0.173 0.000 1.073 112 L CA 1.158 55.944 54.840 -0.090 0.000 0.745 112 L CB -0.217 41.809 42.059 -0.055 0.000 0.894 112 L HN 0.105 nan 8.230 nan 0.000 0.432 113 V N 0.465 120.110 119.914 -0.448 0.000 2.343 113 V HA -0.294 2.907 4.120 -1.532 0.000 0.247 113 V C 2.301 178.267 176.094 -0.214 0.000 1.051 113 V CA 2.066 64.023 62.300 -0.570 0.000 1.036 113 V CB -0.876 30.381 31.823 -0.942 0.000 0.654 113 V HN 0.533 nan 8.190 nan 0.000 0.451 114 N N -0.018 118.576 118.700 -0.177 0.000 2.188 114 N HA -0.114 3.707 4.740 -1.532 0.000 0.184 114 N C 1.924 177.426 175.510 -0.013 0.000 1.018 114 N CA 1.853 54.857 53.050 -0.077 0.000 0.858 114 N CB -0.537 37.910 38.487 -0.068 0.000 0.989 114 N HN 0.475 nan 8.380 nan 0.000 0.426 115 T N 0.144 114.705 114.554 0.013 0.000 2.777 115 T HA -0.072 3.359 4.350 -1.532 0.000 0.266 115 T C 1.905 176.607 174.700 0.003 0.000 1.040 115 T CA 1.458 63.581 62.100 0.040 0.000 1.141 115 T CB -0.506 68.419 68.868 0.096 0.000 0.868 115 T HN 0.266 nan 8.240 nan 0.000 0.444 116 T N 1.963 116.539 114.554 0.037 0.000 2.708 116 T HA -0.118 3.313 4.350 -1.532 0.000 0.266 116 T C 2.317 177.054 174.700 0.061 0.000 1.037 116 T CA 1.704 63.850 62.100 0.077 0.000 1.146 116 T CB -0.733 68.271 68.868 0.226 0.000 0.865 116 T HN 0.396 nan 8.240 nan 0.000 0.435 117 T N 1.932 116.526 114.554 0.066 0.000 2.746 117 T HA -0.022 3.409 4.350 -1.532 0.000 0.267 117 T C 2.367 177.076 174.700 0.015 0.000 1.039 117 T CA 1.159 63.289 62.100 0.049 0.000 1.142 117 T CB -0.510 68.375 68.868 0.029 0.000 0.866 117 T HN 0.426 nan 8.240 nan 0.000 0.444 118 A N 0.865 123.688 122.820 0.005 0.000 1.898 118 A HA 0.067 3.468 4.320 -1.532 0.000 0.216 118 A C 2.267 179.870 177.584 0.033 0.000 1.181 118 A CA 1.036 53.081 52.037 0.014 0.000 0.620 118 A CB -0.696 18.318 19.000 0.023 0.000 0.819 118 A HN 0.535 nan 8.150 nan 0.000 0.442 119 I N -0.566 119.967 120.570 -0.062 0.000 2.676 119 I HA -0.110 3.141 4.170 -1.532 0.000 0.259 119 I C 1.816 177.835 176.117 -0.163 0.000 1.194 119 I CA 0.460 61.631 61.300 -0.216 0.000 1.473 119 I CB 0.038 37.691 38.000 -0.580 0.000 1.096 119 I HN 0.185 nan 8.210 nan 0.000 0.443 120 L N 0.513 121.722 121.223 -0.023 0.000 2.191 120 L HA -0.258 3.162 4.340 -1.532 0.000 0.212 120 L C 1.910 178.808 176.870 0.045 0.000 1.103 120 L CA 1.850 56.740 54.840 0.083 0.000 0.769 120 L CB -1.319 40.789 42.059 0.082 0.000 0.908 120 L HN 0.330 nan 8.230 nan 0.000 0.438 121 D N -0.701 119.673 120.400 -0.043 0.000 2.178 121 D HA -0.203 3.518 4.640 -1.532 0.000 0.201 121 D C 1.966 178.094 176.300 -0.286 0.000 0.980 121 D CA 1.143 55.030 54.000 -0.188 0.000 0.842 121 D CB 0.062 40.671 40.800 -0.319 0.000 0.948 121 D HN 0.261 nan 8.370 nan 0.000 0.472 122 F N -1.683 118.099 119.950 -0.280 0.000 2.473 122 F HA 0.107 4.394 4.527 -0.400 0.000 0.294 122 F C 1.447 177.263 175.800 0.027 0.000 1.103 122 F CA 0.162 57.946 58.000 -0.360 0.000 1.442 122 F CB -0.034 38.335 39.000 -1.052 0.000 1.097 122 F HN 0.084 nan 8.300 nan 0.000 0.547 123 W N -0.239 121.119 121.300 0.096 0.000 2.842 123 W HA 0.173 3.950 4.660 -1.472 0.000 0.267 123 W C 0.485 177.031 176.519 0.046 0.000 1.219 123 W CA -0.345 57.057 57.345 0.095 0.000 1.458 123 W CB -0.710 28.822 29.460 0.119 0.000 1.006 123 W HN -0.277 nan 8.180 nan 0.000 0.603 124 D N 2.072 122.622 120.400 0.250 0.000 2.520 124 D HA -0.094 3.627 4.640 -1.532 0.000 0.243 124 D C 1.546 177.898 176.300 0.087 0.000 1.160 124 D CA 0.665 54.746 54.000 0.135 0.000 0.877 124 D CB 1.023 41.869 40.800 0.077 0.000 1.150 124 D HN 0.251 nan 8.370 nan 0.000 0.494 125 K N 3.794 124.231 120.400 0.062 0.000 2.283 125 K HA -0.126 3.275 4.320 -1.532 0.000 0.202 125 K C 1.470 178.084 176.600 0.024 0.000 1.048 125 K CA 0.703 57.012 56.287 0.036 0.000 0.948 125 K CB 0.067 32.579 32.500 0.019 0.000 0.742 125 K HN 0.286 nan 8.250 nan 0.000 0.458 126 R N 1.007 121.520 120.500 0.021 0.000 2.189 126 R HA 0.021 3.441 4.340 -1.532 0.000 0.223 126 R C 1.422 177.724 176.300 0.004 0.000 1.092 126 R CA 1.077 57.183 56.100 0.010 0.000 0.989 126 R CB -0.015 30.290 30.300 0.007 0.000 0.876 126 R HN 0.213 nan 8.270 nan 0.000 0.457 127 K N -0.450 119.954 120.400 0.006 0.000 2.387 127 K HA 0.129 3.530 4.320 -1.532 0.000 0.198 127 K C 0.499 177.098 176.600 -0.002 0.000 1.022 127 K CA 0.498 56.780 56.287 -0.009 0.000 1.128 127 K CB 1.229 33.713 32.500 -0.027 0.000 0.853 127 K HN 0.338 nan 8.250 nan 0.000 0.523 128 G N 1.223 110.031 108.800 0.013 0.000 2.141 128 G HA2 -0.225 2.816 3.960 -1.532 0.000 0.242 128 G HA3 -0.225 2.816 3.960 -1.532 0.000 0.242 128 G C 0.364 175.288 174.900 0.040 0.000 0.982 128 G CA -0.139 44.972 45.100 0.019 0.000 0.662 128 G HN 0.474 nan 8.290 nan 0.000 0.527 129 G N -0.225 108.611 108.800 0.059 0.000 2.562 129 G HA2 0.638 3.678 3.960 -1.532 0.000 0.275 129 G HA3 0.638 3.678 3.960 -1.532 0.000 0.275 129 G C -0.617 174.335 174.900 0.087 0.000 1.196 129 G CA -0.353 44.812 45.100 0.109 0.000 0.908 129 G HN 0.131 nan 8.290 nan 0.000 0.524 130 P HA 0.198 nan 4.420 nan 