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 1f8s_1_H DATA FIRST_RESID 5 DATA SEQUENCE NPLAEcFQEN DYEEFLEIAR NGLKATSNPK HVVIVGAGMA GLSAAYVLAG DATA SEQUENCE AGHQVTVLEA SERPGGRVRT YRNEEAGWYA NLGPMRLPEK HRIVREYIRK DATA SEQUENCE FDLRLNEFSQ ENDNAWYFIK NIRKKVGEVK KDPGLLKYPV KPSEAGKSAG DATA SEQUENCE QLYEESLGKV VEELKRTNcS YILNKYDTYS TKEYLIKEGD LSPGAVDMIG DATA SEQUENCE DLLNEDSGYY VSFIESLKHD DIFAYEKRFD EIVDGMDKLP TAMYRDIQDK DATA SEQUENCE VHFNAQVIKI QQNDQKVTVV YETLSKETPS VTADYVIVCT TSRAVRLIKF DATA SEQUENCE NPPLLPKKAH ALRSVHYRSG TKIFLTcTTK FWEDDGIHGG KSTTDLPSRF DATA SEQUENCE IYYPNHNFTN GVGVIIAYGI GDDANFFQAL DFKDCADIVF NDLSLIHQLP DATA SEQUENCE KKDIQSFcYP SVIQKWSLDK YAMGGITTFT PYQFQHFSDP LTASQGRIYF DATA SEQUENCE AGEYTAQAHG WIDSTIKSGL RAARDVNLAS EN 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.304 175.510 -0.344 0.000 1.280 5 N CA 0.000 52.471 53.050 -0.964 0.000 0.885 5 N CB 0.000 37.765 38.487 -1.204 0.000 1.341 6 P HA 0.006 nan 4.420 nan 0.000 0.225 6 P C 0.731 177.969 177.300 -0.103 0.000 1.148 6 P CA 0.804 63.851 63.100 -0.088 0.000 0.779 6 P CB 0.604 32.291 31.700 -0.021 0.000 0.780 7 L N -1.617 119.536 121.223 -0.116 0.000 2.693 7 L HA 0.293 4.631 4.340 -0.003 0.000 0.235 7 L C 2.428 179.197 176.870 -0.168 0.000 1.127 7 L CA 0.092 54.856 54.840 -0.128 0.000 0.914 7 L CB -0.504 41.547 42.059 -0.013 0.000 1.193 7 L HN -0.155 nan 8.230 nan 0.000 0.502 8 A N 1.214 123.949 122.820 -0.142 0.000 1.909 8 A HA -0.340 3.978 4.320 -0.003 0.000 0.221 8 A C 2.212 179.705 177.584 -0.151 0.000 1.223 8 A CA 2.536 54.501 52.037 -0.120 0.000 0.658 8 A CB -0.594 18.313 19.000 -0.156 0.000 0.831 8 A HN 0.584 nan 8.150 nan 0.000 0.462 9 E N -0.683 119.414 120.200 -0.171 0.000 2.136 9 E HA -0.276 4.072 4.350 -0.003 0.000 0.202 9 E C 1.731 178.185 176.600 -0.244 0.000 1.019 9 E CA 1.908 58.205 56.400 -0.171 0.000 0.819 9 E CB -0.437 29.177 29.700 -0.144 0.000 0.739 9 E HN 0.658 nan 8.360 nan 0.000 0.458 10 c N -0.293 118.054 118.600 -0.422 0.000 2.500 10 c HA 0.084 4.652 4.570 -0.003 0.000 0.273 10 c C 1.115 174.755 174.090 -0.750 0.000 1.428 10 c CA -0.157 55.797 56.329 -0.626 0.000 1.766 10 c CB -1.106 40.892 42.510 -0.853 0.000 1.817 10 c HN 0.337 nan 8.230 nan 0.000 0.543 11 F N 0.567 120.424 119.950 -0.156 0.000 2.855 11 F HA 0.248 4.773 4.527 -0.003 0.000 0.317 11 F C 0.766 176.456 175.800 -0.183 0.000 1.169 11 F CA -0.334 57.559 58.000 -0.177 0.000 1.299 11 F CB -0.150 38.733 39.000 -0.195 0.000 0.962 11 F HN 0.218 nan 8.300 nan 0.000 0.506 12 Q N 1.133 120.896 119.800 -0.062 0.000 2.230 12 Q HA 0.209 4.547 4.340 -0.003 0.000 0.253 12 Q C -0.027 175.928 176.000 -0.076 0.000 0.919 12 Q CA -0.776 54.963 55.803 -0.106 0.000 0.908 12 Q CB 1.602 30.281 28.738 -0.099 0.000 1.245 12 Q HN 0.162 nan 8.270 nan 0.000 0.437 13 E N 1.918 122.048 120.200 -0.117 0.000 2.384 13 E HA -0.013 4.335 4.350 -0.003 0.000 0.266 13 E C -0.414 176.260 176.600 0.123 0.000 1.012 13 E CA -0.067 56.343 56.400 0.017 0.000 0.901 13 E CB 0.467 30.237 29.700 0.117 0.000 0.967 13 E HN 0.423 nan 8.360 nan 0.000 0.435 14 N N 2.301 121.078 118.700 0.130 0.000 2.483 14 N HA -0.079 4.659 4.740 -0.003 0.000 0.264 14 N C -0.694 174.977 175.510 0.268 0.000 1.197 14 N CA 0.245 53.388 53.050 0.154 0.000 0.927 14 N CB 0.334 38.900 38.487 0.132 0.000 1.065 14 N HN 0.267 nan 8.380 nan 0.000 0.461 15 D N 1.490 122.010 120.400 0.200 0.000 2.751 15 D HA -0.269 4.369 4.640 -0.003 0.000 0.233 15 D C 0.248 176.705 176.300 0.261 0.000 1.149 15 D CA 0.476 54.572 54.000 0.161 0.000 0.682 15 D CB -1.443 39.413 40.800 0.094 0.000 1.068 15 D HN 0.579 nan 8.370 nan 0.000 0.429 16 Y N 0.809 121.195 120.300 0.143 0.000 2.114 16 Y HA -0.267 4.281 4.550 -0.003 0.000 0.282 16 Y C 2.156 178.111 175.900 0.091 0.000 1.165 16 Y CA 2.196 60.382 58.100 0.144 0.000 1.148 16 Y CB 0.180 38.675 38.460 0.059 0.000 0.972 16 Y HN 0.055 nan 8.280 nan 0.000 0.504 17 E N 0.241 120.487 120.200 0.076 0.000 2.049 17 E HA -0.299 4.049 4.350 -0.003 0.000 0.198 17 E C 2.187 178.711 176.600 -0.126 0.000 1.007 17 E CA 1.720 58.099 56.400 -0.035 0.000 0.809 17 E CB -0.438 29.251 29.700 -0.018 0.000 0.749 17 E HN 0.636 nan 8.360 nan 0.000 0.450 18 E N -0.488 119.615 120.200 -0.161 0.000 2.065 18 E HA -0.200 4.148 4.350 -0.003 0.000 0.201 18 E C 2.016 178.383 176.600 -0.389 0.000 1.016 18 E CA 1.314 57.525 56.400 -0.315 0.000 0.818 18 E CB -0.183 29.237 29.700 -0.466 0.000 0.749 18 E HN 0.206 nan 8.360 nan 0.000 0.453 19 F N -0.213 119.659 119.950 -0.130 0.000 2.325 19 F HA -0.102 4.423 4.527 -0.003 0.000 0.299 19 F C 2.124 177.790 175.800 -0.224 0.000 1.090 19 F CA 0.026 57.936 58.000 -0.151 0.000 1.392 19 F CB -0.026 38.890 39.000 -0.140 0.000 1.053 19 F HN 0.131 nan 8.300 nan 0.000 0.521 20 L N 0.679 121.785 121.223 -0.195 0.000 2.093 20 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 20 L C 2.301 179.070 176.870 -0.167 0.000 1.085 20 L CA 1.774 56.464 54.840 -0.250 0.000 0.755 20 L CB -0.811 41.066 42.059 -0.303 0.000 0.904 20 L HN 0.059 nan 8.230 nan 0.000 0.435 21 E N 0.082 120.197 120.200 -0.143 0.000 2.077 21 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 21 E C 2.075 178.616 176.600 -0.098 0.000 0.989 21 E CA 1.841 58.170 56.400 -0.119 0.000 0.800 21 E CB -0.436 29.193 29.700 -0.118 0.000 0.746 21 E HN 0.616 nan 8.360 nan 0.000 0.452 22 I N 0.303 120.828 120.570 -0.075 0.000 2.315 22 I HA -0.213 3.955 4.170 -0.003 0.000 0.248 22 I C 2.336 178.454 176.117 0.002 0.000 1.117 22 I CA 0.939 62.234 61.300 -0.009 0.000 1.404 22 I CB -0.388 37.649 38.000 0.063 0.000 1.071 22 I HN 0.197 nan 8.210 nan 0.000 0.419 23 A N 0.867 123.648 122.820 -0.064 0.000 1.898 23 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 23 A C 2.396 179.744 177.584 -0.393 0.000 1.181 23 A CA 1.407 53.276 52.037 -0.280 0.000 0.620 23 A CB -0.450 18.316 19.000 -0.390 0.000 0.819 23 A HN 0.293 nan 8.150 nan 0.000 0.442 24 R N -0.558 119.789 120.500 -0.254 0.000 2.057 24 R HA -0.008 4.330 4.340 -0.003 0.000 0.229 24 R C 0.815 177.036 176.300 -0.133 0.000 1.136 24 R CA 1.498 57.470 56.100 -0.212 0.000 0.952 24 R CB -0.130 30.076 30.300 -0.157 0.000 0.848 24 R HN 0.486 nan 8.270 nan 0.000 0.430 25 N N -0.560 118.088 118.700 -0.085 0.000 2.187 25 N HA 0.138 4.876 4.740 -0.003 0.000 0.212 25 N C 0.212 175.715 175.510 -0.013 0.000 1.152 25 N CA 0.759 53.781 53.050 -0.047 0.000 0.872 25 N CB 1.690 40.148 38.487 -0.050 0.000 1.025 25 N HN 0.301 nan 8.380 nan 0.000 0.514 26 G N 1.162 109.970 108.800 0.013 0.000 2.796 26 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.571 26 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.571 26 G C -0.497 174.421 174.900 0.030 0.000 1.370 26 G CA -0.702 44.431 45.100 0.055 0.000 0.856 26 G HN 0.127 nan 8.290 nan 0.000 0.538 27 L N -0.034 121.216 121.223 0.045 0.000 2.475 27 L HA 0.396 4.734 4.340 -0.003 0.000 0.253 27 L C 1.402 178.276 176.870 0.007 0.000 1.198 27 L CA -0.543 54.313 54.840 0.027 0.000 0.814 27 L CB 0.568 42.656 42.059 0.048 0.000 1.134 27 L HN 0.713 nan 8.230 nan 0.000 0.478 28 K N 1.513 121.912 120.400 -0.002 0.000 2.412 28 K HA 0.234 4.552 4.320 -0.003 0.000 0.284 28 K C -0.209 176.387 176.600 -0.007 0.000 1.046 28 K CA -0.444 55.836 56.287 -0.011 0.000 0.999 28 K CB 0.698 33.189 32.500 -0.015 0.000 0.941 28 K HN 0.633 nan 8.250 nan 0.000 0.474 29 A N 3.850 126.657 122.820 -0.022 0.000 2.587 29 A HA -0.035 4.283 4.320 -0.003 0.000 0.235 29 A C 0.350 177.902 177.584 -0.054 0.000 1.044 29 A CA 0.482 52.494 52.037 -0.041 0.000 0.754 29 A CB 0.149 19.122 19.000 -0.045 0.000 0.968 29 A HN 0.793 nan 8.150 nan 0.000 0.509 30 T N 0.750 115.239 114.554 -0.109 0.000 2.909 30 T HA 0.406 4.754 4.350 -0.003 0.000 0.289 30 T C 1.241 175.870 174.700 -0.119 0.000 1.005 30 T CA 0.115 62.135 62.100 -0.134 0.000 1.084 30 T CB 0.482 69.133 68.868 -0.363 0.000 0.975 30 T HN 1.188 nan 8.240 nan 0.000 0.509 31 S N 2.751 118.409 115.700 -0.070 0.000 2.559 31 S HA 0.231 4.699 4.470 -0.003 0.000 0.226 31 S C 0.427 175.004 174.600 -0.038 0.000 1.000 31 S CA -0.521 57.650 58.200 -0.049 0.000 0.948 31 S CB -0.107 63.077 63.200 -0.026 0.000 0.870 31 S HN 0.633 nan 8.310 nan 0.000 0.497 32 N N 2.235 120.911 118.700 -0.040 0.000 2.752 32 N HA 0.438 5.176 4.740 -0.003 0.000 0.260 32 N C -3.403 172.109 175.510 0.003 0.000 1.562 32 N CA -1.600 51.452 53.050 0.003 0.000 0.788 32 N CB 0.981 39.497 38.487 0.049 0.000 1.192 32 N HN -0.002 nan 8.380 nan 0.000 0.503 33 P HA 0.043 nan 4.420 nan 0.000 0.262 33 P C -0.606 176.783 177.300 0.150 0.000 1.182 33 P CA 0.435 63.482 63.100 -0.089 0.000 0.761 33 P CB 0.562 32.211 31.700 -0.086 0.000 0.795 34 K N 1.759 122.421 120.400 0.437 0.000 2.400 34 K HA 0.399 4.717 4.320 -0.003 0.000 0.246 34 K C -0.731 176.077 176.600 0.346 0.000 0.995 34 K CA -0.877 55.638 56.287 0.379 0.000 0.840 34 K CB 1.246 34.001 32.500 0.424 0.000 1.293 34 K HN 0.461 nan 8.250 nan 0.000 0.445 35 H N 0.811 119.963 119.070 0.138 0.000 2.594 35 H HA 0.437 4.991 4.556 -0.004 0.000 0.304 35 H C -1.271 174.104 175.328 0.077 0.000 1.068 35 H CA -0.636 55.461 56.048 0.082 0.000 1.308 35 H CB 0.290 30.077 29.762 0.042 0.000 1.409 35 H HN 0.116 nan 8.280 nan 0.000 0.460 36 V N 6.620 126.611 119.914 0.128 0.000 2.487 36 V HA 0.267 4.385 4.120 -0.003 0.000 0.298 36 V C -0.240 175.779 176.094 -0.125 0.000 1.028 36 V CA -0.925 61.354 62.300 -0.035 0.000 0.860 36 V CB 1.786 33.582 31.823 -0.044 0.000 0.991 36 V HN 0.547 nan 8.190 nan 0.000 0.427 37 V N 5.836 125.636 119.914 -0.190 0.000 2.439 37 V HA 0.466 4.584 4.120 -0.003 0.000 0.282 37 V C -0.168 175.852 176.094 -0.122 0.000 1.039 37 V CA -0.447 61.743 62.300 -0.184 0.000 0.913 37 V CB 1.663 33.361 31.823 -0.208 0.000 0.983 37 V HN 0.572 nan 8.190 nan 0.000 0.460 38 I N 5.359 125.856 120.570 -0.122 0.000 2.362 38 I HA 0.342 4.510 4.170 -0.003 0.000 0.289 38 I C -0.150 175.899 176.117 -0.114 0.000 0.994 38 I CA -0.552 60.690 61.300 -0.098 0.000 1.158 38 I CB 1.713 39.666 38.000 -0.078 0.000 1.315 38 I HN 0.236 nan 8.210 nan 0.000 0.451 39 V N 5.417 125.280 119.914 -0.085 0.000 2.334 39 V HA 0.744 4.862 4.120 -0.003 0.000 0.267 39 V C 0.578 176.644 176.094 -0.047 0.000 1.040 39 V CA -0.294 61.959 62.300 -0.078 0.000 0.866 39 V CB 0.505 32.302 31.823 -0.044 0.000 1.019 39 V HN 1.064 nan 8.190 nan 0.000 0.468 40 G N 4.181 112.935 108.800 -0.076 0.000 3.355 40 G HA2 0.272 4.230 3.960 -0.003 0.000 0.686 40 G HA3 0.272 4.230 3.960 -0.003 0.000 0.686 40 G C -0.209 174.661 174.900 -0.050 0.000 1.097 40 G CA -0.362 44.706 45.100 -0.053 0.000 0.881 40 G HN 1.432 nan 8.290 nan 0.000 0.550 41 A N 1.836 124.624 122.820 -0.053 0.000 3.181 41 A HA 0.778 5.096 4.320 -0.003 0.000 0.293 41 A C 1.308 178.890 177.584 -0.003 0.000 1.346 41 A CA 1.039 53.057 52.037 -0.032 0.000 1.018 41 A CB -0.243 18.731 19.000 -0.043 0.000 1.093 41 A HN 2.077 nan 8.150 nan 0.000 0.629 42 G N -1.096 107.704 108.800 0.000 0.000 2.525 42 G HA2 0.419 4.377 3.960 -0.003 0.000 0.287 42 G HA3 0.419 4.377 3.960 -0.003 0.000 0.287 42 G C 0.970 175.864 174.900 -0.009 0.000 1.350 42 G CA -0.510 44.594 45.100 0.006 0.000 1.039 42 G HN 0.115 nan 8.290 nan 0.000 0.513 43 M N 0.108 119.698 119.600 -0.017 0.000 2.149 43 M HA -0.085 4.393 4.480 -0.003 0.000 0.261 43 M C 2.808 179.080 176.300 -0.046 0.000 1.064 43 M CA 1.534 56.811 55.300 -0.039 0.000 1.102 43 M CB -1.592 30.988 32.600 -0.033 0.000 1.369 43 M HN 0.594 nan 8.290 nan 0.000 0.408 44 A N -0.060 122.746 122.820 -0.023 0.000 1.873 44 A HA 0.038 4.356 4.320 -0.003 0.000 0.215 44 A C 2.451 180.022 177.584 -0.022 0.000 1.186 44 A CA 1.894 53.916 52.037 -0.025 0.000 0.616 44 A CB -1.413 17.581 19.000 -0.010 0.000 0.823 44 A HN 0.485 nan 8.150 nan 0.000 0.442 45 G N -0.228 108.565 108.800 -0.011 0.000 2.418 45 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.217 45 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.217 45 G C 1.572 176.466 174.900 -0.010 0.000 1.158 45 G CA 1.006 46.097 45.100 -0.014 0.000 0.771 45 G HN 0.407 nan 8.290 nan 0.000 0.545 46 L N 0.757 121.974 121.223 -0.010 0.000 2.046 46 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 46 L C 3.215 180.095 176.870 0.017 0.000 1.077 46 L CA 1.220 56.066 54.840 0.010 0.000 0.747 46 L CB -0.346 41.709 42.059 -0.007 0.000 0.896 46 L HN 0.185 nan 8.230 nan 0.000 0.432 47 S N -0.111 115.558 115.700 -0.052 0.000 2.356 47 S HA -0.158 4.310 4.470 -0.003 0.000 0.223 47 S C 2.205 176.837 174.600 0.054 0.000 1.032 47 S CA 1.186 59.340 58.200 -0.075 0.000 1.005 47 S CB -0.314 62.803 63.200 -0.138 0.000 0.867 47 S HN 0.497 nan 8.310 nan 0.000 0.449 48 A N 1.691 124.525 122.820 0.023 0.000 1.877 48 A HA 0.065 4.383 4.320 -0.003 0.000 0.216 48 A C 2.367 179.974 177.584 0.038 0.000 1.186 48 A CA 1.811 53.861 52.037 0.021 0.000 0.620 48 A CB -1.159 17.830 19.000 -0.019 0.000 0.822 48 A HN 0.519 nan 8.150 nan 0.000 0.443 49 A N -1.700 121.145 122.820 0.042 0.000 1.902 49 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 49 A C 2.135 179.771 177.584 0.086 0.000 1.181 49 A CA 1.643 53.707 52.037 0.043 0.000 0.623 49 A CB -0.824 18.196 19.000 0.033 0.000 0.818 49 A HN 0.707 nan 8.150 nan 0.000 0.443 50 Y N 1.080 121.392 120.300 0.021 0.000 2.097 50 Y HA -0.251 4.297 4.550 -0.004 0.000 0.282 50 Y C 2.532 178.484 175.900 0.086 0.000 1.152 50 Y CA 2.682 60.819 58.100 0.062 0.000 1.136 50 Y CB -0.256 38.248 38.460 0.073 0.000 0.975 50 Y HN 0.206 nan 8.280 nan 0.000 0.498 51 V N -1.708 118.351 119.914 0.241 0.000 2.548 51 V HA -0.187 3.931 4.120 -0.003 0.000 0.249 51 V C 2.087 178.220 176.094 0.065 0.000 1.055 51 V CA 1.727 64.123 62.300 0.161 0.000 1.065 51 V CB -0.976 30.979 31.823 0.221 0.000 0.681 51 V HN 0.454 nan 8.190 nan 0.000 0.462 52 L N 0.608 121.862 121.223 0.053 0.000 2.109 52 L HA 0.038 4.376 4.340 -0.003 0.000 0.207 52 L C 2.993 179.918 176.870 0.092 0.000 1.086 52 L CA 1.451 56.330 54.840 0.065 0.000 0.760 52 L CB -0.744 41.303 42.059 -0.020 0.000 0.910 52 L HN 0.419 nan 8.230 nan 0.000 0.437 53 A N 0.219 123.046 122.820 0.011 0.000 1.898 53 A HA -0.090 4.228 4.320 -0.003 0.000 0.216 53 A C 2.375 179.919 177.584 -0.068 0.000 1.181 53 A CA 1.559 53.581 52.037 -0.025 0.000 0.620 53 A CB -1.162 17.794 19.000 -0.074 0.000 0.819 53 A HN 0.420 nan 8.150 nan 0.000 0.442 54 G N -0.620 108.102 108.800 -0.129 0.000 2.448 54 G HA2 0.063 4.021 3.960 -0.003 0.000 0.219 54 G HA3 0.063 4.021 3.960 -0.003 0.000 0.219 54 G C 1.519 176.385 174.900 -0.056 0.000 1.127 54 G CA 1.139 46.162 45.100 -0.129 0.000 0.766 54 G HN 0.802 nan 8.290 nan 0.000 0.552 55 A N -0.504 122.313 122.820 -0.006 0.000 2.167 55 A HA 0.448 4.766 4.320 -0.003 0.000 0.214 55 A C 2.010 179.544 177.584 -0.084 0.000 1.151 55 A CA 1.478 53.515 52.037 0.001 0.000 0.735 55 A CB -0.327 18.735 19.000 0.104 0.000 0.802 55 A HN 1.561 nan 8.150 nan 0.000 0.467 56 G N -2.061 106.690 108.800 -0.081 0.000 2.184 56 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.206 56 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.206 56 G C 0.019 174.817 174.900 -0.170 0.000 0.995 56 G CA 0.189 45.206 45.100 -0.139 0.000 0.651 56 G HN 0.700 nan 8.290 nan 0.000 0.511 57 H N 0.163 119.224 119.070 -0.015 0.000 2.546 57 H HA 0.567 5.121 4.556 -0.003 0.000 0.365 57 H C 0.584 175.919 175.328 0.012 0.000 1.220 57 H CA 0.252 56.305 56.048 0.008 0.000 1.386 57 H CB 0.780 30.550 29.762 0.014 0.000 1.510 57 H HN 0.251 nan 8.280 nan 0.000 0.591 58 Q N 2.374 122.285 119.800 0.184 0.000 2.349 58 Q HA 0.344 4.682 4.340 -0.003 0.000 0.254 58 Q C -1.170 174.953 176.000 0.204 0.000 0.980 58 Q CA -0.795 55.071 55.803 0.105 0.000 0.924 58 Q CB 0.467 29.199 28.738 -0.010 0.000 1.209 58 Q HN 0.525 nan 8.270 nan 0.000 0.445 59 V N 1.551 121.543 119.914 0.130 0.000 2.581 59 V HA 0.738 4.856 4.120 -0.003 0.000 0.303 59 V C -0.593 175.555 176.094 0.090 0.000 1.041 59 V CA -0.411 61.958 62.300 0.115 0.000 0.907 59 V CB 2.013 33.865 31.823 0.047 0.000 0.994 59 V HN 0.678 nan 8.190 nan 0.000 0.442 60 T N 4.230 118.814 114.554 0.050 0.000 2.864 60 T HA 0.552 4.900 4.350 -0.003 0.000 0.299 60 T C -0.517 174.071 174.700 -0.186 0.000 1.011 60 T CA -0.315 61.742 62.100 -0.072 0.000 0.975 60 T CB 1.263 70.108 68.868 -0.039 0.000 0.962 60 T HN 0.734 nan 8.240 nan 0.000 0.448 61 V N 5.407 125.193 119.914 -0.213 0.000 2.370 61 V HA 0.468 4.586 4.120 -0.003 0.000 0.279 61 V C -0.190 175.699 176.094 -0.341 0.000 1.029 61 V CA -0.776 61.394 62.300 -0.218 0.000 0.870 61 V CB 1.152 32.891 31.823 -0.139 0.000 0.984 61 V HN 0.732 nan 8.190 nan 0.000 0.451 62 L N 4.476 125.497 121.223 -0.337 0.000 2.294 62 L HA 0.609 4.947 4.340 -0.003 0.000 0.283 62 L C -0.275 176.431 176.870 -0.273 0.000 1.015 62 L CA -0.416 54.184 54.840 -0.399 0.000 0.831 62 L CB 1.581 43.348 42.059 -0.486 0.000 1.217 62 L HN 0.612 nan 8.230 nan 0.000 0.420 63 E N 2.301 122.344 120.200 -0.262 0.000 2.158 63 E HA 0.501 4.849 4.350 -0.003 0.000 0.271 63 E C 0.371 176.884 176.600 -0.145 0.000 0.911 63 E CA -0.307 55.986 56.400 -0.179 0.000 0.767 63 E CB 2.065 31.682 29.700 -0.138 0.000 1.120 63 E HN 0.557 nan 8.360 nan 0.000 0.405 64 A N 3.661 126.338 122.820 -0.239 0.000 1.933 64 A HA -0.029 4.289 4.320 -0.003 0.000 0.218 64 A C 1.283 178.665 177.584 -0.338 0.000 1.175 64 A CA 1.491 53.341 52.037 -0.312 0.000 0.628 64 A CB -0.735 17.951 19.000 -0.524 0.000 0.814 64 A HN 0.702 nan 8.150 nan 0.000 0.444 65 S N -0.239 115.195 115.700 -0.444 0.000 2.652 65 S HA 0.256 4.724 4.470 -0.003 0.000 0.267 65 S C 0.805 175.412 174.600 0.011 0.000 1.201 65 S CA 0.266 58.364 58.200 -0.170 0.000 0.996 65 S CB 0.507 63.636 63.200 -0.119 0.000 1.054 65 S HN 0.478 nan 8.310 nan 0.000 0.561 66 E N 0.222 120.396 120.200 -0.044 0.000 2.479 66 E HA 0.080 4.428 4.350 -0.003 0.000 0.193 66 E C 0.435 176.647 176.600 -0.646 0.000 1.049 66 E CA -0.193 56.092 56.400 -0.192 0.000 0.870 66 E CB -0.241 29.372 29.700 -0.144 0.000 0.944 66 E HN 0.755 nan 8.360 nan 0.000 0.492 67 R N -0.000 120.203 120.500 -0.495 0.000 2.799 67 R HA 0.630 4.968 4.340 -0.003 0.000 0.270 67 R C -3.070 173.104 176.300 -0.211 0.000 1.010 67 R CA -1.885 53.822 56.100 -0.653 0.000 0.916 67 R CB 1.441 31.531 30.300 -0.350 0.000 1.228 67 R HN -0.210 nan 8.270 nan 0.000 0.469 68 P HA 0.300 nan 4.420 nan 0.000 0.290 68 P C 0.022 177.309 177.300 -0.022 0.000 1.283 68 P CA 0.212 63.320 63.100 0.014 0.000 0.869 68 P CB 1.923 33.584 31.700 -0.065 0.000 1.100 69 G N 0.295 109.100 108.800 0.007 0.000 2.428 69 G HA2 0.006 3.964 3.960 -0.003 0.000 0.199 69 G HA3 0.006 3.964 3.960 -0.003 0.000 0.199 69 G C 0.688 175.604 174.900 0.026 0.000 1.005 69 G CA 0.420 45.524 45.100 0.007 0.000 0.671 69 G HN 0.903 nan 8.290 nan 0.000 0.485 70 G N 0.601 109.431 108.800 0.050 0.000 2.596 70 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.304 70 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.304 70 G C 0.975 175.947 174.900 0.120 0.000 1.189 70 G CA 1.484 46.633 45.100 0.083 0.000 0.986 70 G HN 1.095 nan 8.290 nan 0.000 0.548 71 R N -0.172 120.324 120.500 -0.007 0.000 2.280 71 R HA 0.223 4.561 4.340 -0.003 0.000 0.207 71 R C 0.799 176.994 176.300 -0.175 0.000 1.043 71 R CA 0.588 56.526 56.100 -0.269 0.000 1.006 71 R CB -0.012 29.950 30.300 -0.563 0.000 0.885 71 R HN 0.244 nan 8.270 nan 0.000 0.467 72 V N 2.312 122.200 119.914 -0.043 0.000 2.356 72 V HA 0.172 4.290 4.120 -0.003 0.000 0.258 72 V C 0.093 176.231 176.094 0.074 0.000 1.065 72 V CA -0.027 62.272 62.300 -0.003 0.000 0.935 72 V CB 0.421 32.238 31.823 -0.010 0.000 1.061 72 V HN 0.159 nan 8.190 nan 0.000 0.484 73 R N 3.106 123.697 120.500 0.152 0.000 2.604 73 R HA 0.642 4.980 4.340 -0.003 0.000 0.281 73 R C -1.126 175.259 176.300 0.142 0.000 1.020 73 R CA -0.397 55.805 56.100 0.169 0.000 0.899 73 R CB 2.226 32.708 30.300 0.304 0.000 1.205 73 R HN 0.595 nan 8.270 nan 0.000 0.450 74 T N 3.363 117.958 114.554 0.068 0.000 2.841 74 T HA 0.207 4.555 4.350 -0.003 0.000 0.285 74 T C -1.430 173.299 174.700 0.049 0.000 0.991 74 T CA -0.411 61.728 62.100 0.065 0.000 0.966 74 T CB 0.738 69.584 68.868 -0.037 0.000 0.962 74 T HN 0.443 nan 8.240 nan 0.000 0.438 75 Y N 3.693 123.965 120.300 -0.046 0.000 2.316 75 Y HA 0.545 5.092 4.550 -0.005 0.000 0.331 75 Y C 0.321 176.132 175.900 -0.148 0.000 1.083 75 Y CA -0.437 57.596 58.100 -0.111 0.000 1.206 75 Y CB 0.547 38.919 38.460 -0.147 0.000 1.195 75 Y HN 0.472 nan 8.280 nan 0.000 0.497 76 R N 4.513 124.585 120.500 -0.715 0.000 2.750 76 R HA 0.271 4.609 4.340 -0.003 0.000 0.281 76 R C -1.362 174.419 176.300 -0.865 0.000 0.972 76 R CA -1.027 54.706 56.100 -0.611 0.000 0.912 76 R CB 1.782 31.868 30.300 -0.356 0.000 1.187 76 R HN 0.795 nan 8.270 nan 0.000 0.464 77 N N 1.113 119.300 118.700 -0.856 0.000 2.762 77 N HA 0.056 4.794 4.740 -0.003 0.000 0.252 77 N C -0.092 175.115 175.510 -0.504 0.000 1.269 77 N CA -0.048 52.561 53.050 -0.735 0.000 0.799 77 N CB 0.902 38.773 38.487 -1.028 0.000 1.173 77 N HN 0.477 nan 8.380 nan 0.000 0.516 78 E N 0.956 120.962 120.200 -0.325 0.000 2.065 78 E HA -0.256 4.092 4.350 -0.003 0.000 0.201 78 E C 0.964 177.483 176.600 -0.135 0.000 1.016 78 E CA 1.769 58.051 56.400 -0.196 0.000 0.818 78 E CB 0.174 29.788 29.700 -0.144 0.000 0.749 78 E HN 0.634 nan 8.360 nan 0.000 0.453 79 E N -0.344 119.787 120.200 -0.115 0.000 2.110 79 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 79 E C 1.841 178.435 176.600 -0.010 0.000 0.988 79 E CA 0.977 57.348 56.400 -0.049 0.000 0.804 79 E CB -0.121 29.558 29.700 -0.035 0.000 0.745 79 E HN 0.276 nan 8.360 nan 0.000 0.458 80 A N 0.495 123.300 122.820 -0.024 0.000 2.169 80 A HA 0.225 4.543 4.320 -0.003 0.000 0.212 80 A C 1.699 179.371 177.584 0.146 0.000 1.153 80 A CA 0.738 52.853 52.037 0.129 0.000 0.756 80 A CB -0.320 18.872 19.000 0.321 0.000 0.813 80 A HN 0.313 nan 8.150 nan 0.000 0.471 81 G N -1.310 107.464 108.800 -0.044 0.000 2.225 81 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.264 81 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.264 81 G C -0.100 174.677 174.900 -0.205 0.000 1.060 81 G CA 0.437 45.510 45.100 -0.044 0.000 0.833 81 G HN 1.373 nan 8.290 nan 0.000 0.498 82 W N -1.672 119.340 121.300 -0.480 0.000 3.025 82 W HA 0.738 5.395 4.660 -0.004 0.000 0.343 82 W C -0.738 175.523 176.519 -0.429 0.000 1.246 82 W CA -1.553 55.130 57.345 -1.103 0.000 1.178 82 W CB 0.635 29.477 29.460 -1.031 0.000 1.463 82 W HN 0.565 nan 8.180 nan 0.000 0.578 83 Y N -0.291 120.015 120.300 0.010 0.000 2.644 83 Y HA 0.876 5.424 4.550 -0.004 0.000 0.338 83 Y C -1.570 174.671 175.900 0.569 0.000 1.119 83 Y CA -1.917 56.291 58.100 0.180 0.000 1.060 83 Y CB 1.216 39.739 38.460 0.106 0.000 1.294 83 Y HN 0.844 nan 8.280 nan 0.000 0.472 84 A N 2.168 125.383 122.820 0.657 0.000 2.437 84 A HA 0.504 4.822 4.320 -0.003 0.000 0.293 84 A C -1.790 175.977 177.584 0.305 0.000 1.038 84 A CA -1.031 51.246 52.037 0.401 0.000 0.708 84 A CB 0.873 19.812 19.000 -0.103 0.000 1.251 84 A HN 0.715 nan 8.150 nan 0.000 0.409 85 N N 2.782 121.736 118.700 0.424 0.000 2.405 85 N HA 0.209 4.947 4.740 -0.003 0.000 0.260 85 N C 1.023 176.712 175.510 0.299 0.000 1.152 85 N CA -0.115 53.123 53.050 0.312 0.000 0.948 85 N CB 1.202 39.879 38.487 0.316 0.000 1.111 85 N HN 0.664 nan 8.380 nan 0.000 0.485 86 L N 0.666 122.032 121.223 0.239 0.000 2.179 86 L HA 0.062 4.400 4.340 -0.003 0.000 0.208 86 L C 1.753 178.995 176.870 0.620 0.000 1.096 86 L CA 0.784 55.844 54.840 0.367 0.000 0.779 86 L CB -0.147 42.051 42.059 0.232 0.000 0.922 86 L HN 0.499 nan 8.230 nan 0.000 0.443 87 G N -0.574 108.486 108.800 0.433 0.000 3.110 87 G HA2 0.269 4.227 3.960 -0.003 0.000 0.207 87 G HA3 0.269 4.227 3.960 -0.003 0.000 0.207 87 G C -2.351 172.514 174.900 -0.058 0.000 1.841 87 G CA -0.251 44.923 45.100 0.123 0.000 0.751 87 G HN -0.001 nan 8.290 nan 0.000 0.771 88 P HA 0.164 nan 4.420 nan 0.000 0.265 88 P C 0.357 177.621 177.300 -0.061 0.000 1.187 88 P CA 0.894 63.926 63.100 -0.114 0.000 0.766 88 P CB 0.642 32.299 31.700 -0.072 0.000 0.820 89 M N 1.169 120.689 119.600 -0.132 0.000 2.163 89 M HA 0.266 4.744 4.480 -0.003 0.000 0.356 89 M C -0.106 176.014 176.300 -0.300 0.000 0.863 89 M CA -0.080 55.144 55.300 -0.126 0.000 1.113 89 M CB 0.889 33.395 32.600 -0.156 0.000 2.038 89 M HN 0.102 nan 8.290 nan 0.000 0.691 90 R N 1.115 121.434 120.500 -0.302 0.000 2.668 90 R HA 0.826 5.164 4.340 -0.003 0.000 0.272 90 R C -1.934 174.457 176.300 0.151 0.000 1.019 90 R CA -0.853 55.102 56.100 -0.243 0.000 0.894 90 R CB 1.849 31.729 30.300 -0.701 0.000 1.228 90 R HN 0.236 nan 8.270 nan 0.000 0.460 91 L N 1.659 122.990 121.223 0.180 0.000 2.376 91 L HA 0.505 4.843 4.340 -0.003 0.000 0.275 91 L C -2.513 174.239 176.870 -0.197 0.000 0.987 91 L CA -2.534 52.376 54.840 0.117 0.000 0.828 91 L CB 2.528 44.651 42.059 0.108 0.000 1.249 91 L HN 0.396 nan 8.230 nan 0.000 0.409 92 P HA 0.014 nan 4.420 nan 0.000 0.268 92 P C 0.451 177.351 177.300 -0.667 0.000 1.205 92 P CA -0.107 62.266 63.100 -1.211 0.000 0.771 92 P CB 0.860 31.616 31.700 -1.573 0.000 0.858 93 E N 3.330 123.193 120.200 -0.562 0.000 2.160 93 E HA -0.269 4.079 4.350 -0.003 0.000 0.195 93 E C 1.548 178.017 176.600 -0.220 0.000 0.991 93 E CA 1.212 57.441 56.400 -0.284 0.000 0.810 93 E CB -0.060 29.506 29.700 -0.223 0.000 0.742 93 E HN 0.315 nan 8.360 nan 0.000 0.466 94 K N 0.034 120.249 120.400 -0.308 0.000 2.442 94 K HA -0.113 4.205 4.320 -0.003 0.000 0.198 94 K C -0.074 176.515 176.600 -0.018 0.000 1.042 94 K CA 0.626 56.801 56.287 -0.187 0.000 0.958 94 K CB -0.118 32.227 32.500 -0.258 0.000 0.766 94 K HN 0.296 nan 8.250 nan 0.000 0.474 95 H N 1.094 120.062 119.070 -0.170 0.000 3.008 95 H HA 0.139 4.693 4.556 -0.003 0.000 0.268 95 H C 0.488 175.843 175.328 0.045 0.000 1.323 95 H CA -0.947 55.070 56.048 -0.052 0.000 1.401 95 H CB 0.734 30.446 29.762 -0.083 0.000 1.556 95 H HN 0.080 nan 8.280 nan 0.000 0.502 96 R N 2.341 122.994 120.500 0.254 0.000 2.153 96 R HA -0.033 4.305 4.340 -0.003 0.000 0.218 96 R C 1.795 178.131 176.300 0.059 0.000 1.072 96 R CA 0.425 56.611 56.100 0.144 0.000 0.990 96 R CB -0.092 30.308 30.300 0.166 0.000 0.889 96 R HN 0.603 nan 8.270 nan 0.000 0.452 97 I N 0.213 120.825 120.570 0.071 0.000 2.163 97 I HA -0.226 3.942 4.170 -0.003 0.000 0.240 97 I C 2.485 178.667 176.117 0.107 0.000 1.081 97 I CA 1.085 62.384 61.300 -0.002 0.000 1.353 97 I CB -0.381 37.608 38.000 -0.017 0.000 1.054 97 I HN -0.066 nan 8.210 nan 0.000 0.407 98 V N 1.209 121.215 119.914 0.154 0.000 2.407 98 V HA -0.281 3.837 4.120 -0.003 0.000 0.248 98 V C 2.587 178.771 176.094 0.150 0.000 1.055 98 V CA 1.913 64.327 62.300 0.190 0.000 1.049 98 V CB -0.477 31.449 31.823 0.172 0.000 0.662 98 V HN 0.346 nan 8.190 nan 0.000 0.455 99 R N -0.272 120.285 120.500 0.095 0.000 2.115 99 R HA -0.174 4.164 4.340 -0.003 0.000 0.230 99 R C 2.252 178.544 176.300 -0.012 0.000 1.111 99 R CA 1.607 57.736 56.100 0.049 0.000 0.976 99 R CB -0.285 30.035 30.300 0.034 0.000 0.870 99 R HN 0.654 nan 8.270 nan 0.000 0.445 100 E N 0.204 120.358 120.200 -0.077 0.000 2.077 100 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 100 E C 1.385 177.798 176.600 -0.312 0.000 0.989 100 E CA 1.573 57.843 56.400 -0.217 0.000 0.800 100 E CB -0.293 29.211 29.700 -0.327 0.000 0.746 100 E HN 0.416 nan 8.360 nan 0.000 0.452 101 Y N 0.090 120.288 120.300 -0.169 0.000 2.242 101 Y HA -0.050 4.498 4.550 -0.003 0.000 0.291 101 Y C 2.250 178.028 175.900 -0.204 0.000 1.137 101 Y CA 1.190 59.102 58.100 -0.314 0.000 1.181 101 Y CB -0.078 38.299 38.460 -0.137 0.000 0.989 101 Y HN 0.057 nan 8.280 nan 0.000 0.527 102 I N -0.220 120.423 120.570 0.123 0.000 2.208 102 I HA -0.344 3.824 4.170 -0.003 0.000 0.245 102 I C 2.709 178.864 176.117 0.063 0.000 1.097 102 I CA 1.446 62.832 61.300 0.143 0.000 1.363 102 I CB -0.336 37.730 38.000 0.110 0.000 1.051 102 I HN 0.174 nan 8.210 nan 0.000 0.413 103 R N 1.467 121.953 120.500 -0.023 0.000 2.073 103 R HA -0.197 4.141 4.340 -0.003 0.000 0.229 103 R C 2.349 178.593 176.300 -0.094 0.000 1.120 103 R CA 1.508 57.581 56.100 -0.045 0.000 0.967 103 R CB -0.187 30.072 30.300 -0.068 0.000 0.862 103 R HN 0.209 nan 8.270 nan 0.000 0.436 104 K N -0.221 120.036 120.400 -0.239 0.000 2.113 104 K HA -0.153 4.165 4.320 -0.003 0.000 0.208 104 K C 0.951 177.397 176.600 -0.256 0.000 1.047 104 K CA 1.466 57.544 56.287 -0.349 0.000 0.928 104 K CB -0.072 32.038 32.500 -0.649 0.000 0.716 104 K HN 0.148 nan 8.250 nan 0.000 0.446 105 F N 1.670 121.644 119.950 0.040 0.000 2.692 105 F HA 0.112 4.637 4.527 -0.003 0.000 0.303 105 F C -0.123 175.695 175.800 0.030 0.000 1.114 105 F CA -0.294 57.731 58.000 0.041 0.000 1.361 105 F CB -0.000 39.022 39.000 0.037 0.000 1.063 105 F HN 0.059 nan 8.300 nan 0.000 0.550 106 D N 0.963 121.448 120.400 0.143 0.000 2.751 106 D HA -0.214 4.424 4.640 -0.003 0.000 0.233 106 D C -0.078 176.282 176.300 0.100 0.000 1.149 106 D CA 0.625 54.683 54.000 0.097 0.000 0.682 106 D CB -1.354 39.498 40.800 0.088 0.000 1.068 106 D HN 0.265 nan 8.370 nan 0.000 0.429 107 L N -0.292 121.000 121.223 0.115 0.000 2.399 107 L HA 0.480 4.818 4.340 -0.003 0.000 0.265 107 L C 1.148 178.061 176.870 0.072 0.000 1.089 107 L CA -0.782 54.115 54.840 0.095 0.000 0.802 107 L CB 0.916 43.045 42.059 0.116 0.000 1.180 107 L HN -0.231 nan 8.230 nan 0.000 0.454 108 R N 1.888 122.426 120.500 0.063 0.000 2.720 108 R HA 0.700 5.038 4.340 -0.003 0.000 0.272 108 R C -0.866 175.474 176.300 0.067 0.000 0.991 108 R CA -0.806 55.330 56.100 0.059 0.000 1.010 108 R CB 1.389 31.723 30.300 0.057 0.000 1.141 108 R HN 0.476 nan 8.270 nan 0.000 0.494 109 L N 1.177 122.442 121.223 0.069 0.000 2.334 109 L HA 0.481 4.819 4.340 -0.003 0.000 0.273 109 L C -0.218 176.709 176.870 0.094 0.000 1.013 109 L CA -0.961 53.930 54.840 0.084 0.000 0.816 109 L CB 1.812 43.916 42.059 0.074 0.000 1.278 109 L HN 0.552 nan 8.230 nan 0.000 0.431 110 N N 0.671 119.446 118.700 0.126 0.000 2.295 110 N HA 0.146 4.884 4.740 -0.003 0.000 0.293 110 N C -0.933 174.682 175.510 0.176 0.000 1.040 110 N CA -0.635 52.498 53.050 0.138 0.000 0.840 110 N CB 1.918 40.498 38.487 0.155 0.000 1.468 110 N HN 0.575 nan 8.380 nan 0.000 0.478 111 E N 2.804 123.092 120.200 0.148 0.000 2.465 111 E HA -0.003 4.345 4.350 -0.003 0.000 0.260 111 E C -1.151 175.587 176.600 0.230 0.000 0.980 111 E CA 0.126 56.632 56.400 0.176 0.000 0.927 111 E CB 0.337 30.108 29.700 0.119 0.000 0.934 111 E HN 0.468 nan 8.360 nan 0.000 0.459 112 F N 4.519 124.557 119.950 0.146 0.000 2.361 112 F HA 0.235 4.760 4.527 -0.004 0.000 0.364 112 F C -0.127 175.743 175.800 0.116 0.000 1.117 112 F CA -0.625 57.462 58.000 0.145 0.000 1.071 112 F CB 1.247 40.346 39.000 0.165 0.000 1.188 112 F HN 0.345 nan 8.300 nan 0.000 0.464 113 S N 4.654 120.268 115.700 -0.145 