0.000 0.255 130 P C 0.937 178.178 177.300 -0.097 0.000 1.248 130 P CA 0.869 63.973 63.100 0.008 0.000 0.807 130 P CB 0.263 31.978 31.700 0.025 0.000 1.150 131 G N -0.870 107.866 108.800 -0.107 0.000 2.760 131 G HA2 0.251 3.292 3.960 -1.532 0.000 0.246 131 G HA3 0.251 3.292 3.960 -1.532 0.000 0.246 131 G C -0.306 174.162 174.900 -0.721 0.000 1.359 131 G CA -0.628 44.342 45.100 -0.217 0.000 0.861 131 G HN 0.619 nan 8.290 nan 0.000 0.541 132 G N -1.804 106.527 108.800 -0.781 0.000 2.430 132 G HA2 0.669 3.710 3.960 -1.532 0.000 0.300 132 G HA3 0.669 3.710 3.960 -1.532 0.000 0.300 132 G C -1.538 172.964 174.900 -0.663 0.000 1.330 132 G CA -0.210 43.985 45.100 -1.509 0.000 0.813 132 G HN 1.274 nan 8.290 nan 0.000 0.487 133 I N 0.360 120.650 120.570 -0.467 0.000 2.498 133 I HA 0.511 3.762 4.170 -1.532 0.000 0.290 133 I C -0.617 175.546 176.117 0.077 0.000 1.032 133 I CA -0.709 60.526 61.300 -0.110 0.000 1.073 133 I CB 2.264 40.215 38.000 -0.081 0.000 1.251 133 I HN 0.246 nan 8.210 nan 0.000 0.426 134 I N 5.482 126.044 120.570 -0.014 0.000 2.389 134 I HA 0.307 3.558 4.170 -1.532 0.000 0.288 134 I C -0.747 175.149 176.117 -0.368 0.000 0.999 134 I CA -0.544 60.740 61.300 -0.026 0.000 1.129 134 I CB 1.893 39.926 38.000 0.054 0.000 1.288 134 I HN 0.549 nan 8.210 nan 0.000 0.444 135 C N 7.331 126.448 119.300 -0.305 0.000 2.264 135 C HA 0.491 4.032 4.460 -1.532 0.000 0.322 135 C C -0.390 174.514 174.990 -0.142 0.000 1.210 135 C CA -0.526 58.223 59.018 -0.449 0.000 1.539 135 C CB -0.598 27.050 27.740 -0.152 0.000 2.167 135 C HN 0.666 nan 8.230 nan 0.000 0.463 136 N N 4.983 123.614 118.700 -0.116 0.000 2.430 136 N HA 0.476 4.297 4.740 -1.532 0.000 0.292 136 N C -0.529 174.984 175.510 0.006 0.000 1.051 136 N CA -0.281 52.772 53.050 0.006 0.000 0.917 136 N CB 1.568 40.087 38.487 0.054 0.000 1.164 136 N HN 0.659 nan 8.380 nan 0.000 0.484 137 I N 1.679 122.276 120.570 0.045 0.000 2.322 137 I HA 0.192 3.443 4.170 -1.532 0.000 0.292 137 I C 1.435 177.557 176.117 0.009 0.000 1.060 137 I CA -0.193 61.112 61.300 0.009 0.000 1.309 137 I CB 0.496 38.558 38.000 0.104 0.000 1.415 137 I HN 0.524 nan 8.210 nan 0.000 0.492 138 G N 4.085 112.872 108.800 -0.020 0.000 3.372 138 G HA2 0.492 3.533 3.960 -1.532 0.000 0.178 138 G HA3 0.492 3.533 3.960 -1.532 0.000 0.178 138 G C -0.313 174.531 174.900 -0.095 0.000 1.817 138 G CA -0.082 44.987 45.100 -0.053 0.000 0.996 138 G HN 0.553 nan 8.290 nan 0.000 0.559 139 S N -2.701 112.891 115.700 -0.180 0.000 2.680 139 S HA 0.145 3.696 4.470 -1.532 0.000 0.284 139 S C 0.749 175.054 174.600 -0.491 0.000 1.055 139 S CA 0.238 58.312 58.200 -0.210 0.000 0.849 139 S CB 0.797 63.923 63.200 -0.124 0.000 1.068 139 S HN 1.387 nan 8.310 nan 0.000 0.453 140 V N 1.562 121.205 119.914 -0.452 0.000 2.720 140 V HA -0.006 3.195 4.120 -1.532 0.000 0.256 140 V C 2.405 178.206 176.094 -0.489 0.000 1.082 140 V CA 2.432 64.310 62.300 -0.703 0.000 1.101 140 V CB -2.183 29.527 31.823 -0.188 0.000 0.693 140 V HN 1.157 nan 8.190 nan 0.000 0.479 141 T N -1.612 112.803 114.554 -0.233 0.000 3.007 141 T HA 0.030 3.461 4.350 -1.532 0.000 0.270 141 T C 1.804 176.446 174.700 -0.096 0.000 1.107 141 T CA 1.276 63.328 62.100 -0.080 0.000 1.118 141 T CB -0.634 68.259 68.868 0.042 0.000 0.889 141 T HN 0.640 nan 8.240 nan 0.000 0.506 142 G N -0.314 108.357 108.800 -0.214 0.000 2.650 142 G HA2 0.194 3.235 3.960 -1.532 0.000 0.214 142 G HA3 0.194 3.235 3.960 -1.532 0.000 0.214 142 G C 0.849 175.898 174.900 0.248 0.000 1.136 142 G CA 0.053 45.116 45.100 -0.061 0.000 0.789 142 G HN 0.510 nan 8.290 nan 0.000 0.536 143 F N 0.680 120.744 119.950 0.192 0.000 2.243 143 F HA 0.296 3.903 4.527 -1.533 0.000 0.287 143 F C 0.476 176.377 175.800 0.168 0.000 1.067 143 F CA -0.644 57.531 58.000 0.293 0.000 1.304 143 F CB -0.599 38.553 39.000 0.254 0.000 1.087 143 F HN -0.038 nan 8.300 nan 0.000 0.513 144 N N -0.698 118.167 118.700 0.275 0.000 2.500 144 N HA 0.544 4.365 4.740 -1.532 0.000 0.291 144 N C -0.830 174.750 175.510 0.118 0.000 1.092 144 N CA -0.269 52.884 53.050 0.172 0.000 0.890 144 N CB 1.963 40.546 38.487 0.160 0.000 1.466 144 N HN 0.155 nan 8.380 nan 0.000 0.507 145 A N 1.706 124.593 122.820 0.110 0.000 2.429 145 A HA 0.325 3.725 4.320 -1.532 0.000 0.242 145 A C 0.109 177.761 177.584 0.113 0.000 1.088 145 A CA -0.048 52.050 52.037 0.101 0.000 0.784 145 A CB 0.023 19.087 19.000 0.108 0.000 1.038 145 A HN 0.738 nan 8.150 nan 0.000 0.501 146 I N 1.978 122.597 120.570 0.081 0.000 2.294 146 I HA 0.064 3.315 4.170 -1.532 0.000 0.295 146 I C 0.642 176.758 176.117 -0.002 0.000 1.098 146 I CA -0.033 61.271 61.300 0.006 0.000 1.277 146 I CB 0.333 38.332 38.000 -0.002 0.000 1.434 146 I HN 0.828 nan 8.210 nan 0.000 0.498 147 Y N 3.738 124.073 120.300 0.058 0.000 2.574 147 Y HA -0.135 3.496 4.550 -1.532 0.000 0.294 147 Y C 1.697 177.645 175.900 0.081 0.000 1.142 147 Y CA 0.456 58.585 58.100 0.049 0.000 1.314 147 Y CB -0.639 37.843 38.460 0.036 0.000 0.991 147 Y HN 0.459 nan 8.280 nan 0.000 0.555 148 Q N 1.057 120.700 119.800 -0.262 0.000 2.432 148 Q HA 0.103 3.524 4.340 -1.532 0.000 0.205 148 Q C 0.213 176.279 176.000 0.109 0.000 0.945 148 Q CA 0.843 56.610 55.803 -0.060 0.000 0.924 148 Q CB 0.520 29.147 28.738 -0.184 0.000 1.016 148 Q HN 0.520 nan 8.270 nan 0.000 0.503 149 V N -2.798 117.178 119.914 0.103 0.000 2.320 149 V HA 0.338 3.539 4.120 -1.532 0.000 0.257 149 V C -2.286 173.877 176.094 0.114 0.000 0.996 149 V CA -1.624 60.769 62.300 0.155 0.000 0.928 149 V CB 0.823 32.728 31.823 0.137 0.000 1.169 149 V HN -0.054 nan 8.190 nan 0.000 0.475 150 P HA -0.054 nan 4.420 nan 0.000 0.217 150 P C 1.559 178.784 177.300 -0.125 0.000 1.151 150 P CA 1.141 64.181 63.100 -0.100 0.000 0.828 150 P CB 0.606 32.117 31.700 -0.314 0.000 0.788 151 V N -0.408 119.431 119.914 -0.126 0.000 2.270 151 V HA -0.252 2.949 4.120 -1.532 0.000 0.245 151 V C 2.694 178.793 176.094 0.008 0.000 1.043 151 V CA 1.768 64.023 62.300 -0.075 0.000 1.014 151 V CB -1.750 30.067 31.823 -0.010 0.000 0.645 151 V HN -0.047 nan 8.190 nan 0.000 0.447 152 Y N 1.783 122.059 120.300 -0.040 0.000 2.069 152 Y HA -0.330 3.302 4.550 -1.531 0.000 0.278 152 Y C 2.801 178.664 175.900 -0.062 0.000 1.175 152 Y CA 2.204 60.278 58.100 -0.044 0.000 1.134 152 Y CB -0.502 37.930 38.460 -0.047 0.000 0.965 152 Y HN 0.209 nan 8.280 nan 0.000 0.498 153 S N -0.044 115.692 115.700 0.061 0.000 2.383 153 S HA -0.190 3.361 4.470 -1.532 0.000 0.229 153 S C 2.180 176.698 174.600 -0.135 0.000 1.030 153 S CA 1.146 59.319 58.200 -0.046 0.000 1.002 153 S CB -1.126 62.110 63.200 0.059 0.000 0.829 153 S HN 0.751 nan 8.310 nan 0.000 0.467 154 G N 1.598 110.326 108.800 -0.121 0.000 2.408 154 G HA2 -0.212 2.829 3.960 -1.532 0.000 0.217 154 G HA3 -0.212 2.829 3.960 -1.532 0.000 0.217 154 G C 1.645 176.418 174.900 -0.212 0.000 1.150 154 G CA 1.571 46.585 45.100 -0.143 0.000 0.776 154 G HN 0.638 nan 8.290 nan 0.000 0.542 155 T N -0.472 113.940 114.554 -0.236 0.000 2.788 155 T HA -0.035 3.395 4.350 -1.532 0.000 0.268 155 T C 2.211 176.730 174.700 -0.301 0.000 1.044 155 T CA 1.339 63.279 62.100 -0.266 0.000 1.139 155 T CB -0.120 68.629 68.868 -0.198 0.000 0.867 155 T HN 0.097 nan 8.240 nan 0.000 0.454 156 K N 1.625 121.814 120.400 -0.352 0.000 2.148 156 K HA 0.269 3.669 4.320 -1.532 0.000 0.204 156 K C 2.722 179.207 176.600 -0.191 0.000 1.050 156 K CA 1.194 57.304 56.287 -0.295 0.000 0.942 156 K CB -0.983 31.288 32.500 -0.381 0.000 0.724 156 K HN 0.535 nan 8.250 nan 0.000 0.446 157 A N 1.607 124.331 122.820 -0.159 0.000 1.902 157 A HA -0.109 3.292 4.320 -1.532 0.000 0.217 157 A C 2.427 179.925 177.584 -0.144 0.000 1.181 157 A CA 2.081 54.071 52.037 -0.078 0.000 0.623 157 A CB -0.588 18.390 19.000 -0.036 0.000 0.818 157 A HN 0.286 nan 8.150 nan 0.000 0.443 158 A N -0.574 122.071 122.820 -0.293 0.000 1.902 158 A HA -0.015 3.386 4.320 -1.532 0.000 0.217 158 A C 2.236 179.669 177.584 -0.251 0.000 1.181 158 A CA 1.824 53.558 52.037 -0.505 0.000 0.623 158 A CB -0.980 17.292 19.000 -1.213 0.000 0.818 158 A HN 0.403 nan 8.150 nan 0.000 0.443 159 V N -0.373 119.471 119.914 -0.117 0.000 2.343 159 V HA -0.238 2.963 4.120 -1.532 0.000 0.247 159 V C 2.582 178.730 176.094 0.090 0.000 1.051 159 V CA 1.993 64.359 62.300 0.111 0.000 1.036 159 V CB -0.782 31.073 31.823 0.055 0.000 0.654 159 V HN 0.376 nan 8.190 nan 0.000 0.451 160 V N 0.774 120.677 119.914 -0.019 0.000 2.295 160 V HA -0.284 2.917 4.120 -1.532 0.000 0.246 160 V C 2.434 178.439 176.094 -0.149 0.000 1.049 160 V CA 2.439 64.695 62.300 -0.074 0.000 1.024 160 V CB -0.852 30.916 31.823 -0.092 0.000 0.648 160 V HN 0.670 nan 8.190 nan 0.000 0.447 161 N N -0.107 118.512 118.700 -0.134 0.000 2.106 161 N HA -0.204 3.617 4.740 -1.532 0.000 0.188 161 N C 1.982 177.496 175.510 0.007 0.000 1.029 161 N CA 1.884 54.861 53.050 -0.122 0.000 0.848 161 N CB -0.245 38.211 38.487 -0.053 0.000 1.007 161 N HN 0.462 nan 8.380 nan 0.000 0.423 162 F N 1.890 121.828 119.950 -0.019 0.000 2.095 162 F HA -0.143 3.459 4.527 -1.541 0.000 0.298 162 F C 2.311 178.118 175.800 0.010 0.000 1.104 162 F CA 1.755 59.790 58.000 0.057 0.000 1.232 162 F CB -0.788 38.341 39.000 0.215 0.000 0.987 162 F HN -0.022 nan 8.300 nan 0.000 0.475 163 T N -0.913 113.644 114.554 0.005 0.000 2.777 163 T HA -0.207 3.224 4.350 -1.532 0.000 0.266 163 T C 2.251 176.849 174.700 -0.170 0.000 1.040 163 T CA 1.537 63.566 62.100 -0.118 0.000 1.141 163 T CB -0.664 68.206 68.868 0.003 0.000 0.868 163 T HN 0.397 nan 8.240 nan 0.000 0.444 164 S N 1.038 116.643 115.700 -0.158 0.000 2.383 164 S HA -0.141 3.409 4.470 -1.532 0.000 0.229 164 S C 2.284 176.791 174.600 -0.155 0.000 1.030 164 S CA 1.767 59.864 58.200 -0.172 0.000 1.002 164 S CB -0.505 62.547 63.200 -0.246 0.000 0.829 164 S HN 0.417 nan 8.310 nan 0.000 0.467 165 S N 1.462 117.060 115.700 -0.169 0.000 2.383 165 S HA 0.106 3.657 4.470 -1.532 0.000 0.227 165 S C 1.777 176.251 174.600 -0.209 0.000 1.026 165 S CA 1.173 59.280 58.200 -0.156 0.000 0.981 165 S CB -0.494 62.629 63.200 -0.128 0.000 0.818 165 S HN 0.483 