0.000 2.510 113 S HA 0.070 4.538 4.470 -0.003 0.000 0.279 113 S C 0.951 175.544 174.600 -0.011 0.000 1.284 113 S CA -0.499 57.672 58.200 -0.049 0.000 1.059 113 S CB 0.813 63.958 63.200 -0.092 0.000 0.901 113 S HN 0.816 nan 8.310 nan 0.000 0.491 114 Q N 2.373 122.215 119.800 0.071 0.000 2.331 114 Q HA 0.105 4.443 4.340 -0.003 0.000 0.203 114 Q C 0.294 176.313 176.000 0.032 0.000 0.944 114 Q CA 0.850 56.684 55.803 0.052 0.000 0.892 114 Q CB 0.067 28.774 28.738 -0.051 0.000 0.983 114 Q HN 0.963 nan 8.270 nan 0.000 0.482 115 E N -1.074 119.127 120.200 0.002 0.000 2.401 115 E HA 0.480 4.828 4.350 -0.003 0.000 0.280 115 E C -1.449 175.126 176.600 -0.042 0.000 1.039 115 E CA -0.828 55.557 56.400 -0.025 0.000 0.814 115 E CB 1.023 30.719 29.700 -0.006 0.000 1.275 115 E HN -0.048 nan 8.360 nan 0.000 0.448 116 N N 0.461 119.117 118.700 -0.073 0.000 2.454 116 N HA 0.183 4.921 4.740 -0.003 0.000 0.291 116 N C -0.623 174.812 175.510 -0.125 0.000 1.079 116 N CA -0.478 52.516 53.050 -0.092 0.000 0.893 116 N CB 1.363 39.778 38.487 -0.121 0.000 1.512 116 N HN 0.520 nan 8.380 nan 0.000 0.497 117 D N 1.926 122.267 120.400 -0.099 0.000 2.265 117 D HA -0.123 4.515 4.640 -0.003 0.000 0.208 117 D C 0.435 176.613 176.300 -0.203 0.000 0.977 117 D CA 1.345 55.280 54.000 -0.108 0.000 0.871 117 D CB 0.060 40.818 40.800 -0.070 0.000 0.925 117 D HN 0.618 nan 8.370 nan 0.000 0.485 118 N N -0.040 118.513 118.700 -0.246 0.000 2.412 118 N HA 0.116 4.854 4.740 -0.003 0.000 0.184 118 N C 0.645 175.786 175.510 -0.616 0.000 1.101 118 N CA 0.032 52.853 53.050 -0.380 0.000 0.881 118 N CB 0.405 38.730 38.487 -0.270 0.000 0.969 118 N HN 0.056 nan 8.380 nan 0.000 0.459 119 A N 0.273 122.798 122.820 -0.492 0.000 2.262 119 A HA 0.439 4.757 4.320 -0.003 0.000 0.273 119 A C -0.720 176.489 177.584 -0.625 0.000 1.202 119 A CA -0.090 51.645 52.037 -0.504 0.000 0.811 119 A CB 0.212 19.069 19.000 -0.238 0.000 1.159 119 A HN 0.271 nan 8.150 nan 0.000 0.505 120 W N -2.880 118.340 121.300 -0.133 0.000 2.799 120 W HA 0.615 5.273 4.660 -0.003 0.000 0.349 120 W C -1.274 175.156 176.519 -0.147 0.000 1.100 120 W CA -0.183 57.106 57.345 -0.093 0.000 1.174 120 W CB 1.158 30.563 29.460 -0.092 0.000 1.427 120 W HN 0.524 nan 8.180 nan 0.000 0.547 121 Y N 1.506 122.012 120.300 0.342 0.000 2.350 121 Y HA 0.446 4.995 4.550 -0.003 0.000 0.338 121 Y C -0.878 175.171 175.900 0.249 0.000 0.961 121 Y CA -0.971 57.255 58.100 0.209 0.000 1.100 121 Y CB 1.392 39.936 38.460 0.139 0.000 1.179 121 Y HN 0.233 nan 8.280 nan 0.000 0.454 122 F N 6.156 126.211 119.950 0.176 0.000 2.691 122 F HA 0.554 5.080 4.527 -0.003 0.000 0.371 122 F C -1.713 174.113 175.800 0.042 0.000 1.159 122 F CA -0.854 57.185 58.000 0.065 0.000 1.174 122 F CB 0.232 39.220 39.000 -0.020 0.000 1.419 122 F HN 0.223 nan 8.300 nan 0.000 0.514 123 I N 5.188 125.619 120.570 -0.232 0.000 2.465 123 I HA 0.263 4.431 4.170 -0.003 0.000 0.291 123 I C 0.219 176.129 176.117 -0.344 0.000 1.014 123 I CA -0.926 60.258 61.300 -0.193 0.000 1.093 123 I CB 1.863 39.842 38.000 -0.035 0.000 1.267 123 I HN 0.488 nan 8.210 nan 0.000 0.431 124 K N 4.457 124.679 120.400 -0.298 0.000 3.071 124 K HA -0.264 4.054 4.320 -0.003 0.000 0.262 124 K C 0.103 176.492 176.600 -0.352 0.000 0.977 124 K CA 0.911 57.031 56.287 -0.279 0.000 0.721 124 K CB -1.233 31.105 32.500 -0.269 0.000 1.293 124 K HN 0.847 nan 8.250 nan 0.000 0.475 125 N N -1.341 117.017 118.700 -0.570 0.000 2.753 125 N HA -0.212 4.526 4.740 -0.003 0.000 0.251 125 N C -0.539 174.612 175.510 -0.599 0.000 1.097 125 N CA 1.198 53.856 53.050 -0.653 0.000 0.786 125 N CB -0.705 37.645 38.487 -0.229 0.000 1.137 125 N HN 0.402 nan 8.380 nan 0.000 0.566 126 I N 0.683 120.890 120.570 -0.604 0.000 2.354 126 I HA 0.256 4.424 4.170 -0.003 0.000 0.292 126 I C 0.471 176.430 176.117 -0.263 0.000 0.989 126 I CA -0.561 60.548 61.300 -0.318 0.000 1.188 126 I CB 1.586 39.462 38.000 -0.206 0.000 1.342 126 I HN 0.070 nan 8.210 nan 0.000 0.457 127 R N 6.706 127.187 120.500 -0.032 0.000 2.310 127 R HA 0.485 4.823 4.340 -0.003 0.000 0.324 127 R C -1.242 175.215 176.300 0.262 0.000 0.955 127 R CA -0.605 55.608 56.100 0.188 0.000 0.830 127 R CB 0.779 31.204 30.300 0.209 0.000 1.154 127 R HN 0.471 nan 8.270 nan 0.000 0.458 128 K N 3.076 123.713 120.400 0.396 0.000 2.508 128 K HA 0.342 4.660 4.320 -0.003 0.000 0.260 128 K C -0.900 175.976 176.600 0.459 0.000 0.949 128 K CA -1.061 55.457 56.287 0.384 0.000 0.834 128 K CB 1.860 34.484 32.500 0.207 0.000 1.365 128 K HN 0.402 nan 8.250 nan 0.000 0.437 129 K N 1.182 121.707 120.400 0.210 0.000 2.295 129 K HA 0.100 4.418 4.320 -0.003 0.000 0.270 129 K C 1.318 177.964 176.600 0.077 0.000 1.011 129 K CA -0.051 56.166 56.287 -0.117 0.000 0.953 129 K CB 0.920 33.270 32.500 -0.249 0.000 0.956 129 K HN 0.266 nan 8.250 nan 0.000 0.477 130 V N 2.457 122.371 119.914 -0.001 0.000 2.392 130 V HA -0.246 3.872 4.120 -0.003 0.000 0.249 130 V C 2.245 178.417 176.094 0.130 0.000 1.059 130 V CA 2.478 64.873 62.300 0.158 0.000 1.051 130 V CB -0.713 31.070 31.823 -0.065 0.000 0.658 130 V HN 1.029 nan 8.190 nan 0.000 0.455 131 G N -0.561 108.242 108.800 0.005 0.000 2.418 131 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.217 131 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.217 131 G C 1.433 176.347 174.900 0.023 0.000 1.158 131 G CA 0.901 46.003 45.100 0.003 0.000 0.771 131 G HN 0.596 nan 8.290 nan 0.000 0.545 132 E N -0.018 120.198 120.200 0.028 0.000 2.051 132 E HA -0.082 4.266 4.350 -0.003 0.000 0.192 132 E C 2.703 179.321 176.600 0.030 0.000 0.991 132 E CA 1.009 57.428 56.400 0.032 0.000 0.799 132 E CB -0.187 29.541 29.700 0.046 0.000 0.748 132 E HN 0.297 nan 8.360 nan 0.000 0.449 133 V N 1.700 121.641 119.914 0.044 0.000 2.490 133 V HA -0.252 3.866 4.120 -0.003 0.000 0.250 133 V C 2.085 178.171 176.094 -0.013 0.000 1.061 133 V CA 1.683 63.962 62.300 -0.035 0.000 1.064 133 V CB -0.406 31.285 31.823 -0.220 0.000 0.670 133 V HN 0.189 nan 8.190 nan 0.000 0.461 134 K N 0.030 120.456 120.400 0.043 0.000 2.097 134 K HA -0.167 4.151 4.320 -0.003 0.000 0.206 134 K C 2.213 178.823 176.600 0.018 0.000 1.049 134 K CA 1.373 57.683 56.287 0.039 0.000 0.933 134 K CB -0.157 32.374 32.500 0.052 0.000 0.717 134 K HN 0.445 nan 8.250 nan 0.000 0.442 135 K N 0.024 120.432 120.400 0.015 0.000 2.167 135 K HA -0.067 4.251 4.320 -0.003 0.000 0.203 135 K C 0.278 176.882 176.600 0.005 0.000 1.052 135 K CA 0.824 57.116 56.287 0.010 0.000 0.956 135 K CB 0.205 32.711 32.500 0.009 0.000 0.735 135 K HN -0.008 nan 8.250 nan 0.000 0.451 136 D N -0.288 120.113 120.400 0.001 0.000 2.405 136 D HA 0.176 4.814 4.640 -0.003 0.000 0.264 136 D C -2.345 173.945 176.300 -0.016 0.000 1.240 136 D CA -2.314 51.684 54.000 -0.003 0.000 0.893 136 D CB 1.409 42.209 40.800 0.001 0.000 1.198 136 D HN -0.240 nan 8.370 nan 0.000 0.514 137 P HA -0.037 nan 4.420 nan 0.000 0.218 137 P C 1.427 178.724 177.300 -0.005 0.000 1.146 137 P CA 0.972 64.053 63.100 -0.032 0.000 0.813 137 P CB 0.321 32.008 31.700 -0.021 0.000 0.778 138 G N -0.772 108.032 108.800 0.006 0.000 2.535 138 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.218 138 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.218 138 G C 1.290 176.191 174.900 0.002 0.000 1.122 138 G CA 0.157 45.267 45.100 0.017 0.000 0.769 138 G HN 0.170 nan 8.290 nan 0.000 0.549 139 L N 0.289 121.505 121.223 -0.013 0.000 2.127 139 L HA 0.059 4.397 4.340 -0.003 0.000 0.211 139 L C 2.530 179.372 176.870 -0.046 0.000 1.089 139 L CA 1.132 55.957 54.840 -0.025 0.000 0.757 139 L CB -0.328 41.718 42.059 -0.022 0.000 0.899 139 L HN 0.229 nan 8.230 nan 0.000 0.434 140 L N -0.650 120.550 121.223 -0.039 0.000 2.612 140 L HA -0.004 4.334 4.340 -0.003 0.000 0.230 140 L C 0.683 177.441 176.870 -0.187 0.000 1.140 140 L CA -0.028 54.764 54.840 -0.081 0.000 0.896 140 L CB -0.389 41.697 42.059 0.045 0.000 1.065 140 L HN 0.243 nan 8.230 nan 0.000 0.447 141 K N -0.358 119.986 120.400 -0.093 0.000 3.071 141 K HA -0.236 4.082 4.320 -0.003 0.000 0.262 141 K C -0.778 175.735 176.600 -0.145 0.000 0.977 141 K CA 0.654 56.876 56.287 -0.108 0.000 0.721 141 K CB -2.012 30.406 32.500 -0.138 0.000 1.293 141 K HN 0.222 nan 8.250 nan 0.000 0.475 142 Y N 0.641 120.918 120.300 -0.039 0.000 2.335 142 Y HA 0.154 4.702 4.550 -0.003 0.000 0.331 142 Y C -1.623 174.267 175.900 -0.016 0.000 1.094 142 Y CA -2.329 55.756 58.100 -0.024 0.000 1.253 142 Y CB 0.518 38.968 38.460 -0.017 0.000 1.203 142 Y HN -0.007 nan 8.280 nan 0.000 0.508 143 P HA 0.033 nan 4.420 nan 0.000 0.266 143 P C -0.845 176.499 177.300 0.074 0.000 1.419 143 P CA 0.016 63.156 63.100 0.065 0.000 1.112 143 P CB -0.209 31.514 31.700 0.039 0.000 1.438 144 V N 0.513 120.465 119.914 0.064 0.000 3.093 144 V HA 0.525 4.643 4.120 -0.003 0.000 0.320 144 V C 0.277 176.387 176.094 0.026 0.000 1.093 144 V CA -1.224 61.104 62.300 0.046 0.000 1.016 144 V CB 1.725 33.574 31.823 0.043 0.000 1.096 144 V HN 0.115 nan 8.190 nan 0.000 0.452 145 K N 1.836 122.245 120.400 0.016 0.000 2.168 145 K HA 0.317 4.635 4.320 -0.003 0.000 0.258 145 K C -1.868 174.737 176.600 0.008 0.000 1.010 145 K CA -1.198 55.094 56.287 0.008 0.000 0.929 145 K CB 0.671 33.172 32.500 0.002 0.000 0.998 145 K HN 0.441 nan 8.250 nan 0.000 0.479 146 P HA -0.235 nan 4.420 nan 0.000 0.216 146 P C 1.132 178.436 177.300 0.006 0.000 1.150 146 P CA 1.503 64.606 63.100 0.006 0.000 0.843 146 P CB 0.146 31.848 31.700 0.003 0.000 0.787 147 S N -1.084 114.618 115.700 0.004 0.000 2.481 147 S HA -0.092 4.376 4.470 -0.003 0.000 0.231 147 S C 1.622 176.225 174.600 0.006 0.000 0.996 147 S CA 0.867 59.069 58.200 0.004 0.000 0.942 147 S CB -0.872 62.328 63.200 0.000 0.000 0.768 147 S HN 0.276 nan 8.310 nan 0.000 0.520 148 E N 1.306 121.510 120.200 0.007 0.000 2.415 148 E HA 0.369 4.717 4.350 -0.003 0.000 0.197 148 E C 0.799 177.406 176.600 0.012 0.000 1.007 148 E CA 0.148 56.553 56.400 0.009 0.000 0.890 148 E CB 0.085 29.791 29.700 0.009 0.000 0.891 148 E HN 0.642 nan 8.360 nan 0.000 0.496 149 A N 0.859 123.686 122.820 0.012 0.000 2.561 149 A HA 0.313 4.631 4.320 -0.003 0.000 0.234 149 A C 1.395 178.986 177.584 0.011 0.000 1.055 149 A CA 0.887 52.932 52.037 0.014 0.000 0.756 149 A CB -0.374 18.634 19.000 0.012 0.000 0.986 149 A HN 0.373 nan 8.150 nan 0.000 0.505 150 G N 1.238 110.045 108.800 0.011 0.000 2.184 150 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.264 150 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.264 150 G C 0.205 175.110 174.900 0.008 0.000 0.975 150 G CA 0.934 46.039 45.100 0.009 0.000 0.642 150 G HN 0.889 nan 8.290 nan 0.000 0.536 151 K N 1.060 121.465 120.400 0.008 0.000 2.138 151 K HA 0.587 4.905 4.320 -0.003 0.000 0.263 151 K C 0.825 177.426 176.600 0.001 0.000 0.965 151 K CA 0.049 56.341 56.287 0.009 0.000 0.868 151 K CB 1.617 34.125 32.500 0.014 0.000 1.083 151 K HN 0.371 nan 8.250 nan 0.000 0.443 152 S N 0.930 116.633 115.700 0.004 0.000 2.608 152 S HA 0.192 4.660 4.470 -0.003 0.000 0.261 152 S C 1.296 175.895 174.600 -0.001 0.000 1.314 152 S CA -0.166 58.032 58.200 -0.004 0.000 0.992 152 S CB 1.343 64.549 63.200 0.010 0.000 0.935 152 S HN 0.682 nan 8.310 nan 0.000 0.564 153 A N 1.631 124.440 122.820 -0.017 0.000 1.908 153 A HA 0.105 4.423 4.320 -0.003 0.000 0.218 153 A C 2.232 179.852 177.584 0.060 0.000 1.181 153 A CA 1.806 53.839 52.037 -0.006 0.000 0.627 153 A CB -1.895 17.087 19.000 -0.030 0.000 0.818 153 A HN 1.181 nan 8.150 nan 0.000 0.445 154 G N -1.182 107.646 108.800 0.046 0.000 2.422 154 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.218 154 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.218 154 G C 1.637 176.599 174.900 0.102 0.000 1.146 154 G CA 1.048 46.182 45.100 0.057 0.000 0.769 154 G HN 0.620 nan 8.290 nan 0.000 0.547 155 Q N -0.436 119.405 119.800 0.069 0.000 2.020 155 Q HA 0.021 4.359 4.340 -0.003 0.000 0.202 155 Q C 2.732 178.786 176.000 0.090 0.000 0.982 155 Q CA 0.978 56.823 55.803 0.069 0.000 0.838 155 Q CB -0.248 28.515 28.738 0.041 0.000 0.899 155 Q HN 0.466 nan 8.270 nan 0.000 0.423 156 L N -0.619 120.654 121.223 0.082 0.000 2.042 156 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 156 L C 2.348 179.288 176.870 0.116 0.000 1.076 156 L CA 1.478 56.363 54.840 0.076 0.000 0.749 156 L CB -0.592 41.499 42.059 0.052 0.000 0.893 156 L HN 0.322 nan 8.230 nan 0.000 0.432 157 Y N 0.768 121.103 120.300 0.059 0.000 2.133 157 Y HA -0.302 4.247 4.550 -0.003 0.000 0.287 157 Y C 2.751 178.722 175.900 0.118 0.000 1.134 157 Y CA 2.064 60.225 58.100 0.103 0.000 1.133 157 Y CB -0.078 38.441 38.460 0.098 0.000 0.987 157 Y HN 0.173 nan 8.280 nan 0.000 0.502 158 E N 0.160 120.554 120.200 0.323 0.000 2.058 158 E HA -0.284 4.064 4.350 -0.003 0.000 0.194 158 E C 1.989 178.658 176.600 0.115 0.000 0.997 158 E CA 1.816 58.362 56.400 0.243 0.000 0.801 158 E CB -0.189 29.635 29.700 0.205 0.000 0.746 158 E HN 0.651 nan 8.360 nan 0.000 0.450 159 E N -0.055 120.195 120.200 0.083 0.000 2.153 159 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 159 E C 2.125 178.739 176.600 0.022 0.000 0.988 159 E CA 1.210 57.639 56.400 0.049 0.000 0.811 159 E CB -0.035 29.688 29.700 0.038 0.000 0.746 159 E HN 0.317 nan 8.360 nan 0.000 0.466 160 S N 0.369 116.066 115.700 -0.003 0.000 2.474 160 S HA -0.090 4.378 4.470 -0.003 0.000 0.235 160 S C 1.694 176.340 174.600 0.077 0.000 0.997 160 S CA 0.461 58.651 58.200 -0.016 0.000 0.949 160 S CB -0.044 63.119 63.200 -0.062 0.000 0.766 160 S HN 0.075 nan 8.310 nan 0.000 0.517 161 L N 2.197 123.445 121.223 0.043 0.000 2.610 161 L HA 0.288 4.626 4.340 -0.003 0.000 0.232 161 L C 2.434 179.338 176.870 0.056 0.000 1.149 161 L CA 0.529 55.400 54.840 0.052 0.000 0.872 161 L CB -1.496 40.574 42.059 0.018 0.000 0.992 161 L HN 0.458 nan 8.230 nan 0.000 0.447 162 G N -0.154 108.678 108.800 0.053 0.000 2.529 162 G HA2 -0.416 3.542 3.960 -0.003 0.000 0.219 162 G HA3 -0.416 3.542 3.960 -0.003 0.000 0.219 162 G C 1.773 176.701 174.900 0.047 0.000 1.177 162 G CA 1.192 46.315 45.100 0.039 0.000 0.773 162 G HN 0.322 nan 8.290 nan 0.000 0.573 163 K N 0.273 120.714 120.400 0.068 0.000 2.063 163 K HA -0.046 4.272 4.320 -0.003 0.000 0.208 163 K C 2.535 179.197 176.600 0.102 0.000 1.048 163 K CA 1.567 57.910 56.287 0.092 0.000 0.928 163 K CB -0.711 31.846 32.500 0.094 0.000 0.713 163 K HN 0.216 nan 8.250 nan 0.000 0.442 164 V N -0.047 119.870 119.914 0.005 0.000 2.358 164 V HA -0.201 3.917 4.120 -0.003 0.000 0.246 164 V C 2.298 178.383 176.094 -0.015 0.000 1.047 164 V CA 1.678 63.888 62.300 -0.149 0.000 1.035 164 V CB -0.372 31.185 31.823 -0.443 0.000 0.658 164 V HN 0.144 nan 8.190 nan 0.000 0.452 165 V N 0.110 120.017 119.914 -0.012 0.000 2.343 165 V HA -0.285 3.833 4.120 -0.003 0.000 0.247 165 V C 2.511 178.620 176.094 0.025 0.000 1.051 165 V CA 2.317 64.617 62.300 0.000 0.000 1.036 165 V CB -0.592 31.234 31.823 0.005 0.000 0.654 165 V HN 0.675 nan 8.190 nan 0.000 0.451 166 E N -0.062 120.164 120.200 0.043 0.000 2.047 166 E HA -0.236 4.112 4.350 -0.003 0.000 0.191 166 E C 2.234 178.878 176.600 0.072 0.000 0.987 166 E CA 1.221 57.651 56.400 0.050 0.000 0.799 166 E CB -0.019 29.714 29.700 0.054 0.000 0.752 166 E HN 0.569 nan 8.360 nan 0.000 0.449 167 E N 0.741 121.015 120.200 0.125 0.000 2.077 167 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 167 E C 2.211 178.900 176.600 0.148 0.000 0.989 