nan 8.310 nan 0.000 0.472 166 L N 1.201 122.221 121.223 -0.338 0.000 2.042 166 L HA -0.199 3.222 4.340 -1.532 0.000 0.210 166 L C 2.795 179.572 176.870 -0.156 0.000 1.076 166 L CA 1.333 55.995 54.840 -0.296 0.000 0.749 166 L CB -0.725 41.122 42.059 -0.354 0.000 0.893 166 L HN 0.342 nan 8.230 nan 0.000 0.432 167 A N -0.079 122.661 122.820 -0.133 0.000 1.933 167 A HA -0.212 3.188 4.320 -1.532 0.000 0.218 167 A C 2.269 179.810 177.584 -0.071 0.000 1.175 167 A CA 1.585 53.573 52.037 -0.082 0.000 0.628 167 A CB -0.326 18.632 19.000 -0.071 0.000 0.814 167 A HN 0.342 nan 8.150 nan 0.000 0.444 168 K N -0.574 119.779 120.400 -0.079 0.000 2.288 168 K HA 0.113 3.513 4.320 -1.532 0.000 0.201 168 K C 1.212 177.781 176.600 -0.051 0.000 1.048 168 K CA 0.673 56.924 56.287 -0.060 0.000 0.956 168 K CB -0.174 32.293 32.500 -0.055 0.000 0.746 168 K HN 0.455 nan 8.250 nan 0.000 0.461 169 L N 0.087 121.274 121.223 -0.060 0.000 2.592 169 L HA 0.092 3.513 4.340 -1.532 0.000 0.227 169 L C 2.170 179.020 176.870 -0.033 0.000 1.127 169 L CA -0.178 54.635 54.840 -0.045 0.000 0.884 169 L CB -0.210 41.815 42.059 -0.057 0.000 1.065 169 L HN 0.112 nan 8.230 nan 0.000 0.457 170 A N 1.444 124.242 122.820 -0.036 0.000 1.917 170 A HA -0.153 3.248 4.320 -1.532 0.000 0.219 170 A C -0.152 177.420 177.584 -0.020 0.000 1.182 170 A CA 1.704 53.725 52.037 -0.026 0.000 0.633 170 A CB -1.636 17.346 19.000 -0.030 0.000 0.819 170 A HN 0.275 nan 8.150 nan 0.000 0.448 171 P HA -0.118 nan 4.420 nan 0.000 0.218 171 P C 1.271 178.564 177.300 -0.011 0.000 1.148 171 P CA 0.970 64.060 63.100 -0.016 0.000 0.822 171 P CB -0.083 31.606 31.700 -0.018 0.000 0.784 172 I N -1.219 119.346 120.570 -0.009 0.000 2.339 172 I HA -0.120 3.131 4.170 -1.532 0.000 0.245 172 I C 2.183 178.303 176.117 0.005 0.000 1.096 172 I CA 1.923 63.221 61.300 -0.003 0.000 1.408 172 I CB -0.920 37.078 38.000 -0.004 0.000 1.092 172 I HN 0.064 nan 8.210 nan 0.000 0.423 173 T N -2.497 112.062 114.554 0.008 0.000 3.044 173 T HA 0.232 3.663 4.350 -1.532 0.000 0.255 173 T C 1.655 176.373 174.700 0.031 0.000 1.073 173 T CA 0.636 62.753 62.100 0.028 0.000 1.125 173 T CB 0.497 69.389 68.868 0.041 0.000 0.908 173 T HN 0.486 nan 8.240 nan 0.000 0.480 174 G N 0.685 109.489 108.800 0.007 0.000 2.157 174 G HA2 -0.201 2.840 3.960 -1.532 0.000 0.248 174 G HA3 -0.201 2.840 3.960 -1.532 0.000 0.248 174 G C 0.011 174.891 174.900 -0.034 0.000 0.979 174 G CA -0.000 45.091 45.100 -0.014 0.000 0.650 174 G HN 0.768 nan 8.290 nan 0.000 0.529 175 V N 2.349 122.263 119.914 0.000 0.000 2.357 175 V HA 0.656 3.857 4.120 -1.532 0.000 0.284 175 V C 0.883 176.971 176.094 -0.011 0.000 1.018 175 V CA 0.005 62.307 62.300 0.004 0.000 0.841 175 V CB 1.304 33.218 31.823 0.152 0.000 0.991 175 V HN 0.645 nan 8.190 nan 0.000 0.437 176 T N 2.244 116.775 114.554 -0.038 0.000 2.902 176 T HA 0.895 4.326 4.350 -1.532 0.000 0.280 176 T C -0.142 174.542 174.700 -0.027 0.000 0.992 176 T CA -0.223 61.864 62.100 -0.022 0.000 1.015 176 T CB 2.032 70.895 68.868 -0.008 0.000 1.044 176 T HN 1.247 nan 8.240 nan 0.000 0.520 177 A N 0.992 123.801 122.820 -0.019 0.000 2.608 177 A HA 0.765 4.166 4.320 -1.532 0.000 0.292 177 A C -1.710 175.859 177.584 -0.026 0.000 1.066 177 A CA -1.253 50.711 52.037 -0.122 0.000 0.676 177 A CB 1.043 19.971 19.000 -0.119 0.000 1.277 177 A HN 1.444 nan 8.150 nan 0.000 0.413 178 Y N -1.879 118.422 120.300 0.001 0.000 2.677 178 Y HA 0.777 4.411 4.550 -1.527 0.000 0.334 178 Y C -0.231 175.698 175.900 0.047 0.000 1.196 178 Y CA -0.593 57.507 58.100 -0.000 0.000 1.059 178 Y CB 0.724 39.208 38.460 0.039 0.000 1.315 178 Y HN 0.900 nan 8.280 nan 0.000 0.455 179 T N 0.037 114.730 114.554 0.232 0.000 2.895 179 T HA 0.662 4.093 4.350 -1.532 0.000 0.283 179 T C -0.565 174.331 174.700 0.328 0.000 1.014 179 T CA -0.683 61.526 62.100 0.181 0.000 1.037 179 T CB 1.516 70.451 68.868 0.112 0.000 1.006 179 T HN 1.303 nan 8.240 nan 0.000 0.468 180 V N 0.484 120.482 119.914 0.140 0.000 2.347 180 V HA 0.588 3.789 4.120 -1.532 0.000 0.280 180 V C -0.622 175.455 176.094 -0.029 0.000 1.021 180 V CA -0.944 61.367 62.300 0.019 0.000 0.847 180 V CB 0.885 32.448 31.823 -0.434 0.000 0.990 180 V HN 0.884 nan 8.190 nan 0.000 0.444 181 N N 5.709 124.456 118.700 0.079 0.000 2.626 181 N HA 0.414 4.235 4.740 -1.532 0.000 0.242 181 N C -2.958 172.562 175.510 0.017 0.000 1.005 181 N CA -1.087 51.973 53.050 0.016 0.000 0.905 181 N CB 2.203 40.719 38.487 0.049 0.000 1.128 181 N HN 0.452 nan 8.380 nan 0.000 0.512 182 P HA 0.076 nan 4.420 nan 0.000 0.272 182 P C 0.645 177.954 177.300 0.016 0.000 1.223 182 P CA -0.043 63.072 63.100 0.025 0.000 0.784 182 P CB 0.840 32.564 31.700 0.040 0.000 0.923 183 G N 2.035 110.863 108.800 0.046 0.000 2.525 183 G HA2 0.344 3.385 3.960 -1.532 0.000 0.287 183 G HA3 0.344 3.385 3.960 -1.532 0.000 0.287 183 G C -0.346 174.578 174.900 0.041 0.000 1.350 183 G CA -0.578 44.549 45.100 0.046 0.000 1.039 183 G HN 0.378 nan 8.290 nan 0.000 0.513 184 I N 0.908 121.504 120.570 0.043 0.000 2.662 