167 E CA 0.590 57.100 56.400 0.184 0.000 0.800 167 E CB -0.340 29.564 29.700 0.340 0.000 0.746 167 E HN 0.252 nan 8.360 nan 0.000 0.452 168 L N 1.822 123.111 121.223 0.110 0.000 1.994 168 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 168 L C 1.970 178.855 176.870 0.024 0.000 1.071 168 L CA 1.938 56.814 54.840 0.060 0.000 0.745 168 L CB -0.376 41.685 42.059 0.002 0.000 0.892 168 L HN -0.073 nan 8.230 nan 0.000 0.431 169 K N -0.878 119.530 120.400 0.014 0.000 2.152 169 K HA -0.192 4.126 4.320 -0.003 0.000 0.206 169 K C 2.307 178.903 176.600 -0.006 0.000 1.048 169 K CA 1.503 57.790 56.287 -0.001 0.000 0.933 169 K CB -0.211 32.289 32.500 0.001 0.000 0.721 169 K HN 0.292 nan 8.250 nan 0.000 0.447 170 R N 0.438 120.939 120.500 0.002 0.000 2.193 170 R HA -0.067 4.271 4.340 -0.003 0.000 0.213 170 R C 1.571 177.832 176.300 -0.065 0.000 1.055 170 R CA 1.567 57.653 56.100 -0.022 0.000 0.995 170 R CB 0.237 30.533 30.300 -0.006 0.000 0.893 170 R HN 0.378 nan 8.270 nan 0.000 0.459 171 T N -2.825 111.699 114.554 -0.050 0.000 1.832 171 T HA 0.283 4.631 4.350 -0.003 0.000 0.171 171 T C -0.570 174.115 174.700 -0.025 0.000 0.718 171 T CA -0.391 61.649 62.100 -0.100 0.000 0.980 171 T CB 0.227 68.963 68.868 -0.218 0.000 3.173 171 T HN 0.275 nan 8.240 nan 0.000 0.399 172 N N -1.722 117.003 118.700 0.041 0.000 3.020 172 N HA 0.406 5.144 4.740 -0.003 0.000 0.248 172 N C 0.358 175.899 175.510 0.051 0.000 1.480 172 N CA -0.459 52.610 53.050 0.031 0.000 0.874 172 N CB 0.515 39.014 38.487 0.020 0.000 1.433 172 N HN 0.466 nan 8.380 nan 0.000 0.530 173 c N -0.232 118.357 118.600 -0.018 0.000 2.432 173 c HA -0.136 4.432 4.570 -0.003 0.000 0.277 173 c C 2.874 176.939 174.090 -0.041 0.000 1.249 173 c CA 1.803 58.087 56.329 -0.077 0.000 1.725 173 c CB -1.524 40.900 42.510 -0.144 0.000 2.028 173 c HN 0.896 nan 8.230 nan 0.000 0.477 174 S N -0.165 115.533 115.700 -0.002 0.000 2.383 174 S HA -0.276 4.192 4.470 -0.003 0.000 0.229 174 S C 1.756 176.380 174.600 0.041 0.000 1.030 174 S CA 1.852 60.060 58.200 0.014 0.000 1.002 174 S CB -0.953 62.268 63.200 0.036 0.000 0.829 174 S HN 0.696 nan 8.310 nan 0.000 0.467 175 Y N 3.398 123.686 120.300 -0.020 0.000 2.163 175 Y HA -0.013 4.535 4.550 -0.003 0.000 0.288 175 Y C 2.130 178.028 175.900 -0.003 0.000 1.136 175 Y CA 1.629 59.724 58.100 -0.009 0.000 1.147 175 Y CB -0.432 38.025 38.460 -0.005 0.000 0.987 175 Y HN 0.446 nan 8.280 nan 0.000 0.509 176 I N -2.260 118.329 120.570 0.030 0.000 2.439 176 I HA -0.157 4.011 4.170 -0.003 0.000 0.251 176 I C 1.942 178.080 176.117 0.036 0.000 1.139 176 I CA 1.268 62.603 61.300 0.058 0.000 1.438 176 I CB -0.692 37.443 38.000 0.223 0.000 1.085 176 I HN 0.168 nan 8.210 nan 0.000 0.427 177 L N 1.132 122.331 121.223 -0.040 0.000 2.083 177 L HA -0.171 4.167 4.340 -0.003 0.000 0.209 177 L C 2.307 179.139 176.870 -0.063 0.000 1.083 177 L CA 1.687 56.489 54.840 -0.064 0.000 0.752 177 L CB -0.815 41.177 42.059 -0.112 0.000 0.899 177 L HN 0.338 nan 8.230 nan 0.000 0.433 178 N N -0.071 118.563 118.700 -0.109 0.000 2.171 178 N HA -0.171 4.567 4.740 -0.003 0.000 0.184 178 N C 1.766 177.147 175.510 -0.215 0.000 1.021 178 N CA 0.983 53.958 53.050 -0.125 0.000 0.854 178 N CB 0.028 38.439 38.487 -0.127 0.000 0.994 178 N HN 0.163 nan 8.380 nan 0.000 0.426 179 K N -0.454 119.720 120.400 -0.377 0.000 2.002 179 K HA -0.125 4.193 4.320 -0.003 0.000 0.209 179 K C 1.081 177.473 176.600 -0.346 0.000 1.048 179 K CA 1.281 57.279 56.287 -0.481 0.000 0.930 179 K CB -0.224 31.798 32.500 -0.798 0.000 0.714 179 K HN 0.282 nan 8.250 nan 0.000 0.438 180 Y N 0.421 120.739 120.300 0.029 0.000 2.578 180 Y HA -0.062 4.486 4.550 -0.003 0.000 0.297 180 Y C 1.468 177.490 175.900 0.205 0.000 1.176 180 Y CA 0.615 58.815 58.100 0.166 0.000 1.315 180 Y CB 0.071 38.603 38.460 0.120 0.000 1.031 180 Y HN 0.299 nan 8.280 nan 0.000 0.524 181 D N -0.488 119.991 120.400 0.132 0.000 2.347 181 D HA -0.102 4.536 4.640 -0.003 0.000 0.213 181 D C 1.918 178.160 176.300 -0.097 0.000 0.985 181 D CA 1.278 55.353 54.000 0.125 0.000 0.879 181 D CB 0.021 40.893 40.800 0.119 0.000 0.919 181 D HN 0.266 nan 8.370 nan 0.000 0.526 182 T N -2.842 111.563 114.554 -0.249 0.000 3.129 182 T HA 0.081 4.429 4.350 -0.003 0.000 0.251 182 T C 0.243 174.803 174.700 -0.233 0.000 1.117 182 T CA -0.117 61.567 62.100 -0.694 0.000 1.034 182 T CB -0.373 68.094 68.868 -0.669 0.000 0.968 182 T HN -0.062 nan 8.240 nan 0.000 0.526 183 Y N 2.122 122.421 120.300 -0.001 0.000 2.487 183 Y HA 0.590 5.138 4.550 -0.003 0.000 0.337 183 Y C 0.758 176.781 175.900 0.205 0.000 1.076 183 Y CA -1.303 56.873 58.100 0.126 0.000 1.115 183 Y CB 1.847 40.433 38.460 0.210 0.000 1.235 183 Y HN 0.185 nan 8.280 nan 0.000 0.468 184 S N -0.936 114.973 115.700 0.350 0.000 2.687 184 S HA 0.258 4.726 4.470 -0.003 0.000 0.283 184 S C 0.726 175.519 174.600 0.321 0.000 1.170 184 S CA -0.413 57.981 58.200 0.325 0.000 1.008 184 S CB 1.433 64.791 63.200 0.263 0.000 1.026 184 S HN 0.695 nan 8.310 nan 0.000 0.541 185 T N 1.396 116.173 114.554 0.372 0.000 2.652 185 T HA -0.144 4.203 4.350 -0.003 0.000 0.267 185 T C 1.715 176.487 174.700 0.120 0.000 1.039 185 T CA 1.877 64.210 62.100 0.388 0.000 1.153 185 T CB -0.473 68.748 68.868 0.589 0.000 0.863 185 T HN 0.770 nan 8.240 nan 0.000 0.428 186 K N 0.922 121.316 120.400 -0.009 0.000 2.057 186 K HA -0.160 4.158 4.320 -0.003 0.000 0.207 186 K C 2.376 178.866 176.600 -0.183 0.000 1.049 186 K CA 1.618 57.659 56.287 -0.411 0.000 0.931 186 K CB -0.110 32.041 32.500 -0.583 0.000 0.714 186 K HN 0.443 nan 8.250 nan 0.000 0.440 187 E N -0.505 119.681 120.200 -0.023 0.000 2.085 187 E HA -0.264 4.084 4.350 -0.003 0.000 0.194 187 E C 1.917 178.539 176.600 0.036 0.000 0.994 187 E CA 1.362 57.788 56.400 0.045 0.000 0.801 187 E CB -0.264 29.526 29.700 0.149 0.000 0.743 187 E HN 0.474 nan 8.360 nan 0.000 0.453 188 Y N 1.176 121.389 120.300 -0.144 0.000 2.114 188 Y HA -0.190 4.358 4.550 -0.003 0.000 0.284 188 Y C 2.010 177.672 175.900 -0.398 0.000 1.143 188 Y CA 1.759 59.597 58.100 -0.437 0.000 1.135 188 Y CB -0.335 37.410 38.460 -1.192 0.000 0.980 188 Y HN 0.012 nan 8.280 nan 0.000 0.499 189 L N -0.210 120.802 121.223 -0.352 0.000 2.043 189 L HA -0.283 4.055 4.340 -0.003 0.000 0.212 189 L C 2.390 179.072 176.870 -0.312 0.000 1.075 189 L CA 1.794 56.453 54.840 -0.303 0.000 0.752 189 L CB -0.588 41.393 42.059 -0.130 0.000 0.891 189 L HN 0.348 nan 8.230 nan 0.000 0.432 190 I N -0.755 119.666 120.570 -0.248 0.000 2.296 190 I HA -0.204 3.964 4.170 -0.003 0.000 0.242 190 I C 2.508 178.517 176.117 -0.181 0.000 1.087 190 I CA 1.084 62.276 61.300 -0.179 0.000 1.393 190 I CB -0.187 37.737 38.000 -0.127 0.000 1.093 190 I HN 0.136 nan 8.210 nan 0.000 0.421 191 K N 0.367 120.666 120.400 -0.168 0.000 2.057 191 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 191 K C 1.906 178.386 176.600 -0.200 0.000 1.050 191 K CA 1.079 57.298 56.287 -0.114 0.000 0.935 191 K CB 0.080 32.594 32.500 0.024 0.000 0.715 191 K HN 0.226 nan 8.250 nan 0.000 0.439 192 E N -0.638 119.292 120.200 -0.450 0.000 2.244 192 E HA 0.025 4.373 4.350 -0.003 0.000 0.196 192 E C 2.109 178.373 176.600 -0.561 0.000 0.939 192 E CA 0.625 56.695 56.400 -0.549 0.000 0.884 192 E CB -0.065 29.117 29.700 -0.863 0.000 0.850 192 E HN 0.341 nan 8.360 nan 0.000 0.481 193 G N 1.088 109.453 108.800 -0.725 0.000 2.448 193 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.218 193 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.218 193 G C 0.236 174.999 174.900 -0.228 0.000 1.135 193 G CA 0.716 45.565 45.100 -0.418 0.000 0.784 193 G HN 0.144 nan 8.290 nan 0.000 0.543 194 D N -1.082 119.185 120.400 -0.221 0.000 2.945 194 D HA -0.135 4.503 4.640 -0.003 0.000 0.225 194 D C 0.553 176.795 176.300 -0.097 0.000 1.158 194 D CA 0.323 54.244 54.000 -0.133 0.000 0.805 194 D CB -1.423 39.313 40.800 -0.106 0.000 1.098 194 D HN 0.310 nan 8.370 nan 0.000 0.426 195 L N 0.243 121.402 121.223 -0.106 0.000 2.452 195 L HA 0.182 4.520 4.340 -0.003 0.000 0.267 195 L C 1.441 178.283 176.870 -0.046 0.000 1.188 195 L CA -0.085 54.717 54.840 -0.064 0.000 0.821 195 L CB 0.673 42.700 42.059 -0.054 0.000 1.102 195 L HN 0.137 nan 8.230 nan 0.000 0.470 196 S N 1.286 116.973 115.700 -0.022 0.000 2.603 196 S HA 0.217 4.685 4.470 -0.003 0.000 0.268 196 S C -1.905 172.696 174.600 0.002 0.000 1.317 196 S CA -1.128 57.067 58.200 -0.008 0.000 1.012 196 S CB 1.094 64.298 63.200 0.007 0.000 0.926 196 S HN 0.405 nan 8.310 nan 0.000 0.539 197 P HA 0.003 nan 4.420 nan 0.000 0.218 197 P C 1.671 179.009 177.300 0.063 0.000 1.148 197 P CA 1.581 64.695 63.100 0.023 0.000 0.822 197 P CB -0.416 31.298 31.700 0.024 0.000 0.784 198 G N -0.009 108.836 108.800 0.075 0.000 2.402 198 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.216 198 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.216 198 G C 1.635 176.594 174.900 0.098 0.000 1.162 198 G CA 0.856 46.038 45.100 0.137 0.000 0.777 198 G HN 0.310 nan 8.290 nan 0.000 0.539 199 A N 0.131 122.974 122.820 0.039 0.000 1.930 199 A HA 0.104 4.422 4.320 -0.003 0.000 0.217 199 A C 2.574 180.163 177.584 0.008 0.000 1.175 199 A CA 1.731 53.765 52.037 -0.005 0.000 0.627 199 A CB -0.539 18.462 19.000 0.003 0.000 0.815 199 A HN 0.248 nan 8.150 nan 0.000 0.443 200 V N 0.492 120.433 119.914 0.044 0.000 2.427 200 V HA -0.213 3.905 4.120 -0.003 0.000 0.248 200 V C 2.098 178.307 176.094 0.192 0.000 1.051 200 V CA 2.216 64.576 62.300 0.100 0.000 1.048 200 V CB -0.748 31.075 31.823 -0.001 0.000 0.666 200 V HN 0.468 nan 8.190 nan 0.000 0.456 201 D N -0.637 119.849 120.400 0.144 0.000 2.144 201 D HA -0.165 4.473 4.640 -0.003 0.000 0.200 201 D C 2.050 178.363 176.300 0.022 0.000 0.978 201 D CA 1.277 55.394 54.000 0.195 0.000 0.833 201 D CB -0.189 40.790 40.800 0.297 0.000 0.961 201 D HN 0.343 nan 8.370 nan 0.000 0.470 202 M N 0.008 119.396 119.600 -0.353 0.000 2.099 202 M HA -0.118 4.360 4.480 -0.003 0.000 0.262 202 M C 2.024 178.150 176.300 -0.290 0.000 1.067 202 M CA 1.187 55.964 55.300 -0.872 0.000 1.124 202 M CB 0.016 32.027 32.600 -0.981 0.000 1.353 202 M HN -0.056 nan 8.290 nan 0.000 0.410 203 I N -0.188 120.339 120.570 -0.072 0.000 2.226 203 I HA -0.215 3.953 4.170 -0.003 0.000 0.245 203 I C 2.504 178.640 176.117 0.032 0.000 1.100 203 I CA 1.437 62.772 61.300 0.059 0.000 1.374 203 I CB -0.984 37.157 38.000 0.235 0.000 1.057 203 I HN 0.445 nan 8.210 nan 0.000 0.413 204 G N 0.449 109.282 108.800 0.056 0.000 2.421 204 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.216 204 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.216 204 G C 1.234 176.098 174.900 -0.059 0.000 1.171 204 G CA 0.995 45.994 45.100 -0.169 0.000 0.775 204 G HN 0.277 nan 8.290 nan 0.000 0.543 205 D N 0.515 120.933 120.400 0.030 0.000 2.084 205 D HA -0.047 4.591 4.640 -0.003 0.000 0.196 205 D C 2.654 179.032 176.300 0.131 0.000 0.985 205 D CA 0.694 54.743 54.000 0.081 0.000 0.826 205 D CB -0.327 40.572 40.800 0.165 0.000 0.978 205 D HN 0.324 nan 8.370 nan 0.000 0.456 206 L N -0.243 121.048 121.223 0.113 0.000 2.270 206 L HA 0.095 4.433 4.340 -0.003 0.000 0.210 206 L C 1.790 178.784 176.870 0.207 0.000 1.104 206 L CA 0.410 55.378 54.840 0.214 0.000 0.804 206 L CB -0.042 42.110 42.059 0.155 0.000 0.937 206 L HN -0.030 nan 8.230 nan 0.000 0.450 207 L N -0.463 120.804 121.223 0.073 0.000 2.700 207 L HA 0.158 4.496 4.340 -0.003 0.000 0.234 207 L C 0.385 177.170 176.870 -0.142 0.000 1.156 207 L CA -0.005 54.809 54.840 -0.043 0.000 0.946 207 L CB -0.424 41.573 42.059 -0.104 0.000 1.216 207 L HN 0.413 nan 8.230 nan 0.000 0.493 208 N N 0.967 119.659 118.700 -0.013 0.000 2.754 208 N HA -0.191 4.547 4.740 -0.003 0.000 0.248 208 N C 0.838 176.209 175.510 -0.233 0.000 1.093 208 N CA 0.228 53.216 53.050 -0.104 0.000 0.699 208 N CB -0.002 38.207 38.487 -0.463 0.000 1.016 208 N HN 0.339 nan 8.380 nan 0.000 0.552 209 E N -0.175 119.861 120.200 -0.273 0.000 2.431 209 E HA -0.039 4.309 4.350 -0.003 0.000 0.200 209 E C 1.092 177.239 176.600 -0.756 0.000 0.995 209 E CA 0.240 56.376 56.400 -0.440 0.000 0.915 209 E CB 0.002 29.474 29.700 -0.381 0.000 0.930 209 E HN 0.513 nan 8.360 nan 0.000 0.496 210 D N 0.903 120.950 120.400 -0.589 0.000 2.126 210 D HA -0.146 4.492 4.640 -0.003 0.000 0.190 210 D C 1.629 177.799 176.300 -0.217 0.000 1.001 210 D CA 1.736 55.465 54.000 -0.453 0.000 0.841 210 D CB 0.169 40.896 40.800 -0.121 0.000 0.949 210 D HN -0.093 nan 8.370 nan 0.000 0.446 211 S N -1.342 114.274 115.700 -0.140 0.000 2.515 211 S HA 0.081 4.549 4.470 -0.003 0.000 0.231 211 S C 1.518 176.005 174.600 -0.188 0.000 0.987 211 S CA 0.752 58.918 58.200 -0.056 0.000 0.936 211 S CB 0.468 63.659 63.200 -0.014 0.000 0.766 211 S HN 0.430 nan 8.310 nan 0.000 0.528 212 G N -1.050 107.591 108.800 -0.265 0.000 3.651 212 G HA2 0.155 4.113 3.960 -0.003 0.000 0.279 212 G HA3 0.155 4.113 3.960 -0.003 0.000 0.279 212 G C 0.428 175.229 174.900 -0.165 0.000 1.024 212 G CA -0.251 44.662 45.100 -0.312 0.000 0.813 212 G HN 0.333 nan 8.290 nan 0.000 0.518 213 Y N 0.818 121.043 120.300 -0.125 0.000 2.497 213 Y HA -0.076 4.472 4.550 -0.003 0.000 0.292 213 Y C 2.070 178.029 175.900 0.098 0.000 1.137 213 Y CA -0.038 58.083 58.100 0.035 0.000 1.285 213 Y CB -0.158 38.366 38.460 0.107 0.000 0.991 213 Y HN 0.616 nan 8.280 nan 0.000 0.556 214 Y N -1.828 118.637 120.300 0.275 0.000 2.458 214 Y HA 0.405 4.953 4.550 -0.004 0.000 0.256 214 Y C 0.707 176.715 175.900 0.180 0.000 1.159 214 Y CA -1.085 57.130 58.100 0.192 0.000 1.261 214 Y CB -1.202 37.337 38.460 0.132 0.000 1.119 214 Y HN -0.168 nan 8.280 nan 0.000 0.524 215 V N -1.167 118.785 119.914 0.063 0.000 3.295 215 V HA 0.395 4.513 4.120 -0.003 0.000 0.308 215 V C 0.774 177.042 176.094 0.290 0.000 1.068 215 V CA -0.876 61.529 62.300 0.175 0.000 1.062 215 V CB 1.104 32.985 31.823 0.096 0.000 1.162 215 V HN 0.268 nan 8.190 nan 0.000 0.456 216 S N 0.487 116.397 115.700 0.351 0.000 2.563 216 S HA 0.022 4.490 4.470 -0.003 0.000 0.294 216 S C 0.520 175.382 174.600 0.436 0.000 1.279 216 S CA -0.084 58.370 58.200 0.423 0.000 1.069 216 S CB -0.589 62.950 63.200 0.566 0.000 0.828 216 S HN 0.863 nan 8.310 nan 0.000 0.497 217 F N 6.228 126.331 119.950 0.256 0.000 2.307 217 F HA -0.071 4.454 4.527 -0.003 0.000 0.301 217 F C 1.537 177.415 175.800 0.130 0.000 1.076 217 F CA 1.023 59.132 58.000 0.181 0.000 1.383 217 F CB -0.287 38.796 39.000 0.139 0.000 1.055 217 F HN 0.654 nan 8.300 nan 0.000 0.526 218 I N 0.235 120.857 120.570 0.088 0.000 2.286 218 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 218 I C 2.286 178.345 176.117 -0.095 0.000 1.115 218 I CA 1.124 62.340 61.300 -0.140 0.000 1.392 218 I CB -1.292 36.513 38.000 -0.324 0.000 1.065 218 I HN 0.158 nan 8.210 nan 0.000 0.418 219 E N 0.327 120.655 120.200 0.213 0.000 2.077 219 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 219 E C 2.326 179.037 176.600 0.185 0.000 0.989 219 E CA 1.414 57.990 56.400 0.293 0.000 0.800 219 E CB -0.280 29.623 29.700 0.339 0.000 0.746 219 E HN 0.356 nan 8.360 nan 0.000 0.452 220 S N 0.488 116.228 115.700 0.067 0.000 2.356 220 S HA -0.099 4.369 4.470 -0.003 0.000 0.223 220 S C 2.145 176.680 174.600 -0.109 0.000 1.032 220 S CA 0.774 58.995 58.200 0.036 0.000 1.005 220 S CB -0.181 63.158 63.200 0.232 0.000 0.867 220 S HN 0.155 nan 8.310 nan 0.000 0.449 221 L N 0.756 121.730 121.223 -0.416 0.000 2.017 221 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 221 L C 2.679 179.090 176.870 -0.766 0.000 1.073 221 L CA 1.525 56.044 54.840 -0.535 0.000 0.745 221 L CB -0.493 41.211 42.059 -0.591 0.000 0.894 221 L HN 0.295 nan 8.230 nan 0.000 0.432 222 K N -1.115 118.806 120.400 -0.799 0.000 2.147 222 K HA -0.150 4.168 4.320 -0.003 0.000 0.205 222 K C 2.068 178.392 176.600 -0.460 0.000 1.049 222 K CA 0.985 56.757 56.287 -0.859 0.000 0.936 222 K CB -0.146 32.039 32.500 -0.525 0.000 0.722 222 K HN 0.416 nan 8.250 nan 0.000 0.446 223 H N -0.072 118.897 119.070 -0.168 0.000 2.470 223 H HA -0.070 4.484 4.556 -0.003 0.000 0.289 223 H C 1.598 176.949 175.328 0.039 0.000 1.033 223 H CA 1.346 57.421 56.048 0.045 0.000 1.331 223 H CB 0.208 29.955 29.762 -0.025 0.000 1.414 223 H HN 0.324 nan 8.280 nan 0.000 0.545 224 D N 0.838 121.246 120.400 0.014 0.000 2.144 224 D HA -0.154 4.484 4.640 -0.003 0.000 0.200 224 D C 1.874 178.282 176.300 0.180 0.000 0.978 224 D CA 1.148 55.171 54.000 0.039 0.000 0.833 224 D CB -0.043 40.781 40.800 0.041 0.000 0.961 224 D HN 0.210 nan 8.370 nan 0.000 0.470 225 D N -0.813 119.582 120.400 -0.008 0.000 2.182 225 D HA -0.147 4.491 4.640 -0.003 0.000 0.201 225 D C 1.880 178.223 176.300 0.073 0.000 0.986 225 D CA 1.167 55.156 54.000 -0.019 0.000 0.847 225 D CB -0.032 40.589 40.800 -0.297 0.000 0.942 225 D HN 0.395 nan 8.370 nan 0.000 0.467 226 I N -1.231 119.359 120.570 0.033 0.000 2.499 226 I HA -0.071 4.097 4.170 -0.003 0.000 0.243 226 I C 1.553 177.745 176.117 0.125 0.000 1.085 226 I CA 0.199 61.469 61.300 -0.050 0.000 1.422 226 I CB -0.206 37.633 38.000 -0.268 0.000 1.165 226 I HN -0.049 nan 8.210 nan 0.000 0.440 227 F N 1.227 121.244 119.950 0.112 0.000 2.234 227 F HA -0.084 4.441 4.527 -0.004 0.000 0.299 227 F C 2.498 178.308 175.800 0.017 0.000 1.087 227 F CA 1.251 59.328 58.000 0.128 0.000 1.340 227 F CB -0.614 38.420 39.000 0.057 0.000 1.031 227 F HN -0.001 nan 8.300 nan 0.000 0.500 228 A N -2.037 120.847 122.820 0.107 0.000 2.072 228 A HA -0.027 4.291 4.320 -0.003 0.000 0.216 228 A C 1.153 178.392 177.584 -0.575 0.000 1.156 228 A CA 0.919 52.803 52.037 -0.255 0.000 0.701 228 A CB -0.684 18.081 19.000 -0.392 0.000 0.816 228 A HN 0.450 nan 8.150 nan 0.000 0.458 229 Y N -1.176 119.143 120.300 0.032 0.000 2.426 229 Y HA 0.301 4.849 4.550 -0.003 0.000 0.249 229 Y C 0.526 176.398 175.900 -0.047 0.000 1.103 229 Y CA -0.531 57.566 58.100 -0.005 0.000 1.256 229 Y CB 0.434 38.882 38.460 -0.021 0.000 1.208 229 Y HN 0.231 nan 8.280 nan 0.000 0.519 230 E N 1.630 121.848 120.200 0.030 0.000 2.194 230 E HA 0.198 4.546 4.350 -0.003 0.000 0.284 230 E C 0.308 176.909 176.600 0.002 0.000 1.035 230 E CA 0.059 56.391 56.400 -0.114 0.000 0.836 230 E CB 0.793 30.229 29.700 -0.440 0.000 1.070 230 E HN 0.177 nan 8.360 nan 0.000 0.401 231 K N 3.003 123.386 120.400 -0.027 0.000 2.356 231 K HA 0.116 4.434 4.320 -0.003 0.000 0.195 231 K C 0.249 176.890 176.600 0.069 0.000 1.037 231 K CA 0.069 56.378 56.287 0.038 0.000 1.014 231 K CB 0.399 32.907 32.500 0.014 0.000 0.815 231 K HN 0.128 nan 8.250 nan 0.000 0.507 232 R N 0.527 121.010 120.500 -0.029 0.000 2.532 232 R HA 0.335 4.673 4.340 -0.003 0.000 0.297 232 R C -1.777 174.437 176.300 -0.143 0.000 0.984 232 R CA -0.439 55.663 56.100 0.004 0.000 0.884 232 R CB 0.450 30.728 30.300 -0.036 0.000 1.182 232 R HN -0.232 nan 8.270 nan 0.000 0.442 233 F N 1.651 121.597 119.950 -0.006 0.000 2.561 233 F HA 0.565 5.090 4.527 -0.003 0.000 0.321 233 F C -0.101 175.757 175.800 0.097 0.000 1.065 233 F CA -0.414 57.584 58.000 -0.003 0.000 0.934 233 F CB 2.383 41.388 39.000 0.008 0.000 1.215 233 F HN 0.380 nan 8.300 nan 0.000 0.471 234 D N 0.473 121.020 120.400 0.245 0.000 2.581 234 D HA 0.290 4.928 4.640 -0.003 0.000 0.232 234 D C -1.242 175.191 176.300 0.222 0.000 1.143 234 D CA -0.524 53.615 54.000 0.230 0.000 0.881 234 D CB 2.854 43.732 40.800 0.131 0.000 1.500 234 D HN 0.667 nan 8.370 nan 0.000 0.458 235 E N 0.225 120.579 120.200 0.256 0.000 2.263 235 E HA 0.587 4.935 4.350 -0.003 0.000 0.264 235 E C -0.548 176.149 176.600 0.162 0.000 0.923 235 E CA -0.833 55.704 56.400 0.229 0.000 0.802 235 E CB 1.917 31.837 29.700 0.366 0.000 1.228 235 E HN 0.286 nan 8.360 nan 0.000 0.417 236 I N 2.208 122.847 120.570 0.114 0.000 2.416 236 I HA 0.070 4.238 4.170 -0.003 0.000 0.288 236 I C -0.028 176.115 176.117 0.044 0.000 1.051 236 I CA -0.930 60.413 61.300 0.071 0.000 1.375 236 I CB 1.306 39.332 38.000 0.043 0.000 1.407 236 I HN 0.388 nan 8.210 nan 0.000 0.516 237 V N 6.978 126.923 119.914 0.052 0.000 2.617 237 V HA -0.084 4.034 4.120 -0.003 0.000 0.304 237 V C 0.594 176.679 176.094 -0.015 0.000 1.040 237 V CA 0.729 63.055 62.300 0.044 0.000 1.149 237 V CB 0.210 32.071 31.823 0.063 0.000 0.914 237 V HN 0.933 nan 8.190 nan 0.000 0.487 238 D N 2.213 122.602 120.400 -0.019 0.000 3.077 238 D HA -0.129 4.509 4.640 -0.003 0.000 0.212 238 D C 0.440 176.351 176.300 -0.648 0.000 1.125 238 D CA 1.656 55.572 54.000 -0.140 0.000 0.970 238 D CB -1.339 39.442 40.800 -0.031 0.000 1.110 238 D HN 1.605 nan 8.370 nan 0.000 0.419 239 G N -0.596 107.756 108.800 -0.747 0.000 2.841 239 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.684 239 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.684 239 G C 0.699 175.453 174.900 -0.243 0.000 1.273 239 G CA -0.027 44.646 45.100 -0.711 0.000 0.811 239 G HN -0.048 nan 8.290 nan 0.000 0.631 240 M N 1.423 120.958 119.600 -0.109 0.000 2.279 240 M HA -0.042 4.436 4.480 -0.003 0.000 0.264 240 M C 2.219 178.500 176.300 -0.033 0.000 1.062 240 M CA 2.146 57.432 55.300 -0.023 0.000 1.099 240 M CB -0.922 31.695 32.600 0.027 0.000 1.394 240 M HN 0.832 nan 8.290 nan 0.000 0.426 241 D N -0.219 120.146 120.400 -0.058 0.000 2.378 241 D HA -0.126 4.512 4.640 -0.003 0.000 0.227 241 D C 1.456 177.718 176.300 -0.063 0.000 1.012 241 D CA 0.648 54.619 54.000 -0.049 0.000 0.905 241 D CB -0.323 40.446 40.800 -0.050 0.000 0.895 241 D HN 0.129 nan 8.370 nan 0.000 0.532 242 K N 0.015 120.370 120.400 -0.074 0.000 2.147 242 K HA -0.078 4.240 4.320 -0.003 0.000 0.205 242 K C 1.933 178.500 176.600 -0.055 0.000 1.049 242 K CA 0.349 56.597 56.287 -0.064 0.000 0.936 242 K CB -0.436 32.031 32.500 -0.055 0.000 0.722 242 K HN 0.274 nan 8.250 nan 0.000 0.446 243 L N 2.227 123.434 121.223 -0.026 0.000 1.988 243 L HA -0.079 4.259 4.340 -0.003 0.000 0.207 243 L C -1.095 175.713 176.870 -0.103 0.000 1.071 243 L CA 1.907 56.741 54.840 -0.011 0.000 0.744 243 L CB -1.439 40.649 42.059 0.049 0.000 0.893 243 L HN 0.035 nan 8.230 nan 0.000 0.433 244 P HA -0.118 nan 4.420 nan 0.000 0.218 244 P C 1.453 178.727 177.300 -0.042 0.000 1.149 244 P CA 1.712 64.773 63.100 -0.065 0.000 0.817 244 P CB -0.227 31.456 31.700 -0.029 0.000 0.785 245 T N 0.330 114.861 114.554 -0.038 0.000 2.708 245 T HA -0.083 4.265 4.350 -0.003 0.000 0.266 245 T C 2.097 176.776 174.700 -0.035 0.000 1.037 245 T CA 1.795 63.917 62.100 0.038 0.000 1.146 245 T CB -0.801 68.066 68.868 -0.001 0.000 0.865 245 T HN 0.090 nan 8.240 nan 0.000 0.435 246 A N 1.217 123.893 122.820 -0.240 0.000 1.902 246 A HA -0.033 4.285 4.320 -0.003 0.000 0.217 246 A C 2.323 179.444 177.584 -0.772 0.000 1.181 246 A CA 1.715 53.454 52.037 -0.498 0.000 0.623 246 A CB -0.715 17.889 19.000 -0.659 0.000 0.818 246 A HN 0.487 nan 8.150 nan 0.000 0.443 247 M N -1.751 117.349 119.600 -0.832 0.000 2.117 247 M HA -0.151 4.327 4.480 -0.003 0.000 0.262 247 M C 2.155 178.401 176.300 -0.090 0.000 1.065 247 M CA 2.233 57.200 55.300 -0.554 0.000 1.114 247 M CB -0.318 32.077 32.600 -0.341 0.000 1.361 247 M HN 0.620 nan 8.290 nan 0.000 0.408 248 Y N 0.877 121.099 120.300 -0.131 0.000 2.145 248 Y HA -0.214 4.334 4.550 -0.003 0.000 0.286 248 Y C 2.103 178.005 175.900 0.004 0.000 1.145 248 Y CA 1.816 59.906 58.100 -0.016 0.000 1.148 248 Y CB -0.610 37.875 38.460 0.041 0.000 0.981 248 Y HN 0.151 nan 8.280 nan 0.000 0.507 249 R N 0.041 120.242 120.500 -0.499 0.000 2.159 249 R HA -0.189 4.149 4.340 -0.003 0.000 0.237 249 R C 1.740 177.858 176.300 -0.303 0.000 1.131 249 R CA 1.595 57.360 56.100 -0.559 0.000 0.982 249 R CB -0.535 29.601 30.300 -0.275 0.000 0.868 249 R HN 0.416 nan 8.270 nan 0.000 0.453 250 D N 0.679 120.995 120.400 -0.140 0.000 2.264 250 D HA -0.083 4.555 4.640 -0.003 0.000 0.208 250 D C 1.212 177.497 176.300 -0.025 0.000 0.966 250 D CA 0.811 54.820 54.000 0.014 0.000 0.864 250 D CB 0.238 41.200 40.800 0.271 0.000 0.933 250 D HN 0.409 nan 8.370 nan 0.000 0.499 251 I N -2.832 117.697 120.570 -0.067 0.000 3.621 251 I HA 0.267 4.435 4.170 -0.003 0.000 0.325 251 I C 1.337 177.392 176.117 -0.103 0.000 1.554 251 I CA -0.500 60.767 61.300 -0.054 0.000 1.053 251 I CB 0.119 38.126 38.000 0.013 0.000 1.302 251 I HN -0.175 nan 8.210 nan 0.000 0.518 252 Q N 2.957 122.598 119.800 -0.266 0.000 2.082 252 Q HA -0.287 4.051 4.340 -0.003 0.000 0.211 252 Q C 1.718 177.673 176.000 -0.075 0.000 1.002 252 Q CA 3.052 58.640 55.803 -0.358 0.000 0.868 252 Q CB -0.059 28.422 28.738 -0.428 0.000 0.931 252 Q HN 0.823 nan 8.270 nan 0.000 0.414 253 D N -0.552 119.813 120.400 -0.058 0.000 2.309 253 D HA -0.179 4.459 4.640 -0.003 0.000 0.212 253 D C 0.761 177.079 176.300 0.030 0.000 0.968 253 D CA 1.077 55.066 54.000 -0.017 0.000 0.882 253 D CB -0.097 40.689 40.800 -0.023 0.000 0.918 253 D HN 0.364 nan 8.370 nan 0.000 0.503 254 K N 0.097 120.524 120.400 0.045 0.000 2.358 254 K HA 0.202 4.520 4.320 -0.003 0.000 0.197 254 K C -0.019 176.656 176.600 0.125 0.000 1.025 254 K CA -0.125 56.218 56.287 0.093 0.000 1.104 254 K CB 1.698 34.222 32.500 0.039 0.000 0.855 254 K HN -0.018 nan 8.250 nan 0.000 0.531 255 V N 2.276 122.258 119.914 0.114 0.000 2.398 255 V HA 0.188 4.306 4.120 -0.003 0.000 0.286 255 V C -0.400 175.659 176.094 -0.059 0.000 1.026 255 V CA -0.816 61.471 62.300 -0.022 0.000 0.868 255 V CB 1.024 32.793 31.823 -0.089 0.000 0.982 255 V HN 0.242 nan 8.190 nan 0.000 0.443 256 H N 4.538 123.339 119.070 -0.448 0.000 2.511 256 H HA 0.486 5.040 4.556 -0.003 0.000 0.328 256 H C -0.976 174.062 175.328 -0.484 0.000 1.044 256 H CA -0.530 55.294 56.048 -0.374 0.000 1.212 256 H CB 1.494 31.095 29.762 -0.269 0.000 1.428 256 H HN 0.478 nan 8.280 nan 0.000 0.483 257 F N 0.697 120.657 119.950 0.016 0.000 2.380 257 F HA 0.110 4.636 4.527 -0.003 0.000 0.319 257 F C 1.056 176.842 175.800 -0.024 0.000 1.113 257 F CA -0.717 57.253 58.000 -0.051 0.000 1.056 257 F CB 0.598 39.548 39.000 -0.082 0.000 1.289 257 F HN 0.644 nan 8.300 nan 0.000 0.515 258 N N -0.485 118.324 118.700 0.181 0.000 2.721 258 N HA -0.180 4.558 4.740 -0.003 0.000 0.249 258 N C -1.059 174.518 175.510 0.111 0.000 1.072 258 N CA 0.459 53.580 53.050 0.118 0.000 0.710 258 N CB -0.942 37.619 38.487 0.123 0.000 0.993 258 N HN 0.625 nan 8.380 nan 0.000 0.547 259 A N 0.794 123.640 122.820 0.043 0.000 2.536 259 A HA 0.409 4.727 4.320 -0.003 0.000 0.329 259 A C -0.107 177.473 177.584 -0.006 0.000 1.321 259 A CA -0.413 51.644 52.037 0.032 0.000 0.804 259 A CB 0.758 19.582 19.000 -0.293 0.000 1.126 259 A HN 0.301 nan 8.150 nan 0.000 0.480 260 Q N 2.636 122.496 119.800 0.100 0.000 2.349 260 Q HA 0.463 4.801 4.340 -0.003 0.000 0.254 260 Q C -0.800 175.266 176.000 0.109 0.000 0.980 260 Q CA -0.359 55.487 55.803 0.072 0.000 0.924 260 Q CB 0.942 29.748 28.738 0.113 0.000 1.209 260 Q HN 0.496 nan 8.270 nan 0.000 0.445 261 V N 6.889 126.835 119.914 0.054 0.000 2.585 261 V HA -0.039 4.079 4.120 -0.003 0.000 0.296 261 V C 1.103 177.208 176.094 0.019 0.000 1.035 261 V CA 0.741 63.072 62.300 0.052 0.000 1.084 261 V CB 0.444 32.255 31.823 -0.021 0.000 0.953 261 V HN 0.863 nan 8.190 nan 0.000 0.483 262 I N 0.781 121.352 120.570 0.001 0.000 4.456 262 I HA 0.463 4.631 4.170 -0.003 0.000 0.329 262 I C 0.456 176.518 176.117 -0.092 0.000 1.313 262 I CA 0.030 61.314 61.300 -0.027 0.000 1.205 262 I CB 0.316 38.315 38.000 -0.002 0.000 1.179 262 I HN 0.401 nan 8.210 nan 0.000 0.419 263 K N 2.021 122.347 120.400 -0.124 0.000 2.525 263 K HA 0.702 5.019 4.320 -0.003 0.000 0.254 263 K C -1.414 175.050 176.600 -0.227 0.000 0.934 263 K CA -0.487 55.693 56.287 -0.178 0.000 0.802 263 K CB 3.350 35.790 32.500 -0.099 0.000 1.295 263 K HN 0.029 nan 8.250 nan 0.000 0.433 264 I N 2.745 123.111 120.570 -0.340 0.000 2.512 264 I HA 0.233 4.401 4.170 -0.003 0.000 0.287 264 I C -0.953 175.096 176.117 -0.113 0.000 1.069 264 I CA -0.613 60.527 61.300 -0.267 0.000 1.056 264 I CB 2.169 39.909 38.000 -0.433 0.000 1.229 264 I HN 0.472 nan 8.210 nan 0.000 0.429 265 Q N 5.877 125.656 119.800 -0.036 0.000 2.433 265 Q HA 0.662 5.000 4.340 -0.003 0.000 0.279 265 Q C -1.250 174.767 176.000 0.027 0.000 1.105 265 Q CA -0.943 54.870 55.803 0.017 0.000 0.815 265 Q CB 3.243 31.981 28.738 0.001 0.000 1.403 265 Q HN 0.613 nan 8.270 nan 0.000 0.435 266 Q N 0.531 120.357 119.800 0.043 0.000 2.482 266 Q HA 0.611 4.949 4.340 -0.003 0.000 0.286 266 Q C -1.576 174.438 176.000 0.023 0.000 1.007 266 Q CA -0.918 54.902 55.803 0.028 0.000 0.801 266 Q CB 1.694 30.461 28.738 0.047 0.000 1.455 266 Q HN 0.693 nan 8.270 nan 0.000 0.398 267 N N -0.300 118.404 118.700 0.007 0.000 3.229 267 N HA 0.327 5.065 4.740 -0.003 0.000 0.315 267 N C -0.579 174.930 175.510 -0.001 0.000 1.520 267 N CA -0.603 52.451 53.050 0.007 0.000 0.769 267 N CB 0.342 38.830 38.487 0.002 0.000 1.766 267 N HN 0.494 nan 8.380 nan 0.000 0.618 268 D N -0.884 119.517 120.400 0.002 0.000 2.263 268 D HA -0.099 4.539 4.640 -0.003 0.000 0.208 268 D C 0.994 177.284 176.300 -0.017 0.000 0.971 268 D CA 1.326 55.327 54.000 0.001 0.000 0.867 268 D CB 0.085 40.890 40.800 0.009 0.000 0.929 268 D HN 0.434 nan 8.370 nan 0.000 0.492 269 Q N -0.417 119.367 119.800 -0.027 0.000 2.387 269 Q HA 0.147 4.485 4.340 -0.003 0.000 0.208 269 Q C 0.647 176.596 176.000 -0.085 0.000 0.935 269 Q CA 0.714 56.489 55.803 -0.046 0.000 0.891 269 Q CB 0.914 29.637 28.738 -0.025 0.000 1.007 269 Q HN 0.143 nan 8.270 nan 0.000 0.548 270 K N 0.493 120.851 120.400 -0.070 0.000 2.439 270 K HA 0.566 4.884 4.320 -0.003 0.000 0.260 270 K C -0.538 176.020 176.600 -0.069 0.000 1.032 270 K CA -0.756 55.478 56.287 -0.089 0.000 0.882 270 K CB 2.373 34.841 32.500 -0.053 0.000 1.420 270 K HN -0.021 nan 8.250 nan 0.000 0.455 271 V N -2.106 117.762 119.914 -0.077 0.000 2.769 271 V HA 0.735 4.853 4.120 -0.003 0.000 0.312 271 V C -0.568 175.497 176.094 -0.048 0.000 1.061 271 V CA -0.460 61.812 62.300 -0.048 0.000 0.931 271 V CB 1.833 33.630 31.823 -0.043 0.000 1.010 271 V HN 0.678 nan 8.190 nan 0.000 0.433 272 T N 3.366 117.899 114.554 -0.034 0.000 2.809 272 T HA 0.626 4.974 4.350 -0.003 0.000 0.284 272 T C -0.556 174.121 174.700 -0.039 0.000 0.992 272 T CA -0.344 61.737 62.100 -0.031 0.000 0.957 272 T CB 1.390 70.245 68.868 -0.022 0.000 0.942 272 T HN 0.735 nan 8.240 nan 0.000 0.439 273 V N 4.200 124.096 119.914 -0.029 0.000 2.384 273 V HA 0.488 4.606 4.120 -0.003 0.000 0.287 273 V C -0.079 176.037 176.094 0.038 0.000 1.020 273 V CA -0.758 61.530 62.300 -0.020 0.000 0.850 273 V CB 1.660 33.467 31.823 -0.027 0.000 0.987 273 V HN 0.680 nan 8.190 nan 0.000 0.436 274 V N 6.411 126.329 119.914 0.007 0.000 2.435 274 V HA 0.590 4.708 4.120 -0.003 0.000 0.290 274 V C -0.652 175.479 176.094 0.063 0.000 1.030 274 V CA -0.586 61.707 62.300 -0.012 0.000 0.881 274 V CB 1.308 33.094 31.823 -0.061 0.000 0.983 274 V HN 0.888 nan 8.190 nan 0.000 0.445 275 Y N 1.452 