184 I HA 0.126 3.376 4.170 -1.532 0.000 0.285 184 I C 0.364 176.512 176.117 0.051 0.000 1.161 184 I CA 0.531 61.854 61.300 0.040 0.000 1.415 184 I CB -0.430 37.599 38.000 0.049 0.000 1.385 184 I HN 0.081 nan 8.210 nan 0.000 0.552 185 T N 7.307 121.889 114.554 0.046 0.000 2.824 185 T HA 0.361 3.792 4.350 -1.532 0.000 0.282 185 T C 0.412 175.145 174.700 0.055 0.000 0.993 185 T CA -0.818 61.316 62.100 0.057 0.000 0.967 185 T CB 1.316 70.225 68.868 0.068 0.000 0.960 185 T HN 0.378 nan 8.240 nan 0.000 0.441 186 R N 3.028 123.564 120.500 0.059 0.000 2.459 186 R HA 0.329 3.750 4.340 -1.532 0.000 0.301 186 R C 0.715 177.046 176.300 0.052 0.000 1.286 186 R CA -0.153 55.984 56.100 0.061 0.000 1.046 186 R CB -0.299 30.037 30.300 0.059 0.000 1.071 186 R HN 0.789 nan 8.270 nan 0.000 0.512 187 T N -3.193 111.393 114.554 0.052 0.000 2.716 187 T HA 0.164 3.595 4.350 -1.532 0.000 0.286 187 T C 1.381 176.111 174.700 0.050 0.000 1.052 187 T CA -0.532 61.591 62.100 0.039 0.000 1.024 187 T CB 1.519 70.408 68.868 0.035 0.000 1.349 187 T HN 0.358 nan 8.240 nan 0.000 0.525 188 T N -0.781 113.792 114.554 0.031 0.000 3.035 188 T HA -0.017 3.414 4.350 -1.532 0.000 0.268 188 T C 1.896 176.638 174.700 0.071 0.000 1.109 188 T CA 0.787 62.918 62.100 0.051 0.000 1.119 188 T CB -0.548 68.329 68.868 0.016 0.000 0.900 188 T HN 0.394 nan 8.240 nan 0.000 0.503 189 L N 2.317 123.553 121.223 0.022 0.000 2.013 189 L HA -0.023 3.398 4.340 -1.532 0.000 0.212 189 L C 2.457 179.279 176.870 -0.080 0.000 1.073 189 L CA 1.958 56.770 54.840 -0.047 0.000 0.753 189 L CB -0.361 41.644 42.059 -0.089 0.000 0.890 189 L HN 0.421 nan 8.230 nan 0.000 0.432 190 V N -4.918 114.989 119.914 -0.011 0.000 3.621 190 V HA 0.013 3.213 4.120 -1.532 0.000 0.285 190 V C 2.268 178.543 176.094 0.303 0.000 1.346 190 V CA 0.597 62.947 62.300 0.083 0.000 1.104 190 V CB -0.886 30.945 31.823 0.014 0.000 0.913 190 V HN 0.551 nan 8.190 nan 0.000 0.432 191 H N 2.001 121.156 119.070 0.141 0.000 2.389 191 H HA 0.127 3.763 4.556 -1.532 0.000 0.299 191 H C 0.715 176.104 175.328 0.103 0.000 1.081 191 H CA 1.564 57.673 56.048 0.103 0.000 1.345 191 H CB 0.556 30.351 29.762 0.056 0.000 1.393 191 H HN 0.517 nan 8.280 nan 0.000 0.520 192 K N -0.030 120.459 120.400 0.147 0.000 2.588 192 K HA 0.285 3.686 4.320 -1.532 0.000 0.250 192 K C -1.796 174.906 176.600 0.169 0.000 0.972 192 K CA -0.564 55.734 56.287 0.019 0.000 0.821 192 K CB 1.306 33.821 32.500 0.025 0.000 1.249 192 K HN 0.129 nan 8.250 nan 0.000 0.442 193 F N -0.000 119.884 119.950 -0.109 0.000 2.713 193 F HA 0.524 4.133 4.527 -1.530 0.000 0.311 193 F C -1.309 174.391 175.800 -0.166 0.000 1.141 193 F CA -1.252 56.670 58.000 -0.130 0.000 0.939 193 F CB 1.005 39.920 39.000 -0.141 0.000 1.325 193 F HN 0.171 nan 8.300 nan 0.000 0.453 194 N N 1.701 120.379 118.700 -0.037 0.000 2.422 194 N HA 0.324 4.145 4.740 -1.532 0.000 0.266 194 N C -0.695 174.766 175.510 -0.083 0.000 1.007 194 N CA -0.338 52.535 53.050 -0.295 0.000 0.941 194 N CB 1.823 39.817 38.487 -0.821 0.000 1.115 194 N HN 0.837 nan 8.380 nan 0.000 0.492 195 S N 1.145 116.812 115.700 -0.056 0.000 2.617 195 S HA 0.240 3.791 4.470 -1.532 0.000 0.269 195 S C -0.070 174.684 174.600 0.255 0.000 1.292 195 S CA -0.894 57.372 58.200 0.111 0.000 1.010 195 S CB 0.840 64.073 63.200 0.055 0.000 0.944 195 S HN 0.602 nan 8.310 nan 0.000 0.536 196 W N 4.091 125.463 121.300 0.120 0.000 2.322 196 W HA 0.296 4.037 4.660 -1.531 0.000 0.328 196 W C 0.382 176.979 176.519 0.131 0.000 1.395 196 W CA -0.518 56.916 57.345 0.149 0.000 1.267 196 W CB -0.601 28.927 29.460 0.114 0.000 1.259 196 W HN 0.747 nan 8.180 nan 0.000 0.560 197 L N 6.708 127.758 121.223 -0.288 0.000 3.858 197 L HA -0.415 3.006 4.340 -1.532 0.000 0.425 197 L C 0.531 177.318 176.870 -0.138 0.000 1.177 197 L CA 0.900 55.501 54.840 -0.398 0.000 0.943 197 L CB -1.648 39.941 42.059 -0.784 0.000 1.861 197 L HN 0.589 nan 8.230 nan 0.000 0.985 198 D N -1.554 118.880 120.400 0.057 0.000 2.701 198 D HA -0.197 3.524 4.640 -1.532 0.000 0.235 198 D C 1.384 177.697 176.300 0.022 0.000 1.155 198 D CA 1.067 55.109 54.000 0.070 0.000 0.649 198 D CB -0.947 39.886 40.800 0.055 0.000 1.050 198 D HN 0.586 nan 8.370 nan 0.000 0.425 199 V N -2.244 117.700 119.914 0.049 0.000 2.490 199 V HA -0.126 3.075 4.120 -1.532 0.000 0.250 199 V C 1.018 177.144 176.094 0.053 0.000 1.061 199 V CA 1.861 64.204 62.300 0.071 0.000 1.064 199 V CB -0.116 31.809 31.823 0.169 0.000 0.670 199 V HN 0.185 nan 8.190 nan 0.000 0.461 200 E N 0.363 120.578 120.200 0.025 0.000 2.731 200 E HA 0.409 3.840 4.350 -1.532 0.000 0.248 200 E C -2.230 174.324 176.600 -0.076 0.000 1.084 200 E CA -2.390 53.996 56.400 -0.023 0.000 0.776 200 E CB 1.588 31.261 29.700 -0.044 0.000 1.404 200 E HN 0.212 nan 8.360 nan 0.000 0.395 201 P HA -0.091 nan 4.420 nan 0.000 0.222 201 P C 0.214 177.432 177.300 -0.137 0.000 1.147 201 P CA 1.001 64.048 63.100 -0.087 0.000 0.790 201 P CB 0.314 31.983 31.700 -0.051 0.000 0.780 202 Q N -1.163 118.560 119.800 -0.129 0.000 2.201 