121.727 120.300 -0.042 0.000 2.581 275 Y HA 0.799 5.347 4.550 -0.004 0.000 0.345 275 Y C -0.353 175.542 175.900 -0.009 0.000 1.036 275 Y CA -1.315 56.767 58.100 -0.031 0.000 1.042 275 Y CB 1.304 39.742 38.460 -0.037 0.000 1.289 275 Y HN 0.589 nan 8.280 nan 0.000 0.471 276 E N 1.198 121.488 120.200 0.150 0.000 2.283 276 E HA 0.528 4.876 4.350 -0.003 0.000 0.267 276 E C -0.456 176.251 176.600 0.179 0.000 1.045 276 E CA -0.671 55.776 56.400 0.079 0.000 0.884 276 E CB 1.732 31.476 29.700 0.073 0.000 1.106 276 E HN 0.839 nan 8.360 nan 0.000 0.408 277 T N -2.274 112.345 114.554 0.108 0.000 2.724 277 T HA 0.330 4.678 4.350 -0.003 0.000 0.274 277 T C 0.911 175.666 174.700 0.091 0.000 0.984 277 T CA -0.833 61.350 62.100 0.139 0.000 1.024 277 T CB 0.218 69.160 68.868 0.123 0.000 1.320 277 T HN 0.349 nan 8.240 nan 0.000 0.555 278 L N 0.997 122.271 121.223 0.084 0.000 2.376 278 L HA 0.135 4.473 4.340 -0.003 0.000 0.219 278 L C 1.724 178.620 176.870 0.043 0.000 1.133 278 L CA 0.549 55.426 54.840 0.062 0.000 0.816 278 L CB -0.482 41.611 42.059 0.058 0.000 0.933 278 L HN 0.821 nan 8.230 nan 0.000 0.449 279 S N -1.535 114.187 115.700 0.038 0.000 2.677 279 S HA 0.270 4.738 4.470 -0.003 0.000 0.290 279 S C 0.988 175.596 174.600 0.013 0.000 1.124 279 S CA -0.787 57.426 58.200 0.022 0.000 1.017 279 S CB 0.972 64.182 63.200 0.017 0.000 1.215 279 S HN -0.108 nan 8.310 nan 0.000 0.524 280 K N 0.657 121.059 120.400 0.003 0.000 2.366 280 K HA 0.165 4.483 4.320 -0.003 0.000 0.198 280 K C 0.614 177.202 176.600 -0.020 0.000 1.044 280 K CA 0.282 56.566 56.287 -0.005 0.000 0.973 280 K CB -0.585 31.911 32.500 -0.006 0.000 0.767 280 K HN 0.765 nan 8.250 nan 0.000 0.475 281 E N 2.057 122.243 120.200 -0.023 0.000 2.415 281 E HA -0.033 4.315 4.350 -0.003 0.000 0.263 281 E C -0.669 175.876 176.600 -0.091 0.000 0.995 281 E CA 0.291 56.661 56.400 -0.050 0.000 0.915 281 E CB 0.438 30.115 29.700 -0.038 0.000 0.951 281 E HN 0.043 nan 8.360 nan 0.000 0.449 282 T N 2.935 117.407 114.554 -0.137 0.000 3.241 282 T HA 0.391 4.739 4.350 -0.003 0.000 0.387 282 T C -2.531 171.973 174.700 -0.326 0.000 1.451 282 T CA -1.926 60.043 62.100 -0.219 0.000 1.363 282 T CB 0.942 69.731 68.868 -0.132 0.000 1.074 282 T HN 0.239 nan 8.240 nan 0.000 0.598 283 P HA 0.305 nan 4.420 nan 0.000 0.269 283 P C -0.288 176.744 177.300 -0.447 0.000 1.217 283 P CA -0.199 62.603 63.100 -0.496 0.000 0.783 283 P CB 0.575 31.922 31.700 -0.588 0.000 0.898 284 S N 0.940 116.531 115.700 -0.182 0.000 2.502 284 S HA 0.544 5.012 4.470 -0.003 0.000 0.304 284 S C -1.172 173.441 174.600 0.021 0.000 1.097 284 S CA -0.729 57.428 58.200 -0.072 0.000 1.045 284 S CB 0.608 63.775 63.200 -0.055 0.000 1.019 284 S HN 0.248 nan 8.310 nan 0.000 0.481 285 V N 5.124 125.081 119.914 0.072 0.000 2.540 285 V HA 0.691 4.809 4.120 -0.003 0.000 0.302 285 V C -0.440 175.674 176.094 0.033 0.000 1.035 285 V CA -0.103 62.252 62.300 0.092 0.000 0.873 285 V CB 1.928 33.829 31.823 0.131 0.000 0.992 285 V HN 0.953 nan 8.190 nan 0.000 0.428 286 T N 6.429 121.015 114.554 0.053 0.000 2.829 286 T HA 0.868 5.216 4.350 -0.003 0.000 0.282 286 T C -0.075 174.636 174.700 0.017 0.000 0.990 286 T CA 0.304 62.416 62.100 0.021 0.000 1.028 286 T CB 1.421 70.311 68.868 0.036 0.000 0.951 286 T HN 1.259 nan 8.240 nan 0.000 0.460 287 A N 1.944 124.710 122.820 -0.090 0.000 2.568 287 A HA 0.653 4.971 4.320 -0.003 0.000 0.291 287 A C 0.187 177.691 177.584 -0.133 0.000 1.159 287 A CA -0.654 51.273 52.037 -0.184 0.000 0.679 287 A CB 0.846 19.498 19.000 -0.581 0.000 1.285 287 A HN 0.658 nan 8.150 nan 0.000 0.428 288 D N -1.146 119.177 120.400 -0.129 0.000 2.216 288 D HA 0.158 4.796 4.640 -0.003 0.000 0.208 288 D C -0.540 175.384 176.300 -0.627 0.000 0.960 288 D CA 1.914 55.721 54.000 -0.322 0.000 0.861 288 D CB 0.145 40.824 40.800 -0.202 0.000 0.985 288 D HN 0.466 nan 8.370 nan 0.000 0.493 289 Y N -1.119 119.152 120.300 -0.049 0.000 2.615 289 Y HA 0.457 5.005 4.550 -0.004 0.000 0.341 289 Y C -0.598 175.258 175.900 -0.074 0.000 1.089 289 Y CA -1.139 56.946 58.100 -0.025 0.000 1.049 289 Y CB 2.428 40.852 38.460 -0.061 0.000 1.296 289 Y HN -0.366 nan 8.280 nan 0.000 0.470 290 V N 3.559 123.566 119.914 0.155 0.000 2.733 290 V HA 0.620 4.738 4.120 -0.003 0.000 0.306 290 V C -1.602 174.509 176.094 0.029 0.000 1.084 290 V CA -0.696 61.620 62.300 0.027 0.000 0.905 290 V CB 1.615 33.429 31.823 -0.015 0.000 1.010 290 V HN 0.667 nan 8.190 nan 0.000 0.424 291 I N 6.934 127.480 120.570 -0.040 0.000 2.382 291 I HA 0.412 4.580 4.170 -0.003 0.000 0.285 291 I C -0.368 175.687 176.117 -0.102 0.000 1.007 291 I CA -0.917 60.345 61.300 -0.063 0.000 1.142 291 I CB 1.887 39.855 38.000 -0.053 0.000 1.289 291 I HN 0.300 nan 8.210 nan 0.000 0.453 292 V N 5.837 125.623 119.914 -0.212 0.000 2.427 292 V HA 0.055 4.173 4.120 -0.003 0.000 0.268 292 V C 0.336 176.465 176.094 0.058 0.000 1.046 292 V CA -0.111 62.136 62.300 -0.088 0.000 0.970 292 V CB 0.889 32.636 31.823 -0.126 0.000 1.001 292 V HN 0.909 nan 8.190 nan 0.000 0.476 293 C N 3.734 123.082 119.300 0.080 0.000 2.660 293 C HA 0.313 4.771 4.460 -0.003 0.000 0.265 293 C C 1.329 176.408 174.990 0.149 0.000 1.573 293 C CA -0.411 58.672 59.018 0.108 0.000 1.751 293 C CB -1.199 26.565 27.740 0.039 0.000 3.033 293 C HN 0.960 nan 8.230 nan 0.000 0.511 294 T N -1.331 113.350 114.554 0.212 0.000 2.884 294 T HA 0.541 4.889 4.350 -0.003 0.000 0.277 294 T C 0.478 175.356 174.700 0.296 0.000 0.976 294 T CA -0.024 62.194 62.100 0.197 0.000 0.956 294 T CB 0.775 69.744 68.868 0.168 0.000 1.113 294 T HN 0.409 nan 8.240 nan 0.000 0.554 295 T N -0.700 113.978 114.554 0.206 0.000 2.813 295 T HA 0.239 4.587 4.350 -0.003 0.000 0.297 295 T C 1.701 176.403 174.700 0.004 0.000 1.036 295 T CA -0.177 62.036 62.100 0.188 0.000 1.044 295 T CB 0.454 69.335 68.868 0.023 0.000 0.993 295 T HN 0.840 nan 8.240 nan 0.000 0.535 296 S N 1.227 116.706 115.700 -0.369 0.000 2.383 296 S HA -0.179 4.289 4.470 -0.003 0.000 0.229 296 S C 2.003 176.446 174.600 -0.262 0.000 1.030 296 S CA 0.640 58.423 58.200 -0.695 0.000 1.002 296 S CB -0.536 62.084 63.200 -0.966 0.000 0.829 296 S HN 0.748 nan 8.310 nan 0.000 0.467 297 R N 1.480 121.858 120.500 -0.202 0.000 2.092 297 R HA 0.148 4.486 4.340 -0.003 0.000 0.231 297 R C 2.706 178.976 176.300 -0.050 0.000 1.119 297 R CA 1.118 57.137 56.100 -0.135 0.000 0.970 297 R CB -0.696 29.489 30.300 -0.191 0.000 0.864 297 R HN 0.561 nan 8.270 nan 0.000 0.440 298 A N 0.709 123.519 122.820 -0.017 0.000 2.019 298 A HA -0.087 4.231 4.320 -0.003 0.000 0.219 298 A C 2.249 179.901 177.584 0.112 0.000 1.164 298 A CA 1.084 53.158 52.037 0.062 0.000 0.644 298 A CB -0.320 18.740 19.000 0.100 0.000 0.805 298 A HN 0.108 nan 8.150 nan 0.000 0.449 299 V N 0.103 120.095 119.914 0.130 0.000 2.407 299 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 299 V C 2.431 178.687 176.094 0.270 0.000 1.055 299 V CA 2.100 64.558 62.300 0.263 0.000 1.049 299 V CB -0.832 31.146 31.823 0.260 0.000 0.662 299 V HN 0.551 nan 8.190 nan 0.000 0.455 300 R N -0.323 120.254 120.500 0.128 0.000 2.285 300 R HA 0.040 4.378 4.340 -0.003 0.000 0.213 300 R C 1.943 178.311 176.300 0.112 0.000 1.068 300 R CA 0.783 56.946 56.100 0.106 0.000 1.004 300 R CB -0.229 30.087 30.300 0.027 0.000 0.873 300 R HN 0.455 nan 8.270 nan 0.000 0.467 301 L N 0.412 121.698 121.223 0.106 0.000 2.446 301 L HA 0.136 4.474 4.340 -0.003 0.000 0.219 301 L C 0.737 177.651 176.870 0.073 0.000 1.116 301 L CA 0.165 55.052 54.840 0.077 0.000 0.844 301 L CB 0.106 42.205 42.059 0.066 0.000 0.970 301 L HN 0.065 nan 8.230 nan 0.000 0.457 302 I N 0.760 121.392 120.570 0.102 0.000 2.395 302 I HA 0.058 4.226 4.170 -0.003 0.000 0.289 302 I C 0.504 176.601 176.117 -0.034 0.000 1.023 302 I CA -0.124 61.156 61.300 -0.034 0.000 1.350 302 I CB 1.068 38.966 38.000 -0.170 0.000 1.409 302 I HN -0.020 nan 8.210 nan 0.000 0.507 303 K N 6.665 127.000 120.400 -0.110 0.000 2.285 303 K HA 0.359 4.677 4.320 -0.003 0.000 0.286 303 K C -1.327 175.195 176.600 -0.130 0.000 1.072 303 K CA -0.242 56.032 56.287 -0.022 0.000 0.913 303 K CB 0.469 32.959 32.500 -0.015 0.000 1.067 303 K HN 0.281 nan 8.250 nan 0.000 0.479 304 F N 2.923 122.899 119.950 0.044 0.000 2.443 304 F HA 0.318 4.843 4.527 -0.003 0.000 0.335 304 F C 0.323 176.145 175.800 0.036 0.000 1.104 304 F CA -0.611 57.418 58.000 0.049 0.000 1.013 304 F CB 1.621 40.666 39.000 0.074 0.000 1.136 304 F HN 0.543 nan 8.300 nan 0.000 0.470 305 N N 4.163 122.980 118.700 0.195 0.000 2.533 305 N HA 0.324 5.062 4.740 -0.003 0.000 0.289 305 N C -2.965 172.611 175.510 0.109 0.000 1.103 305 N CA -1.769 51.353 53.050 0.120 0.000 0.877 305 N CB 1.943 40.468 38.487 0.063 0.000 1.419 305 N HN 0.176 nan 8.380 nan 0.000 0.517 306 P HA 0.195 nan 4.420 nan 0.000 0.272 306 P C -2.772 174.609 177.300 0.136 0.000 1.230 306 P CA -0.839 62.317 63.100 0.094 0.000 0.788 306 P CB 0.303 32.042 31.700 0.064 0.000 0.949 307 P HA 0.109 nan 4.420 nan 0.000 0.272 307 P C 0.046 177.361 177.300 0.025 0.000 1.230 307 P CA -0.016 63.151 63.100 0.112 0.000 0.788 307 P CB 0.596 32.340 31.700 0.074 0.000 0.949 308 L N 1.442 122.617 121.223 -0.080 0.000 2.453 308 L HA 0.090 4.428 4.340 -0.003 0.000 0.272 308 L C 1.186 177.996 176.870 -0.101 0.000 1.182 308 L CA -0.295 54.435 54.840 -0.183 0.000 0.858 308 L CB -0.411 41.427 42.059 -0.368 0.000 1.120 308 L HN 0.275 nan 8.230 nan 0.000 0.474 309 L N 4.729 125.902 121.223 -0.083 0.000 2.499 309 L HA -0.027 4.311 4.340 -0.003 0.000 0.281 309 L C -1.115 175.723 176.870 -0.053 0.000 1.234 309 L CA -1.123 53.687 54.840 -0.050 0.000 0.839 309 L CB -0.109 41.927 42.059 -0.038 0.000 1.104 309 L HN 0.465 nan 8.230 nan 0.000 0.500 310 P HA -0.230 nan 4.420 nan 0.000 0.217 310 P C 1.126 178.436 177.300 0.017 0.000 1.162 310 P CA 1.637 64.736 63.100 -0.002 0.000 0.901 310 P CB 0.137 31.847 31.700 0.016 0.000 0.793 311 K N -0.358 120.046 120.400 0.006 0.000 2.026 311 K HA -0.183 4.135 4.320 -0.003 0.000 0.208 311 K C 2.219 178.790 176.600 -0.048 0.000 1.048 311 K CA 1.446 57.734 56.287 0.003 0.000 0.929 311 K CB -0.344 32.144 32.500 -0.020 0.000 0.713 311 K HN 0.114 nan 8.250 nan 0.000 0.439 312 K N 0.946 121.284 120.400 -0.102 0.000 2.057 312 K HA -0.108 4.210 4.320 -0.003 0.000 0.206 312 K C 2.160 178.639 176.600 -0.201 0.000 1.050 312 K CA 1.159 57.334 56.287 -0.188 0.000 0.935 312 K CB -0.100 32.239 32.500 -0.268 0.000 0.715 312 K HN 0.105 nan 8.250 nan 0.000 0.439 313 A N 1.212 123.944 122.820 -0.146 0.000 1.883 313 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 313 A C 2.135 179.665 177.584 -0.090 0.000 1.186 313 A CA 1.923 53.886 52.037 -0.123 0.000 0.624 313 A CB -1.048 17.904 19.000 -0.082 0.000 0.822 313 A HN 0.536 nan 8.150 nan 0.000 0.444 314 H N 0.232 119.199 119.070 -0.170 0.000 2.353 314 H HA 0.005 4.559 4.556 -0.003 0.000 0.300 314 H C 2.332 177.368 175.328 -0.487 0.000 1.090 314 H CA 1.678 57.613 56.048 -0.187 0.000 1.327 314 H CB -0.622 29.124 29.762 -0.026 0.000 1.383 314 H HN 0.384 nan 8.280 nan 0.000 0.508 315 A N 0.923 123.417 122.820 -0.544 0.000 1.908 315 A HA -0.125 4.193 4.320 -0.003 0.000 0.218 315 A C 2.873 180.064 177.584 -0.654 0.000 1.181 315 A CA 1.574 52.940 52.037 -1.119 0.000 0.627 315 A CB -0.983 17.658 19.000 -0.598 0.000 0.818 315 A HN 0.443 nan 8.150 nan 0.000 0.445 316 L N -1.147 119.850 121.223 -0.378 0.000 2.083 316 L HA -0.185 4.153 4.340 -0.003 0.000 0.209 316 L C 2.780 179.522 176.870 -0.213 0.000 1.083 316 L CA 1.792 56.456 54.840 -0.293 0.000 0.752 316 L CB -0.452 41.465 42.059 -0.238 0.000 0.899 316 L HN 0.521 nan 8.230 nan 0.000 0.433 317 R N -0.209 120.187 120.500 -0.172 0.000 2.062 317 R HA -0.101 4.237 4.340 -0.003 0.000 0.229 317 R C 2.214 178.478 176.300 -0.060 0.000 1.128 317 R CA 1.799 57.847 56.100 -0.087 0.000 0.960 317 R CB -0.047 30.220 30.300 -0.054 0.000 0.855 317 R HN 0.153 nan 8.270 nan 0.000 0.432 318 S N 0.030 115.657 115.700 -0.121 0.000 2.478 318 S HA 0.116 4.584 4.470 -0.003 0.000 0.222 318 S C 0.346 174.906 174.600 -0.066 0.000 1.008 318 S CA -0.047 58.123 58.200 -0.051 0.000 0.928 318 S CB 0.468 63.701 63.200 0.055 0.000 0.781 318 S HN 0.075 nan 8.310 nan 0.000 0.518 319 V N 3.642 123.405 119.914 -0.252 0.000 2.539 319 V HA -0.058 4.060 4.120 -0.003 0.000 0.300 319 V C 0.407 176.559 176.094 0.098 0.000 1.019 319 V CA 0.391 62.605 62.300 -0.143 0.000 1.160 319 V CB -0.464 31.248 31.823 -0.185 0.000 0.901 319 V HN 0.430 nan 8.190 nan 0.000 0.481 320 H N 5.086 124.181 119.070 0.043 0.000 2.551 320 H HA 0.491 5.046 4.556 -0.003 0.000 0.358 320 H C -1.037 174.308 175.328 0.027 0.000 1.151 320 H CA -0.058 56.069 56.048 0.132 0.000 1.374 320 H CB 0.632 30.494 29.762 0.167 0.000 1.473 320 H HN 0.543 nan 8.280 nan 0.000 0.574 321 Y N 1.545 121.532 120.300 -0.523 0.000 2.477 321 Y HA 0.309 4.857 4.550 -0.003 0.000 0.347 321 Y C -0.222 175.413 175.900 -0.442 0.000 0.981 321 Y CA -1.009 56.898 58.100 -0.320 0.000 1.033 321 Y CB 1.451 39.809 38.460 -0.171 0.000 1.245 321 Y HN 0.659 nan 8.280 nan 0.000 0.455 322 R N 0.857 121.339 120.500 -0.030 0.000 2.532 322 R HA 0.764 5.102 4.340 -0.003 0.000 0.295 322 R C -0.742 175.618 176.300 0.101 0.000 0.968 322 R CA -0.706 55.418 56.100 0.040 0.000 0.916 322 R CB 1.433 31.762 30.300 0.049 0.000 1.124 322 R HN 0.556 nan 8.270 nan 0.000 0.463 323 S N 0.412 116.191 115.700 0.132 0.000 2.589 323 S HA 0.463 4.931 4.470 -0.003 0.000 0.265 323 S C 0.102 174.818 174.600 0.193 0.000 1.342 323 S CA 0.166 58.470 58.200 0.173 0.000 1.005 323 S CB 1.207 64.515 63.200 0.180 0.000 0.909 323 S HN 0.780 nan 8.310 nan 0.000 0.555 324 G N 0.819 109.786 108.800 0.279 0.000 2.668 324 G HA2 0.525 4.483 3.960 -0.003 0.000 0.284 324 G HA3 0.525 4.483 3.960 -0.003 0.000 0.284 324 G C -1.190 173.975 174.900 0.441 0.000 1.456 324 G CA -0.442 44.880 45.100 0.370 0.000 1.214 324 G HN 0.558 nan 8.290 nan 0.000 0.568 325 T N 2.084 116.863 114.554 0.375 0.000 2.881 325 T HA 0.533 4.881 4.350 -0.003 0.000 0.290 325 T C -0.419 174.380 174.700 0.165 0.000 1.000 325 T CA -0.586 61.650 62.100 0.226 0.000 0.978 325 T CB 1.815 70.768 68.868 0.142 0.000 0.997 325 T HN 0.405 nan 8.240 nan 0.000 0.443 326 K N 2.839 123.253 120.400 0.024 0.000 2.345 326 K HA 0.617 4.935 4.320 -0.003 0.000 0.255 326 K C -0.943 175.454 176.600 -0.338 0.000 0.934 326 K CA -0.675 55.480 56.287 -0.220 0.000 0.801 326 K CB 2.210 34.514 32.500 -0.326 0.000 1.137 326 K HN 0.488 nan 8.250 nan 0.000 0.424 327 I N 3.879 124.133 120.570 -0.528 0.000 2.355 327 I HA 0.324 4.492 4.170 -0.003 0.000 0.288 327 I C -0.916 174.875 176.117 -0.544 0.000 0.999 327 I CA -0.762 60.269 61.300 -0.447 0.000 1.163 327 I CB 0.660 38.347 38.000 -0.521 0.000 1.316 327 I HN 0.357 nan 8.210 nan 0.000 0.454 328 F N 6.515 126.312 119.950 -0.255 0.000 2.436 328 F HA 0.544 5.069 4.527 -0.003 0.000 0.340 328 F C -0.084 175.528 175.800 -0.314 0.000 1.113 328 F CA -0.673 57.183 58.000 -0.240 0.000 1.022 328 F CB 1.149 40.053 39.000 -0.160 0.000 1.128 328 F HN 0.120 nan 8.300 nan 0.000 0.466 329 L N 3.129 124.243 121.223 -0.183 0.000 2.333 329 L HA 0.471 4.809 4.340 -0.003 0.000 0.280 329 L C -0.377 176.314 176.870 -0.299 0.000 1.004 329 L CA -0.548 54.134 54.840 -0.262 0.000 0.820 329 L CB 1.923 43.849 42.059 -0.222 0.000 1.247 329 L HN 0.568 nan 8.230 nan 0.000 0.416 330 T N 2.018 116.234 114.554 -0.564 0.000 2.744 330 T HA 0.366 4.714 4.350 -0.003 0.000 0.291 330 T C -0.238 174.306 174.700 -0.260 0.000 0.957 330 T CA -0.255 61.451 62.100 -0.656 0.000 1.002 330 T CB 0.445 68.571 68.868 -1.236 0.000 0.919 330 T HN 0.536 nan 8.240 nan 0.000 0.468 331 c N 2.912 121.493 118.600 -0.031 0.000 2.456 331 c HA 0.548 5.116 4.570 -0.003 0.000 0.325 331 c C 1.953 176.107 174.090 0.106 0.000 1.217 331 c CA -0.817 55.607 56.329 0.158 0.000 1.687 331 c CB 1.135 43.839 42.510 0.324 0.000 2.270 331 c HN 1.011 nan 8.230 nan 0.000 0.499 332 T N -2.285 112.350 114.554 0.136 0.000 3.044 332 T HA 0.092 4.440 4.350 -0.003 0.000 0.250 332 T C 0.452 175.143 174.700 -0.014 0.000 1.081 332 T CA 0.419 62.568 62.100 0.082 0.000 1.040 332 T CB -0.124 68.818 68.868 0.123 0.000 0.962 332 T HN 0.643 nan 8.240 nan 0.000 0.506 333 T N 2.618 117.131 114.554 -0.069 0.000 2.892 333 T HA 0.342 4.690 4.350 -0.003 0.000 0.311 333 T C -0.462 173.959 174.700 -0.465 0.000 1.033 333 T CA -0.735 61.167 62.100 -0.330 0.000 0.991 333 T CB 1.387 69.837 68.868 -0.696 0.000 0.981 333 T HN 0.165 nan 8.240 nan 0.000 0.457 334 K N 3.552 123.524 120.400 -0.714 0.000 2.278 334 K HA 0.136 4.454 4.320 -0.003 0.000 0.237 334 K C 1.123 176.810 176.600 -1.521 0.000 1.229 334 K CA -0.277 55.048 56.287 -1.604 0.000 1.155 334 K CB -0.420 31.268 32.500 -1.354 0.000 1.590 334 K HN 0.686 nan 8.250 nan 0.000 0.290 335 F N -0.560 118.853 119.950 -0.895 0.000 2.236 335 F HA -0.216 4.309 4.527 -0.004 0.000 0.302 335 F C 1.554 177.165 175.800 -0.316 0.000 1.073 335 F CA 0.463 58.174 58.000 -0.482 0.000 1.336 335 F CB -0.868 38.035 39.000 -0.162 0.000 1.040 335 F HN 0.419 nan 8.300 nan 0.000 0.507 336 W N 1.407 122.264 121.300 -0.739 0.000 2.392 336 W HA 0.039 4.697 4.660 -0.004 0.000 0.279 336 W C 1.560 177.887 176.519 -0.320 0.000 1.225 336 W CA 0.986 58.054 57.345 -0.462 0.000 1.233 336 W CB -1.284 27.794 29.460 -0.636 0.000 1.122 336 W HN 0.107 nan 8.180 nan 0.000 0.561 337 E N 0.921 120.723 120.200 -0.663 0.000 2.268 337 E HA -0.181 4.167 4.350 -0.003 0.000 0.195 337 E C 1.305 177.758 176.600 -0.244 0.000 0.995 337 E CA 1.301 57.398 56.400 -0.506 0.000 0.836 337 E CB -0.361 29.037 29.700 -0.503 0.000 0.763 337 E HN 0.342 nan 8.360 nan 0.000 0.491 338 D N 1.080 121.390 120.400 -0.150 0.000 2.310 338 D HA -0.101 4.537 4.640 -0.003 0.000 0.212 338 D C 0.849 177.178 176.300 0.048 0.000 0.965 338 D CA 0.834 54.819 54.000 -0.026 0.000 0.879 338 D CB -0.051 40.766 40.800 0.027 0.000 0.921 338 D HN 0.125 nan 8.370 nan 0.000 0.510 339 D N -0.630 119.816 120.400 0.076 0.000 2.328 339 D HA 0.150 4.788 4.640 -0.003 0.000 0.221 339 D C 1.411 177.681 176.300 -0.051 0.000 1.072 339 D CA 0.280 54.353 54.000 0.121 0.000 0.850 339 D CB 0.641 41.637 40.800 0.327 0.000 0.922 339 D HN 0.204 nan 8.370 nan 0.000 0.516 340 G N 1.350 110.091 108.800 -0.097 0.000 2.136 340 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.242 340 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.242 340 G C 0.270 175.031 174.900 -0.232 0.000 0.989 340 G CA -0.262 44.773 45.100 -0.108 0.000 0.682 340 G HN 0.358 nan 8.290 nan 0.000 0.522 341 I N 1.487 121.827 120.570 -0.383 0.000 2.342 341 I HA 0.393 4.561 4.170 -0.003 0.000 0.291 341 I C 0.086 175.829 176.117 -0.624 0.000 1.010 341 I CA -0.614 60.429 61.300 -0.428 0.000 1.308 341 I CB 0.884 38.589 38.000 -0.491 0.000 1.400 341 I HN 0.080 nan 8.210 nan 0.000 0.488 342 H N 5.358 124.390 119.070 -0.064 0.000 2.974 342 H HA 0.395 4.949 4.556 -0.003 0.000 0.285 342 H C 0.291 175.586 175.328 -0.055 0.000 1.227 342 H CA -0.188 55.850 56.048 -0.016 0.000 1.569 342 H CB 1.360 31.102 29.762 -0.033 0.000 1.648 342 H HN 0.911 nan 8.280 nan 0.000 0.521 343 G N 1.095 109.898 108.800 0.005 0.000 2.757 343 G HA2 0.229 4.187 3.960 -0.003 0.000 0.638 343 G HA3 0.229 4.187 3.960 -0.003 0.000 0.638 343 G C 0.216 175.080 174.900 -0.059 0.000 1.344 343 G CA -0.179 44.877 45.100 -0.074 0.000 0.855 343 G HN 1.328 nan 8.290 nan 0.000 0.537 344 G N -0.776 107.958 108.800 -0.110 0.000 2.615 344 G HA2 0.498 4.456 3.960 -0.003 0.000 0.218 344 G HA3 0.498 4.456 3.960 -0.003 0.000 0.218 344 G C -0.191 174.701 174.900 -0.014 0.000 1.339 344 G CA 0.991 46.054 45.100 -0.061 0.000 0.884 344 G HN 2.613 nan 8.290 nan 0.000 0.559 345 K N -1.809 118.547 120.400 -0.074 0.000 2.556 345 K HA 0.776 5.094 4.320 -0.003 0.000 0.274 345 K C -0.821 175.744 176.600 -0.058 0.000 0.966 345 K CA -0.661 55.506 56.287 -0.199 0.000 0.865 345 K CB 1.626 33.663 32.500 -0.773 0.000 1.444 345 K HN 0.754 nan 8.250 nan 0.000 0.433 346 S N 0.399 116.098 115.700 -0.002 0.000 2.549 346 S HA 0.546 5.014 4.470 -0.003 0.000 0.297 346 S C -0.975 173.546 174.600 -0.131 0.000 1.115 346 S CA -0.556 57.640 58.200 -0.007 0.000 1.059 346 S CB 1.725 65.043 63.200 0.197 0.000 1.046 346 S HN 0.551 nan 8.310 nan 0.000 0.506 347 T N 1.833 116.258 114.554 -0.214 0.000 2.841 347 T HA 0.694 5.042 4.350 -0.003 0.000 0.283 347 T C -0.366 174.255 174.700 -0.132 0.000 1.000 347 T CA -0.499 61.437 62.100 -0.273 0.000 0.977 347 T CB 1.753 70.522 68.868 -0.165 0.000 0.979 347 T HN 0.563 nan 8.240 nan 0.000 0.446 348 T N 0.459 114.857 114.554 -0.259 0.000 2.843 348 T HA 0.421 4.769 4.350 -0.003 0.000 0.302 348 T C -0.652 173.963 174.700 -0.140 0.000 1.232 348 T CA -0.720 61.344 62.100 -0.061 0.000 1.009 348 T CB 1.453 70.345 68.868 0.042 0.000 1.254 348 T HN 0.588 nan 8.240 nan 0.000 0.504 349 D N 1.451 121.828 120.400 -0.039 0.000 2.363 349 D HA 0.231 4.869 4.640 -0.003 0.000 0.214 349 D C 0.777 177.029 176.300 -0.078 0.000 1.093 349 D CA -0.130 53.828 54.000 -0.069 0.000 0.837 349 D CB -0.224 40.553 40.800 -0.038 0.000 0.948 349 D HN 0.368 nan 8.370 nan 0.000 0.507 350 L N 0.248 121.447 121.223 -0.040 0.000 2.472 350 L HA 0.200 4.538 4.340 -0.003 0.000 0.260 350 L C -1.090 175.688 176.870 -0.153 0.000 1.209 350 L CA -1.758 53.043 54.840 -0.064 0.000 0.817 350 L CB 0.574 42.635 42.059 0.003 0.000 1.106 350 L HN -0.242 nan 8.230 nan 0.000 0.479 351 P HA -0.164 nan 4.420 nan 0.000 0.217 351 P C 1.395 178.721 177.300 0.043 0.000 1.148 351 P CA 1.198 64.088 63.100 -0.350 0.000 0.834 351 P CB 0.213 31.537 31.700 -0.628 0.000 0.783 352 S N -1.482 114.282 115.700 0.105 0.000 2.399 352 S HA -0.157 4.311 4.470 -0.003 0.000 0.231 352 S C 1.234 175.850 174.600 0.027 0.000 1.022 352 S CA 0.905 59.178 58.200 0.123 0.000 0.983 352 S CB -0.434 62.778 63.200 0.020 0.000 0.803 352 S HN 0.028 nan 8.310 nan 0.000 0.480 353 R N -1.015 119.416 120.500 -0.114 0.000 1.396 353 R HA -0.223 4.115 4.340 -0.003 0.000 0.053 353 R C -0.536 175.295 176.300 -0.781 0.000 0.951 353 R CA 2.103 57.973 56.100 -0.382 0.000 1.960 353 R CB -1.465 28.730 30.300 -0.175 0.000 0.309 353 R HN 0.500 nan 8.270 nan 0.000 0.719 354 F N 0.441 120.373 119.950 -0.029 0.000 2.557 354 F HA 0.516 5.041 4.527 -0.004 0.000 0.316 354 F C 0.154 175.890 175.800 -0.107 0.000 1.141 354 F CA -0.908 57.039 58.000 -0.089 0.000 0.922 354 F CB 1.616 40.594 39.000 -0.036 0.000 1.194 354 F HN -0.157 nan 8.300 nan 0.000 0.443 355 I N 4.041 124.532 120.570 -0.131 0.000 2.330 355 I HA 0.248 4.416 4.170 -0.003 0.000 0.289 355 I C -0.836 174.900 176.117 -0.635 0.000 1.001 355 I CA -0.999 60.110 61.300 -0.318 0.000 1.193 355 I CB 0.800 38.596 38.000 -0.340 0.000 1.345 355 I HN 0.505 nan 8.210 nan 0.000 0.461 356 Y N 6.019 126.019 120.300 -0.499 0.000 2.330 356 Y HA 0.409 4.957 4.550 -0.003 0.000 0.336 356 Y C -0.271 175.167 175.900 -0.770 0.000 1.036 356 Y CA -0.304 57.520 58.100 -0.459 0.000 1.125 356 Y CB 1.235 39.615 38.460 -0.133 0.000 1.194 356 Y HN 0.340 nan 8.280 nan 0.000 0.469 357 Y N 4.195 124.325 120.300 -0.283 0.000 2.361 357 Y HA 0.373 4.921 4.550 -0.003 0.000 0.332 357 Y C -2.059 173.614 175.900 -0.377 0.000 1.101 357 Y CA -3.065 54.709 58.100 -0.544 0.000 1.137 357 Y CB 0.648 38.728 38.460 -0.633 0.000 1.207 357 Y HN 0.431 nan 8.280 nan 0.000 0.463 358 P HA -0.057 nan 4.420 nan 0.000 0.266 358 P C -0.392 176.751 177.300 -0.261 0.000 1.195 358 P CA 0.201 63.111 63.100 -0.316 0.000 0.768 358 P CB 0.989 32.453 31.700 -0.394 0.000 0.838 359 N N 0.716 119.238 118.700 -0.296 0.000 2.236 359 N HA 0.020 4.758 4.740 -0.003 0.000 0.196 359 N C 0.511 175.998 175.510 -0.038 0.000 1.114 359 N CA 0.192 53.168 53.050 -0.124 0.000 0.859 359 N CB 0.164 38.607 38.487 -0.073 0.000 0.982 359 N HN 0.672 nan 8.380 nan 0.000 0.493 360 H N -1.475 117.548 119.070 -0.078 0.000 2.894 360 H HA 0.447 5.001 4.556 -0.004 0.000 0.368 360 H C -0.906 174.260 175.328 -0.271 0.000 1.181 360 H CA -0.708 55.255 56.048 -0.143 0.000 1.146 360 H CB 0.966 30.636 29.762 -0.153 0.000 1.839 360 H HN -0.227 nan 8.280 nan 0.000 0.557 361 N N 0.419 119.041 118.700 -0.130 0.000 2.432 361 N HA 0.363 5.101 4.740 -0.003 0.000 0.292 361 N C -1.132 174.255 175.510 -0.205 0.000 1.193 361 N CA -0.407 52.546 53.050 -0.161 0.000 0.878 361 N CB 2.066 40.542 38.487 -0.018 0.000 1.252 361 N HN 0.402 nan 8.380 nan 0.000 0.520 362 F N -0.030 120.012 119.950 0.153 0.000 2.507 362 F HA 0.217 4.743 4.527 -0.002 0.000 0.325 362 F C 1.810 177.685 175.800 0.124 0.000 1.116 362 F CA -0.751 57.348 58.000 0.165 0.000 0.930 362 F CB 1.832 40.947 39.000 0.193 0.000 1.146 362 F HN 0.377 nan 8.300 nan 0.000 0.447 363 T N 0.815 115.560 114.554 0.319 0.000 2.653 363 T HA -0.319 4.029 4.350 -0.003 0.000 0.267 363 T C 1.535 176.334 174.700 0.166 0.000 1.037 363 T CA 2.382 64.600 62.100 0.196 0.000 1.159 363 T CB -0.415 68.552 68.868 0.165 0.000 0.859 363 T HN 0.657 nan 8.240 nan 0.000 0.449 364 N N 1.118 119.932 118.700 0.190 0.000 2.571 364 N HA 0.185 4.923 4.740 -0.003 0.000 0.189 364 N C 1.232 176.822 175.510 0.134 0.000 1.154 364 N CA 0.915 54.055 53.050 0.149 0.000 0.907 364 N CB -0.708 37.872 38.487 0.156 0.000 0.977 364 N HN 0.573 nan 8.380 nan 0.000 0.449 365 G N -1.466 107.423 108.800 0.148 0.000 2.159 365 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.256 365 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.256 365 G C -0.154 174.810 174.900 0.107 0.000 0.977 365 G CA 0.250 45.406 45.100 0.094 0.000 0.652 365 G HN 0.330 nan 8.290 nan 0.000 0.531 366 V N 0.571 120.606 119.914 0.200 0.000 2.715 366 V HA 0.601 4.719 4.120 -0.003 0.000 0.299 366 V C 1.088 177.353 176.094 0.285 0.000 1.054 366 V CA 0.787 63.205 62.300 0.196 0.000 1.077 366 V CB 1.546 33.471 31.823 0.171 0.000 0.972 366 V HN 0.961 nan 8.190 nan 0.000 0.484 367 G N 3.037 111.963 108.800 0.209 0.000 2.617 367 G HA2 0.599 4.557 3.960 -0.003 0.000 0.306 367 G HA3 0.599 4.557 3.960 -0.003 0.000 0.306 367 G C -1.487 173.558 174.900 0.243 0.000 1.360 367 G CA -0.419 44.873 45.100 0.321 0.000 0.983 367 G HN 0.544 nan 8.290 nan 0.000 0.496 368 V N 3.587 123.575 119.914 0.123 0.000 2.384 368 V HA 0.485 4.603 4.120 -0.003 0.000 0.287 368 V C 0.382 176.373 176.094 -0.171 0.000 1.020 368 V CA -0.648 61.633 62.300 -0.030 0.000 0.850 368 V CB 0.938 32.796 31.823 0.059 0.000 0.987 368 V HN 0.736 nan 8.190 nan 0.000 0.436 369 I N 3.212 123.596 120.570 -0.310 0.000 2.607 369 I HA 0.746 4.914 4.170 -0.003 0.000 0.305 369 I C -0.751 175.137 176.117 -0.382 0.000 0.995 369 I CA -0.773 60.214 61.300 -0.521 0.000 1.148 369 I CB 1.902 39.443 38.000 -0.765 0.000 1.323 369 I HN 0.381 nan 8.210 nan 0.000 0.461 370 I N 3.492 123.811 120.570 -0.419 0.000 2.545 370 I HA 0.610 4.778 4.170 -0.003 0.000 0.292 370 I C -0.157 175.779 176.117 -0.302 0.000 1.040 370 I CA -0.796 60.226 61.300 -0.463 0.000 1.068 370 I CB 2.057 39.757 38.000 -0.499 0.000 1.251 370 I HN 0.763 nan 8.210 nan 0.000 0.424 371 A N 5.511 128.137 122.820 -0.324 0.000 2.260 371 A HA 0.646 4.964 4.320 -0.003 0.000 0.314 371 A C -1.475 176.075 177.584 -0.057 0.000 1.257 371 A CA -0.268 51.672 52.037 -0.163 0.000 0.871 371 A CB 0.487 19.344 19.000 -0.238 0.000 1.166 371 A HN 0.595 nan 8.150 nan 0.000 0.522 372 Y N 1.949 122.245 120.300 -0.007 0.000 2.346 372 Y HA 0.619 5.167 4.550 -0.003 0.000 0.332 372 Y C 0.011 176.017 175.900 0.178 0.000 0.985 372 Y CA -1.108 57.011 58.100 0.032 0.000 1.112 372 Y CB 1.488 39.960 38.460 0.019 0.000 1.170 372 Y HN 0.842 nan 8.280 nan 0.000 0.447 373 G N 5.934 114.817 108.800 0.138 0.000 2.574 373 G HA2 0.673 4.631 3.960 -0.003 0.000 0.299 373 G HA3 0.673 4.631 3.960 -0.003 0.000 0.299 373 G C -1.490 173.385 174.900 -0.041 0.000 1.298 373 G CA -1.001 44.112 45.100 0.021 0.000 0.952 373 G HN 0.855 nan 8.290 nan 0.000 0.477 374 I N -1.437 119.084 120.570 -0.082 0.000 3.002 374 I HA 0.903 5.071 4.170 -0.003 0.000 0.310 374 I C 0.918 177.059 176.117 0.040 0.000 1.087 374 I CA -0.413 60.868 61.300 -0.031 0.000 1.017 374 I CB 1.882 39.787 38.000 -0.159 0.000 1.226 374 I HN 1.335 nan 8.210 nan 0.000 0.443 375 G N 2.728 111.575 108.800 0.078 0.000 2.582 375 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.288 375 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.288 375 G C 0.340 175.344 174.900 0.173 0.000 1.247 375 G CA 0.861 46.038 45.100 0.128 0.000 0.972 375 G HN 0.839 nan 8.290 nan 0.000 0.557 376 D N 0.716 121.234 120.400 0.197 0.000 2.265 376 D HA -0.020 4.618 4.640 -0.003 0.000 0.208 376 D C 2.025 178.436 176.300 0.184 0.000 0.977 376 D CA 1.392 55.513 54.000 0.200 0.000 0.871 376 D CB -0.267 40.659 40.800 0.211 0.000 0.925 376 D HN 0.414 nan 8.370 nan 0.000 0.485 377 D N 0.089 120.579 120.400 0.151 0.000 2.144 377 D HA -0.078 4.560 4.640 -0.003 0.000 0.200 377 D C 1.994 178.461 176.300 0.279 0.000 0.978 377 D CA 1.097 55.188 54.000 0.151 0.000 0.833 377 D CB -0.109 40.761 40.800 0.117 0.000 0.961 377 D HN 0.163 nan 8.370 nan 0.000 0.470 378 A N 1.181 124.163 122.820 0.270 0.000 1.897 378 A HA -0.141 4.177 4.320 -0.003 0.000 0.215 378 A C 1.922 179.715 177.584 0.349 0.000 1.181 378 A CA 0.995 53.240 52.037 0.346 0.000 0.620 378 A CB -0.397 18.756 19.000 0.256 0.000 0.821 378 A HN 0.094 nan 8.150 nan 0.000 0.443 379 N N -0.703 118.149 118.700 0.253 0.000 2.348 379 N HA -0.162 4.576 4.740 -0.003 0.000 0.185 379 N C 1.274 176.881 175.510 0.161 0.000 1.019 379 N CA 1.203 54.370 53.050 0.195 0.000 0.880 379 N CB -0.638 37.949 38.487 0.166 0.000 0.965 379 N HN 0.549 nan 8.380 nan 0.000 0.437 380 F N 0.835 120.795 119.950 0.017 0.000 2.120 380 F HA -0.176 4.350 4.527 -0.003 0.000 0.300 380 F C 1.550 177.228 175.800 -0.203 0.000 1.095 380 F CA 1.461 59.365 58.000 -0.160 0.000 1.249 380 F CB -0.368 38.415 39.000 -0.362 0.000 0.995 380 F HN -0.084 nan 8.300 nan 0.000 0.480 381 F N -0.136 119.878 119.950 0.106 0.000 2.710 381 F HA 0.014 4.539 4.527 -0.004 0.000 0.298 381 F C 2.376 178.160 175.800 -0.027 0.000 1.137 381 F CA 0.632 58.638 58.000 0.010 0.000 1.444 381 F CB -0.877 38.174 39.000 0.085 0.000 1.111 381 F HN 0.030 nan 8.300 nan 0.000 0.580 382 Q N 1.043 120.933 119.800 0.150 0.000 2.062 382 Q HA -0.268 4.070 4.340 -0.003 0.000 0.209 382 Q C 2.180 178.207 176.000 0.044 0.000 0.996 382 Q CA 2.194 58.054 55.803 0.095 0.000 0.859 382 Q CB -0.219 28.566 28.738 0.078 0.000 0.920 382 Q HN 0.404 nan 8.270 nan 0.000 0.415 383 A N -0.384 122.431 122.820 -0.008 0.000 2.251 383 A HA 0.207 4.525 4.320 -0.003 0.000 0.209 383 A C 0.434 178.008 177.584 -0.016 0.000 1.187 383 A CA -0.133 51.892 52.037 -0.019 0.000 0.823 383 A CB 0.054 19.025 19.000 -0.048 0.000 0.846 383 A HN 0.289 nan 8.150 nan 0.000 0.486 384 L N 1.559 122.780 121.223 -0.005 0.000 2.326 384 L HA 0.292 