202 Q HA 0.120 3.541 4.340 -1.532 0.000 0.236 202 Q C 1.407 177.290 176.000 -0.194 0.000 0.857 202 Q CA -0.248 55.466 55.803 -0.148 0.000 1.025 202 Q CB 0.038 28.723 28.738 -0.089 0.000 1.124 202 Q HN 0.012 nan 8.270 nan 0.000 0.473 203 V N 0.451 120.194 119.914 -0.284 0.000 2.332 203 V HA -0.329 2.872 4.120 -1.532 0.000 0.248 203 V C 2.003 177.856 176.094 -0.402 0.000 1.055 203 V CA 2.491 64.587 62.300 -0.342 0.000 1.038 203 V CB -0.262 31.316 31.823 -0.409 0.000 0.651 203 V HN 0.549 nan 8.190 nan 0.000 0.450 204 A N -0.536 121.906 122.820 -0.631 0.000 1.877 204 A HA -0.232 3.169 4.320 -1.532 0.000 0.216 204 A C 1.949 179.446 177.584 -0.145 0.000 1.186 204 A CA 2.005 53.813 52.037 -0.381 0.000 0.620 204 A CB -0.652 18.108 19.000 -0.401 0.000 0.822 204 A HN 0.646 nan 8.150 nan 0.000 0.443 205 E N 0.241 120.341 120.200 -0.166 0.000 2.058 205 E HA -0.163 3.268 4.350 -1.532 0.000 0.194 205 E C 2.020 178.601 176.600 -0.032 0.000 0.997 205 E CA 1.666 58.010 56.400 -0.093 0.000 0.801 205 E CB -0.208 29.435 29.700 -0.096 0.000 0.746 205 E HN 0.630 nan 8.360 nan 0.000 0.450 206 K N 0.023 120.404 120.400 -0.031 0.000 2.026 206 K HA -0.136 3.265 4.320 -1.532 0.000 0.208 206 K C 2.117 178.791 176.600 0.123 0.000 1.048 206 K CA 1.025 57.335 56.287 0.038 0.000 0.929 206 K CB -0.267 32.239 32.500 0.011 0.000 0.713 206 K HN 0.030 nan 8.250 nan 0.000 0.439 207 L N 0.842 122.111 121.223 0.077 0.000 2.046 207 L HA -0.133 3.288 4.340 -1.532 0.000 0.208 207 L C 1.649 178.612 176.870 0.154 0.000 1.077 207 L CA 1.516 56.428 54.840 0.119 0.000 0.747 207 L CB -0.218 41.921 42.059 0.134 0.000 0.896 207 L HN 0.061 nan 8.230 nan 0.000 0.432 208 L N -0.410 120.876 121.223 0.106 0.000 2.610 208 L HA 0.100 3.520 4.340 -1.532 0.000 0.232 208 L C 2.300 179.211 176.870 0.069 0.000 1.149 208 L CA 1.192 56.086 54.840 0.090 0.000 0.872 208 L CB -1.366 40.733 42.059 0.067 0.000 0.992 208 L HN 0.303 nan 8.230 nan 0.000 0.447 209 A N -2.448 120.411 122.820 0.064 0.000 2.169 209 A HA -0.002 3.399 4.320 -1.532 0.000 0.212 209 A C 1.017 178.516 177.584 -0.141 0.000 1.153 209 A CA 0.386 52.401 52.037 -0.036 0.000 0.756 209 A CB -0.476 18.482 19.000 -0.070 0.000 0.813 209 A HN 0.350 nan 8.150 nan 0.000 0.471 210 H N -0.351 118.736 119.070 0.027 0.000 2.517 210 H HA 0.319 3.956 4.556 -1.532 0.000 0.346 210 H C -2.377 172.973 175.328 0.036 0.000 1.222 210 H CA -1.910 54.158 56.048 0.032 0.000 1.314 210 H CB 0.304 30.087 29.762 0.036 0.000 1.609 210 H HN 0.047 nan 8.280 nan 0.000 0.571 211 P HA -0.004 nan 4.420 nan 0.000 0.265 211 P C -0.216 177.144 177.300 0.101 0.000 1.193 211 P CA 0.280 63.442 63.100 0.103 0.000 0.765 211 P CB 0.505 32.262 31.700 0.095 0.000 0.823 212 T N -0.734 113.868 114.554 0.079 0.000 2.804 212 T HA 0.650 4.081 4.350 -1.532 0.000 0.290 212 T C -0.996 173.743 174.700 0.064 0.000 1.099 212 T CA -0.904 61.240 62.100 0.074 0.000 1.011 212 T CB 1.649 70.561 68.868 0.073 0.000 1.291 212 T HN 0.532 nan 8.240 nan 0.000 0.523 213 Q N -0.456 119.381 119.800 0.063 0.000 2.433 213 Q HA 0.735 4.156 4.340 -1.532 0.000 0.279 213 Q C -3.019 173.015 176.000 0.057 0.000 1.105 213 Q CA -2.470 53.368 55.803 0.059 0.000 0.815 213 Q CB 1.971 30.747 28.738 0.062 0.000 1.403 213 Q HN 0.362 nan 8.270 nan 0.000 0.435 214 P HA 0.010 nan 4.420 nan 0.000 0.274 214 P C 0.365 177.700 177.300 0.058 0.000 1.237 214 P CA -0.272 62.858 63.100 0.049 0.000 0.793 214 P CB 1.046 32.770 31.700 0.041 0.000 0.977 215 S N 1.303 117.038 115.700 0.057 0.000 2.419 215 S HA -0.124 3.426 4.470 -1.532 0.000 0.233 215 S C 1.830 176.472 174.600 0.070 0.000 1.016 215 S CA 0.593 58.836 58.200 0.071 0.000 0.974 215 S CB -1.015 62.223 63.200 0.063 0.000 0.786 215 S HN 0.325 nan 8.310 nan 0.000 0.492 216 L N 1.814 123.067 121.223 0.051 0.000 2.046 216 L HA 0.022 3.442 4.340 -1.532 0.000 0.208 216 L C 2.807 179.708 176.870 0.052 0.000 1.077 216 L CA 2.110 56.977 54.840 0.044 0.000 0.747 216 L CB -1.715 40.362 42.059 0.030 0.000 0.896 216 L HN 0.466 nan 8.230 nan 0.000 0.432 217 A N -1.176 121.676 122.820 0.053 0.000 1.930 217 A HA -0.261 3.140 4.320 -1.532 0.000 0.217 217 A C 2.561 180.188 177.584 0.073 0.000 1.175 217 A CA 1.527 53.597 52.037 0.054 0.000 0.627 217 A CB -1.328 17.702 19.000 0.050 0.000 0.815 217 A HN 0.624 nan 8.150 nan 0.000 0.443 218 C N -0.559 118.797 119.300 0.094 0.000 2.429 218 C HA 0.073 3.614 4.460 -1.532 0.000 0.277 218 C C 3.134 178.239 174.990 0.191 0.000 1.262 218 C CA 1.277 60.374 59.018 0.132 0.000 1.733 218 C CB -1.318 26.510 27.740 0.146 0.000 2.010 218 C HN 0.667 nan 8.230 nan 0.000 0.483 219 A N 0.077 122.994 122.820 0.163 0.000 1.933 219 A HA -0.180 3.221 4.320 -1.532 0.000 0.218 219 A C 2.003 179.649 177.584 0.105 0.000 1.175 219 A CA 1.929 54.049 52.037 0.139 0.000 0.628 219 A CB -0.730 18.308 19.000 0.064 0.000 0.814 219 A HN 0.784 nan 8.150 nan 0.000 0.444 220 E N -0.059 120.185 120.200 0.073 0.000 2.058 220 E HA -0.181 3.250 4.350 -1.532 0.000 0.194 220 E C 1.661 178.285 176.600 0.041 0.000 0.997 220 E CA 1.279 57.705 56.400 0.044 0.000 0.801 220 E CB -0.164 29.555 29.700 0.031 0.000 0.746 220 E HN 0.544 nan 8.360 nan 0.000 0.450 221 N N 0.018 118.749 118.700 0.052 0.000 2.331 221 N HA -0.104 3.717 4.740 -1.532 0.000 0.180 221 N C 1.505 177.019 175.510 0.007 0.000 1.019 221 N CA 0.492 53.542 53.050 -0.001 0.000 0.881 221 N CB -0.173 38.312 38.487 -0.002 0.000 0.972 221 N HN 0.091 nan 8.380 nan 0.000 0.435 222 F N 1.936 121.843 119.950 -0.072 0.000 2.102 222 F HA -0.097 3.509 4.527 -1.535 0.000 0.298 222 F C 2.097 177.841 175.800 -0.094 0.000 1.105 222 F CA 0.812 58.772 58.000 -0.068 0.000 1.239 222 F CB -0.485 38.519 39.000 0.006 0.000 0.991 222 F HN -0.232 nan 8.300 nan 0.000 0.474 223 V N 0.165 120.187 119.914 0.179 0.000 2.548 223 V HA -0.227 2.974 4.120 -1.532 0.000 0.249 223 V C 2.323 178.425 176.094 0.012 0.000 1.055 223 V CA 1.650 63.997 62.300 0.078 0.000 1.065 223 V CB -0.639 31.198 31.823 0.022 0.000 0.681 223 V HN 0.217 nan 8.190 nan 0.000 0.462 224 K N 0.603 120.976 120.400 -0.045 0.000 2.057 224 K HA -0.146 3.255 4.320 -1.532 0.000 0.207 224 K C 2.323 178.755 176.600 -0.280 0.000 1.049 224 K CA 1.532 57.745 56.287 -0.124 0.000 0.931 224 K CB -0.395 32.023 32.500 -0.137 0.000 0.714 224 K HN 0.475 nan 8.250 nan 0.000 0.440 225 A N 1.445 123.994 122.820 -0.452 0.000 1.902 225 A HA -0.141 3.260 4.320 -1.532 0.000 0.217 225 A C 2.109 179.391 177.584 -0.503 0.000 1.181 225 A CA 1.227 52.710 52.037 -0.923 0.000 0.623 225 A CB -0.562 17.678 19.000 -1.266 0.000 0.818 225 A HN 0.171 nan 8.150 nan 0.000 0.443 226 I N -0.364 120.115 120.570 -0.151 0.000 2.163 226 I HA -0.293 2.958 4.170 -1.532 0.000 0.243 226 I C 2.468 178.598 176.117 0.021 0.000 1.085 226 I CA 1.793 63.114 61.300 0.034 0.000 1.347 226 I CB -0.439 37.688 38.000 0.213 0.000 1.044 226 I HN 0.429 nan 8.210 nan 0.000 0.408 227 E N 0.534 120.787 120.200 0.087 0.000 2.150 227 E HA -0.179 3.252 4.350 -1.532 0.000 0.193 227 E C 2.274 178.953 176.600 0.131 0.000 0.985 227 E CA 0.904 57.435 56.400 0.218 0.000 0.814 227 E CB -0.046 29.728 29.700 0.123 0.000 0.752 227 E HN 0.487 nan 8.360 nan 0.000 0.466 228 L N 0.810 122.012 121.223 -0.034 0.000 2.201 228 L HA -0.099 3.322 4.340 -1.532 0.000 0.212 228 L C 0.930 177.790 176.870 -0.016 0.000 1.105 228 L CA 0.292 55.135 54.840 0.005 0.000 0.775 228 L CB -0.444 41.617 42.059 0.002 0.000 0.913 228 L HN 0.285 nan 8.230 nan 0.000 0.440 229 N N 1.450 120.040 118.700 -0.183 0.000 2.688 229 N HA -0.188 3.633 4.740 -1.532 0.000 0.258 229 N C -0.574 174.838 175.510 -0.164 0.000 1.016 229 N CA -0.058 52.799 53.050 -0.322 0.000 0.747 229 N CB -0.122 38.050 38.487 -0.526 0.000 0.895 229 N HN 0.311 nan 8.380 nan 0.000 0.543 230 Q N 1.750 121.463 119.800 -0.145 0.000 2.400 230 Q HA 0.191 3.612 4.340 -1.532 0.000 0.255 230 Q C -0.234 175.726 176.000 -0.067 0.000 1.008 230 Q CA -0.499 55.254 55.803 -0.084 0.000 0.841 230 Q CB 1.108 29.793 28.738 -0.087 0.000 1.220 230 Q HN 0.384 nan 8.270 nan 0.000 0.474 231 N N 0.668 119.363 118.700 -0.008 0.000 2.458 231 N HA 0.127 3.948 4.740 -1.532 0.000 0.258 231 N C 1.066 176.557 175.510 -0.031 0.000 1.219 231 N CA 1.777 54.850 53.050 0.038 0.000 0.902 231 N CB 0.405 38.893 38.487 0.002 0.000 1.076 231 N HN 0.782 nan 8.380 nan 0.000 0.455 232 G N 1.216 110.010 108.800 -0.009 0.000 2.179 232 G HA2 -0.216 2.825 3.960 -1.532 0.000 0.260 232 G HA3 -0.216 2.825 3.960 -1.532 0.000 0.260 232 G C 0.283 175.086 174.900 -0.160 0.000 0.977 232 G CA 0.369 45.421 45.100 -0.081 0.000 0.641 232 G HN 0.982 nan 8.290 nan 0.000 0.533 233 A N -0.170 122.505 122.820 -0.243 0.000 2.483 233 A HA 0.620 4.021 4.320 -1.532 0.000 0.238 233 A C 0.538 177.885 177.584 -0.395 0.000 1.070 233 A CA 0.530 52.219 52.037 -0.580 0.000 0.770 233 A CB 0.195 18.427 19.000 -1.280 0.000 1.008 233 A HN 0.898 nan 8.150 nan 0.000 0.497 234 I N 1.911 122.245 120.570 -0.394 0.000 2.557 234 I HA 0.144 3.395 4.170 -1.532 0.000 0.277 234 I C -0.985 175.103 176.117 -0.049 0.000 1.106 234 I CA -0.075 61.142 61.300 -0.138 0.000 1.180 234 I CB 0.299 38.228 38.000 -0.117 0.000 1.392 234 I HN 0.697 nan 8.210 nan 0.000 0.506 235 W N 4.761 126.115 121.300 0.090 0.000 2.238 235 W HA 0.311 4.050 4.660 -1.535 0.000 0.321 235 W C 0.640 177.249 176.519 0.150 0.000 1.293 235 W CA -0.496 56.892 57.345 0.072 0.000 1.204 235 W CB 0.675 30.144 29.460 0.015 0.000 1.167 235 W HN 0.253 nan 8.180 nan 0.000 0.553 236 K N 4.145 124.793 120.400 0.412 0.000 2.307 236 K HA 0.434 3.835 4.320 -1.532 0.000 0.263 236 K C -1.026 175.713 176.600 0.233 0.000 0.973 236 K CA -0.535 55.961 56.287 0.349 0.000 0.846 236 K CB 0.533 33.245 32.500 0.352 0.000 1.100 236 K HN 0.575 nan 8.250 nan 0.000 0.438 237 L N 4.466 125.787 121.223 0.163 0.000 2.426 237 L HA 0.309 3.730 4.340 -1.532 0.000 0.255 237 L C -0.873 176.055 176.870 0.097 0.000 1.080 237 L CA -0.666 54.235 54.840 0.102 0.000 0.960 237 L CB 0.791 42.884 42.059 0.057 0.000 1.326 237 L HN 0.650 nan 8.230 nan 0.000 0.441 238 D N 2.642 123.104 120.400 0.104 0.000 2.646 238 D HA 0.467 4.188 4.640 -1.532 0.000 0.245 238 D C 0.484 176.834 176.300 0.083 0.000 1.099 238 D CA -0.372 53.685 54.000 0.095 0.000 0.849 238 D CB 1.853 42.721 40.800 0.114 0.000 1.448 238 D HN 0.313 nan 8.370 nan 0.000 0.489 239 L N 3.102 124.370 121.223 0.074 0.000 3.737 239 L HA -0.264 3.157 4.340 -1.532 0.000 0.418 239 L C 1.162 178.068 176.870 0.060 0.000 1.216 239 L CA 0.489 55.369 54.840 0.066 0.000 0.915 239 L CB -1.902 40.197 42.059 0.067 0.000 1.834 239 L HN 0.872 nan 8.230 nan 0.000 0.943 240 G N -1.064 107.771 108.800 0.059 0.000 2.162 240 G HA2 -0.301 2.740 3.960 -1.532 0.000 0.260 240 G HA3 -0.301 2.740 3.960 -1.532 0.000 0.260 240 G C 0.282 175.211 174.900 0.048 0.000 0.976 240 G CA 0.924 46.055 45.100 0.052 0.000 0.655 240 G HN 0.897 nan 8.290 nan 0.000 0.533 241 T N -2.386 112.202 114.554 0.056 0.000 2.940 241 T HA 0.755 4.186 4.350 -1.532 0.000 0.288 241 T C -0.466 174.269 174.700 0.058 0.000 1.045 241 T CA -0.733 61.399 62.100 0.053 0.000 1.018 241 T CB 2.526 71.431 68.868 0.061 0.000 1.151 241 T HN 1.118 nan 8.240 nan 0.000 0.529 242 L N 1.246 122.498 121.223 0.049 0.000 2.294 242 L HA 0.637 4.058 4.340 -1.532 0.000 0.283 242 L C -0.496 176.458 176.870 0.140 0.000 1.015 242 L CA -0.075 54.797 54.840 0.053 0.000 0.831 242 L CB 0.562 42.582 42.059 -0.065 0.000 1.217 242 L HN 0.903 nan 8.230 nan 0.000 0.420 243 E N 3.158 123.490 120.200 0.220 0.000 2.431 243 E HA 0.921 4.352 4.350 -1.532 0.000 0.268 243 E C -1.440 175.348 176.600 0.314 0.000 0.953 243 E CA -1.334 55.204 56.400 0.230 0.000 0.810 243 E CB 1.965 31.754 29.700 0.149 0.000 1.369 243 E HN 0.652 nan 8.360 nan 0.000 0.440 244 A N 1.050 123.964 122.820 0.157 0.000 2.486 244 A HA 0.537 3.938 4.320 -1.532 0.000 0.300 244 A C -1.216 176.337 177.584 -0.052 0.000 1.048 244 A CA -0.654 51.392 52.037 0.016 0.000 0.696 244 A CB 0.882 19.753 19.000 -0.216 0.000 1.278 244 A HN 0.377 nan 8.150 nan 0.000 0.405 245 I N 1.474 121.979 120.570 -0.109 0.000 2.428 245 I HA 0.232 3.483 4.170 -1.532 0.000 0.289 245 I C 0.664 176.724 176.117 -0.095 0.000 1.019 245 I CA 0.114 61.325 61.300 -0.148 0.000 1.351 245 I CB 1.296 39.097 38.000 -0.332 0.000 1.412 245 I HN 0.822 nan 8.210 nan 0.000 0.513 246 Q N 6.694 126.448 119.800 -0.076 0.000 2.421 246 Q HA 0.091 3.512 4.340 -1.532 0.000 0.242 246 Q C -0.814 175.177 176.000 -0.014 0.000 1.024 246 Q CA -0.462 55.313 55.803 -0.046 0.000 0.891 246 Q CB 0.782 29.479 28.738 -0.068 0.000 1.222 246 Q HN 0.637 nan 8.270 nan 0.000 0.483 247 W N 4.595 125.800 121.300 -0.158 0.000 2.253 247 W HA 0.097 3.840 4.660 -1.527 0.000 0.322 247 W C -0.666 175.780 176.519 -0.121 0.000 1.342 247 W CA -0.069 57.196 57.345 -0.134 0.000 1.218 247 W CB 1.042 30.443 29.460 -0.099 0.000 1.205 247 W HN 0.498 nan 8.180 nan 0.000 0.551 248 T N 6.815 120.964 114.554 -0.675 0.000 2.916 248 T HA 0.025 3.456 4.350 -1.532 0.000 0.303 248 T C 0.272 174.714 174.700 -0.430 0.000 1.025 248 T CA 0.065 61.827 62.100 -0.564 0.000 1.142 248 T CB 0.477 68.875 68.868 -0.782 0.000 0.947 248 T HN 0.176 nan 8.240 nan 0.000 0.544 249 K N 3.491 123.718 120.400 -0.288 0.000 2.142 249 K HA 0.109 3.510 4.320 -1.532 0.000 0.250 249 K C 0.704 177.225 176.600 -0.132 0.000 1.148 249 K CA -0.393 55.820 56.287 -0.124 0.000 1.040 249 K CB 0.201 32.652 32.500 -0.082 0.000 1.569 249 K HN 0.634 nan 8.250 nan 0.000 0.361 250 H N -0.076 119.032 119.070 0.063 0.000 2.497 250 H HA 0.001 3.638 4.556 -1.532 0.000 0.282 250 H C -0.149 175.310 175.328 0.218 0.000 1.003 250 H CA 0.728 56.834 56.048 0.097 0.000 1.307 250 H CB 0.360 30.173 29.762 0.085 0.000 1.437 250 H HN 0.568 nan 8.280 nan 0.000 0.544 251 W N 0.639 122.019 121.300 0.134 0.000 3.248 251 W HA 0.352 4.092 4.660 -1.534 0.000 0.311 251 W C -2.180 174.379 176.519 0.067 0.000 1.258 251 W CA -0.707 56.690 57.345 0.085 0.000 1.191 251 W CB 1.540 31.051 29.460 0.085 0.000 1.389 251 W HN -0.262 nan 8.180 nan 0.000 0.561 252 D N 1.811 121.579 120.400 -1.053 0.000 2.936 252 D HA 0.144 3.864 4.640 -1.532 0.000 0.238 252 D C 0.784 176.165 176.300 -1.532 0.000 1.248 252 D CA 0.183 53.584 54.000 -0.998 0.000 0.903 252 D CB 2.456 42.984 40.800 -0.452 0.000 1.544 252 D HN 0.425 nan 8.370 nan 0.000 0.543 253 S N 2.036 116.937 115.700 -1.332 0.000 2.423 253 S HA 0.061 3.612 4.470 -1.532 0.000 0.231 253 S C 1.627 176.018 174.600 -0.349 0.000 1.014 253 S CA 1.356 59.093 58.200 -0.772 0.000 0.965 253 S CB 0.029 63.098 63.200 -0.218 0.000 0.785 253 S HN 0.939 nan 8.310 nan 0.000 0.495 254 G N 1.279 109.893 108.800 -0.309 0.000 2.195 254 G HA2 -0.254 2.787 3.960 -1.532 0.000 0.246 254 G HA3 -0.254 2.787 3.960 -1.532 0.000 0.246 254 G C 0.135 174.971 174.900 -0.107 0.000 0.984 254 G CA 0.327 45.323 45.100 -0.173 0.000 0.633 254 G HN 1.089 nan 8.290 nan 0.000 0.525 255 I N 0.000 120.514 120.570 -0.093 0.000 2.984 255 I HA 0.000 3.251 4.170 -1.532 0.000 0.288 255 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 255 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494