4.630 4.340 -0.003 0.000 0.278 384 L C -0.058 176.854 176.870 0.069 0.000 1.092 384 L CA -1.002 53.849 54.840 0.019 0.000 0.810 384 L CB 0.896 42.968 42.059 0.022 0.000 1.153 384 L HN 0.382 nan 8.230 nan 0.000 0.439 385 D N 0.906 121.351 120.400 0.076 0.000 2.371 385 D HA -0.065 4.573 4.640 -0.003 0.000 0.242 385 D C 0.946 177.343 176.300 0.162 0.000 1.218 385 D CA -0.265 53.805 54.000 0.117 0.000 0.945 385 D CB 0.567 41.433 40.800 0.110 0.000 1.137 385 D HN 0.407 nan 8.370 nan 0.000 0.464 386 F N 0.611 120.587 119.950 0.044 0.000 2.045 386 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 386 F C 2.148 177.991 175.800 0.071 0.000 1.114 386 F CA 2.028 60.056 58.000 0.046 0.000 1.207 386 F CB -0.042 38.982 39.000 0.041 0.000 0.964 386 F HN 0.161 nan 8.300 nan 0.000 0.486 387 K N 0.065 120.662 120.400 0.328 0.000 2.063 387 K HA -0.182 4.136 4.320 -0.003 0.000 0.208 387 K C 1.735 178.419 176.600 0.140 0.000 1.048 387 K CA 1.753 58.181 56.287 0.234 0.000 0.928 387 K CB -0.885 31.741 32.500 0.211 0.000 0.713 387 K HN 0.370 nan 8.250 nan 0.000 0.442 388 D N 0.547 121.020 120.400 0.121 0.000 2.144 388 D HA -0.099 4.539 4.640 -0.003 0.000 0.200 388 D C 2.077 178.458 176.300 0.134 0.000 0.978 388 D CA 0.695 54.761 54.000 0.111 0.000 0.833 388 D CB -0.369 40.481 40.800 0.084 0.000 0.961 388 D HN 0.124 nan 8.370 nan 0.000 0.470 389 C N 1.106 120.470 119.300 0.108 0.000 2.432 389 C HA -0.020 4.438 4.460 -0.003 0.000 0.277 389 C C 2.934 177.930 174.990 0.009 0.000 1.249 389 C CA 0.791 59.897 59.018 0.147 0.000 1.725 389 C CB -0.953 26.761 27.740 -0.045 0.000 2.028 389 C HN 0.366 nan 8.230 nan 0.000 0.477 390 A N 0.440 123.188 122.820 -0.119 0.000 1.902 390 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 390 A C 1.815 179.433 177.584 0.057 0.000 1.181 390 A CA 2.358 54.300 52.037 -0.159 0.000 0.623 390 A CB -0.805 18.138 19.000 -0.095 0.000 0.818 390 A HN 0.591 nan 8.150 nan 0.000 0.443 391 D N -0.177 120.344 120.400 0.201 0.000 2.123 391 D HA -0.150 4.488 4.640 -0.003 0.000 0.196 391 D C 1.689 178.116 176.300 0.212 0.000 0.992 391 D CA 1.519 55.680 54.000 0.268 0.000 0.833 391 D CB -0.222 40.684 40.800 0.177 0.000 0.954 391 D HN 0.514 nan 8.370 nan 0.000 0.455 392 I N -0.484 120.199 120.570 0.188 0.000 2.179 392 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 392 I C 2.358 178.556 176.117 0.135 0.000 1.088 392 I CA 0.580 62.000 61.300 0.200 0.000 1.357 392 I CB -0.188 38.027 38.000 0.359 0.000 1.051 392 I HN -0.009 nan 8.210 nan 0.000 0.409 393 V N 0.446 120.390 119.914 0.050 0.000 2.343 393 V HA -0.287 3.831 4.120 -0.003 0.000 0.247 393 V C 2.236 178.281 176.094 -0.083 0.000 1.051 393 V CA 1.945 64.193 62.300 -0.087 0.000 1.036 393 V CB -0.740 30.912 31.823 -0.285 0.000 0.654 393 V HN 0.276 nan 8.190 nan 0.000 0.451 394 F N 0.517 120.471 119.950 0.006 0.000 2.134 394 F HA -0.167 4.357 4.527 -0.004 0.000 0.299 394 F C 2.518 178.299 175.800 -0.032 0.000 1.097 394 F CA 1.587 59.579 58.000 -0.012 0.000 1.264 394 F CB -0.363 38.628 39.000 -0.016 0.000 1.001 394 F HN 0.200 nan 8.300 nan 0.000 0.479 395 N N 0.452 119.254 118.700 0.170 0.000 2.084 395 N HA -0.169 4.569 4.740 -0.003 0.000 0.190 395 N C 1.360 176.865 175.510 -0.008 0.000 1.030 395 N CA 1.626 54.714 53.050 0.063 0.000 0.849 395 N CB -0.659 37.862 38.487 0.056 0.000 1.012 395 N HN 0.229 nan 8.380 nan 0.000 0.423 396 D N 0.822 121.218 120.400 -0.007 0.000 2.117 396 D HA -0.071 4.567 4.640 -0.003 0.000 0.197 396 D C 2.183 178.426 176.300 -0.095 0.000 0.987 396 D CA 0.490 54.445 54.000 -0.074 0.000 0.829 396 D CB -0.387 40.392 40.800 -0.035 0.000 0.961 396 D HN 0.231 nan 8.370 nan 0.000 0.460 397 L N 0.420 121.648 121.223 0.008 0.000 2.083 397 L HA -0.149 4.189 4.340 -0.003 0.000 0.209 397 L C 2.533 179.432 176.870 0.048 0.000 1.083 397 L CA 0.843 55.756 54.840 0.121 0.000 0.752 397 L CB -0.410 41.766 42.059 0.194 0.000 0.899 397 L HN 0.008 nan 8.230 nan 0.000 0.433 398 S N 0.111 115.795 115.700 -0.028 0.000 2.370 398 S HA -0.154 4.314 4.470 -0.003 0.000 0.226 398 S C 1.952 176.447 174.600 -0.176 0.000 1.033 398 S CA 1.280 59.427 58.200 -0.088 0.000 1.011 398 S CB -0.108 63.046 63.200 -0.076 0.000 0.852 398 S HN 0.311 nan 8.310 nan 0.000 0.457 399 L N 0.503 121.551 121.223 -0.292 0.000 2.095 399 L HA 0.067 4.405 4.340 -0.003 0.000 0.204 399 L C 2.351 178.779 176.870 -0.737 0.000 1.080 399 L CA 0.921 55.432 54.840 -0.547 0.000 0.759 399 L CB -0.432 41.145 42.059 -0.804 0.000 0.914 399 L HN 0.329 nan 8.230 nan 0.000 0.439 400 I N -0.818 119.372 120.570 -0.633 0.000 2.226 400 I HA -0.291 3.877 4.170 -0.003 0.000 0.245 400 I C 2.022 177.677 176.117 -0.770 0.000 1.100 400 I CA 1.247 62.192 61.300 -0.591 0.000 1.374 400 I CB -0.300 37.519 38.000 -0.302 0.000 1.057 400 I HN 0.350 nan 8.210 nan 0.000 0.413 401 H N 0.330 119.212 119.070 -0.313 0.000 2.586 401 H HA 0.165 4.719 4.556 -0.003 0.000 0.273 401 H C 0.211 175.400 175.328 -0.232 0.000 0.997 401 H CA -0.001 55.914 56.048 -0.223 0.000 1.177 401 H CB 0.389 30.255 29.762 0.174 0.000 1.471 401 H HN 0.344 nan 8.280 nan 0.000 0.538 402 Q N 0.919 120.590 119.800 -0.215 0.000 2.443 402 Q HA -0.173 4.165 4.340 -0.003 0.000 0.337 402 Q C -1.116 174.840 176.000 -0.073 0.000 1.401 402 Q CA 0.209 55.915 55.803 -0.162 0.000 0.943 402 Q CB -1.097 27.530 28.738 -0.185 0.000 1.177 402 Q HN 0.422 nan 8.270 nan 0.000 0.394 403 L N -0.010 121.169 121.223 -0.073 0.000 2.388 403 L HA 0.630 4.968 4.340 -0.003 0.000 0.264 403 L C -2.227 174.574 176.870 -0.115 0.000 0.998 403 L CA -2.448 52.346 54.840 -0.077 0.000 0.817 403 L CB 1.901 43.896 42.059 -0.105 0.000 1.338 403 L HN -0.028 nan 8.230 nan 0.000 0.414 404 P HA 0.025 nan 4.420 nan 0.000 0.268 404 P C 0.121 177.313 177.300 -0.180 0.000 1.204 404 P CA -0.090 62.929 63.100 -0.134 0.000 0.768 404 P CB 0.743 32.364 31.700 -0.131 0.000 0.842 405 K N 3.905 124.215 120.400 -0.151 0.000 2.074 405 K HA -0.227 4.091 4.320 -0.003 0.000 0.209 405 K C 1.387 177.830 176.600 -0.262 0.000 1.048 405 K CA 1.685 57.875 56.287 -0.162 0.000 0.926 405 K CB -0.062 32.369 32.500 -0.115 0.000 0.713 405 K HN 0.265 nan 8.250 nan 0.000 0.444 406 K N 0.348 120.600 120.400 -0.247 0.000 2.103 406 K HA -0.167 4.151 4.320 -0.003 0.000 0.207 406 K C 1.720 178.093 176.600 -0.378 0.000 1.048 406 K CA 1.810 57.927 56.287 -0.283 0.000 0.930 406 K CB -0.109 32.267 32.500 -0.206 0.000 0.716 406 K HN 0.242 nan 8.250 nan 0.000 0.444 407 D N 0.884 121.023 120.400 -0.436 0.000 2.097 407 D HA -0.122 4.516 4.640 -0.003 0.000 0.195 407 D C 1.840 177.501 176.300 -1.066 0.000 0.989 407 D CA 1.041 54.578 54.000 -0.773 0.000 0.827 407 D CB -0.195 40.218 40.800 -0.645 0.000 0.966 407 D HN 0.165 nan 8.370 nan 0.000 0.456 408 I N 0.588 120.791 120.570 -0.611 0.000 2.286 408 I HA -0.253 3.915 4.170 -0.003 0.000 0.248 408 I C 2.134 178.186 176.117 -0.108 0.000 1.115 408 I CA 1.026 62.149 61.300 -0.295 0.000 1.392 408 I CB -0.312 37.617 38.000 -0.119 0.000 1.065 408 I HN -0.003 nan 8.210 nan 0.000 0.418 409 Q N -0.313 119.246 119.800 -0.401 0.000 2.437 409 Q HA -0.143 4.194 4.340 -0.003 0.000 0.210 409 Q C 2.266 178.144 176.000 -0.204 0.000 0.972 409 Q CA 1.280 56.755 55.803 -0.547 0.000 0.903 409 Q CB 0.009 28.303 28.738 -0.740 0.000 0.967 409 Q HN 0.393 nan 8.270 nan 0.000 0.486 410 S N -0.744 114.817 115.700 -0.233 0.000 2.427 410 S HA 0.005 4.473 4.470 -0.003 0.000 0.224 410 S C 1.357 176.026 174.600 0.114 0.000 1.047 410 S CA 0.089 58.222 58.200 -0.112 0.000 0.953 410 S CB 0.080 63.144 63.200 -0.227 0.000 0.824 410 S HN 0.266 nan 8.310 nan 0.000 0.502 411 F N 2.163 122.169 119.950 0.093 0.000 2.234 411 F HA 0.222 4.747 4.527 -0.004 0.000 0.299 411 F C 1.359 177.298 175.800 0.231 0.000 1.087 411 F CA -0.779 57.315 58.000 0.156 0.000 1.340 411 F CB -1.073 38.051 39.000 0.206 0.000 1.031 411 F HN 0.245 nan 8.300 nan 0.000 0.500 412 c N -1.885 116.998 118.600 0.472 0.000 3.044 412 c HA 0.721 5.289 4.570 -0.003 0.000 0.315 412 c C -0.794 173.597 174.090 0.502 0.000 1.320 412 c CA -1.236 55.353 56.329 0.433 0.000 1.582 412 c CB 1.354 44.130 42.510 0.443 0.000 2.039 412 c HN 0.366 nan 8.230 nan 0.000 0.466 413 Y N -1.736 118.738 120.300 0.290 0.000 2.544 413 Y HA 0.676 5.225 4.550 -0.002 0.000 0.342 413 Y C -3.321 172.710 175.900 0.219 0.000 1.062 413 Y CA -2.896 55.392 58.100 0.313 0.000 1.023 413 Y CB 0.581 39.172 38.460 0.218 0.000 1.308 413 Y HN 0.406 nan 8.280 nan 0.000 0.457 414 P HA 0.128 nan 4.420 nan 0.000 0.269 414 P C 0.331 177.792 177.300 0.267 0.000 1.263 414 P CA 0.290 63.431 63.100 0.067 0.000 0.813 414 P CB 1.191 32.929 31.700 0.062 0.000 0.868 415 S N 2.355 118.027 115.700 -0.047 0.000 2.441 415 S HA 0.171 4.639 4.470 -0.003 0.000 0.224 415 S C 0.572 175.281 174.600 0.181 0.000 1.043 415 S CA 0.307 58.565 58.200 0.096 0.000 0.948 415 S CB -0.042 63.043 63.200 -0.192 0.000 0.810 415 S HN 0.210 nan 8.310 nan 0.000 0.504 416 V N 1.161 121.145 119.914 0.116 0.000 3.048 416 V HA 0.542 4.660 4.120 -0.003 0.000 0.303 416 V C -1.334 174.863 176.094 0.172 0.000 1.214 416 V CA -0.838 61.481 62.300 0.031 0.000 0.984 416 V CB 1.973 33.524 31.823 -0.454 0.000 1.054 416 V HN 0.380 nan 8.190 nan 0.000 0.430 417 I N 2.851 123.522 120.570 0.168 0.000 2.512 417 I HA 0.480 4.648 4.170 -0.003 0.000 0.287 417 I C -1.083 175.042 176.117 0.013 0.000 1.069 417 I CA -0.535 60.790 61.300 0.042 0.000 1.056 417 I CB 2.177 40.097 38.000 -0.132 0.000 1.229 417 I HN 0.632 nan 8.210 nan 0.000 0.429 418 Q N 6.598 126.392 119.800 -0.009 0.000 2.381 418 Q HA 0.355 4.693 4.340 -0.003 0.000 0.263 418 Q C -1.318 174.531 176.000 -0.252 0.000 1.030 418 Q CA -0.419 55.253 55.803 -0.219 0.000 0.772 418 Q CB 1.171 29.743 28.738 -0.278 0.000 1.232 418 Q HN 0.389 nan 8.270 nan 0.000 0.476 419 K N 3.757 124.019 120.400 -0.229 0.000 2.300 419 K HA 0.141 4.459 4.320 -0.003 0.000 0.264 419 K C -0.144 176.387 176.600 -0.116 0.000 1.083 419 K CA -0.227 56.010 56.287 -0.084 0.000 0.958 419 K CB 0.493 32.988 32.500 -0.009 0.000 1.318 419 K HN 0.705 nan 8.250 nan 0.000 0.448 420 W N 0.991 122.334 121.300 0.072 0.000 2.364 420 W HA -0.175 4.484 4.660 -0.002 0.000 0.281 420 W C 1.887 178.427 176.519 0.035 0.000 1.219 420 W CA 0.792 58.171 57.345 0.057 0.000 1.220 420 W CB 0.081 29.581 29.460 0.067 0.000 1.127 420 W HN 0.468 nan 8.180 nan 0.000 0.556 421 S N 0.254 116.091 115.700 0.227 0.000 2.442 421 S HA -0.073 4.395 4.470 -0.003 0.000 0.236 421 S C 1.469 176.111 174.600 0.069 0.000 1.007 421 S CA 0.754 59.033 58.200 0.132 0.000 0.965 421 S CB -0.285 62.985 63.200 0.116 0.000 0.773 421 S HN 0.222 nan 8.310 nan 0.000 0.504 422 L N 0.898 122.148 121.223 0.045 0.000 2.667 422 L HA 0.254 4.592 4.340 -0.003 0.000 0.232 422 L C 0.204 177.054 176.870 -0.033 0.000 1.138 422 L CA -0.153 54.685 54.840 -0.003 0.000 0.921 422 L CB -0.244 41.806 42.059 -0.014 0.000 1.180 422 L HN 0.116 nan 8.230 nan 0.000 0.487 423 D N 1.291 121.694 120.400 0.005 0.000 2.371 423 D HA -0.021 4.617 4.640 -0.003 0.000 0.256 423 D C 1.474 177.749 176.300 -0.042 0.000 1.193 423 D CA -0.051 53.949 54.000 -0.000 0.000 0.881 423 D CB 0.986 41.897 40.800 0.185 0.000 1.143 423 D HN 0.180 nan 8.370 nan 0.000 0.473 424 K N 2.340 122.635 120.400 -0.176 0.000 2.286 424 K HA -0.249 4.069 4.320 -0.003 0.000 0.203 424 K C 0.730 177.105 176.600 -0.376 0.000 1.045 424 K CA 1.436 57.522 56.287 -0.334 0.000 0.935 424 K CB -0.201 31.972 32.500 -0.545 0.000 0.737 424 K HN 0.575 nan 8.250 nan 0.000 0.460 425 Y N 0.071 120.403 120.300 0.052 0.000 2.500 425 Y HA 0.274 4.822 4.550 -0.004 0.000 0.284 425 Y C 2.694 178.621 175.900 0.044 0.000 1.118 425 Y CA 0.036 58.168 58.100 0.052 0.000 1.241 425 Y CB 0.187 38.689 38.460 0.070 0.000 1.171 425 Y HN 0.119 nan 8.280 nan 0.000 0.540 426 A N 0.316 123.261 122.820 0.210 0.000 1.897 426 A HA -0.120 4.198 4.320 -0.003 0.000 0.215 426 A C 1.531 179.089 177.584 -0.042 0.000 1.181 426 A CA 1.624 53.729 52.037 0.114 0.000 0.620 426 A CB -0.619 18.503 19.000 0.203 0.000 0.821 426 A HN 0.538 nan 8.150 nan 0.000 0.443 427 M N -2.953 116.632 119.600 -0.025 0.000 2.856 427 M HA -0.201 4.277 4.480 -0.003 0.000 0.189 427 M C 0.406 176.591 176.300 -0.192 0.000 0.612 427 M CA 0.720 55.961 55.300 -0.098 0.000 0.673 427 M CB -2.165 30.362 32.600 -0.121 0.000 2.440 427 M HN 0.906 nan 8.290 nan 0.000 0.437 428 G N -1.724 106.978 108.800 -0.162 0.000 2.489 428 G HA2 0.541 4.499 3.960 -0.003 0.000 0.291 428 G HA3 0.541 4.499 3.960 -0.003 0.000 0.291 428 G C 0.003 174.936 174.900 0.056 0.000 1.487 428 G CA -0.295 44.696 45.100 -0.181 0.000 0.795 428 G HN 0.263 nan 8.290 nan 0.000 0.513 429 G N -0.851 108.063 108.800 0.190 0.000 2.670 429 G HA2 0.430 4.388 3.960 -0.003 0.000 0.219 429 G HA3 0.430 4.388 3.960 -0.003 0.000 0.219 429 G C 0.322 175.314 174.900 0.153 0.000 1.342 429 G CA 0.304 45.527 45.100 0.204 0.000 0.902 429 G HN 0.695 nan 8.290 nan 0.000 0.553 430 I N 0.908 121.573 120.570 0.158 0.000 2.498 430 I HA 0.243 4.411 4.170 -0.003 0.000 0.290 430 I C -0.474 175.585 176.117 -0.098 0.000 1.032 430 I CA -0.641 60.682 61.300 0.039 0.000 1.073 430 I CB 2.409 40.379 38.000 -0.051 0.000 1.251 430 I HN -0.014 nan 8.210 nan 0.000 0.426 431 T N 4.064 118.405 114.554 -0.354 0.000 2.822 431 T HA 0.079 4.427 4.350 -0.003 0.000 0.288 431 T C 0.051 174.469 174.700 -0.471 0.000 0.991 431 T CA 0.427 62.009 62.100 -0.864 0.000 1.176 431 T CB -0.165 68.183 68.868 -0.868 0.000 0.951 431 T HN 0.576 nan 8.240 nan 0.000 0.526 432 T N 4.666 119.044 114.554 -0.294 0.000 3.089 432 T HA 0.319 4.667 4.350 -0.003 0.000 0.340 432 T C -0.059 174.816 174.700 0.290 0.000 1.008 432 T CA -0.534 61.590 62.100 0.039 0.000 1.096 432 T CB 0.145 69.077 68.868 0.107 0.000 1.024 432 T HN 0.473 nan 8.240 nan 0.000 0.477 433 F N 3.209 123.154 119.950 -0.009 0.000 2.538 433 F HA 0.209 4.734 4.527 -0.004 0.000 0.371 433 F C 1.811 177.691 175.800 0.135 0.000 1.087 433 F CA -0.693 57.288 58.000 -0.033 0.000 1.250 433 F CB 0.835 39.576 39.000 -0.432 0.000 1.110 433 F HN 0.434 nan 8.300 nan 0.000 0.570 434 T N 1.730 116.465 114.554 0.301 0.000 2.881 434 T HA 0.307 4.655 4.350 -0.003 0.000 0.278 434 T C -2.665 172.199 174.700 0.274 0.000 0.982 434 T CA -2.418 59.832 62.100 0.250 0.000 0.989 434 T CB 1.164 70.119 68.868 0.145 0.000 1.058 434 T HN 0.173 nan 8.240 nan 0.000 0.529 435 P HA 0.020 nan 4.420 nan 0.000 0.263 435 P C -0.314 177.188 177.300 0.336 0.000 1.175 435 P CA 0.574 63.839 63.100 0.275 0.000 0.761 435 P CB -0.259 31.611 31.700 0.284 0.000 0.794 436 Y N -0.424 119.944 120.300 0.112 0.000 4.779 436 Y HA -0.332 4.216 4.550 -0.003 0.000 0.284 436 Y C 1.891 177.747 175.900 -0.073 0.000 0.973 436 Y CA 1.417 59.518 58.100 0.003 0.000 1.792 436 Y CB -2.181 36.208 38.460 -0.119 0.000 1.120 436 Y HN 0.459 nan 8.280 nan 0.000 0.450 437 Q N -0.525 119.314 119.800 0.065 0.000 2.167 437 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 437 Q C 1.642 177.538 176.000 -0.174 0.000 0.970 437 Q CA 1.733 57.409 55.803 -0.212 0.000 0.855 437 Q CB -0.296 28.220 28.738 -0.369 0.000 0.911 437 Q HN 0.614 nan 8.270 nan 0.000 0.438 438 F N 1.848 121.945 119.950 0.244 0.000 2.075 438 F HA -0.238 4.287 4.527 -0.003 0.000 0.297 438 F C 2.736 178.655 175.800 0.199 0.000 1.113 438 F CA 1.721 59.966 58.000 0.408 0.000 1.218 438 F CB -0.192 39.033 39.000 0.376 0.000 0.984 438 F HN 0.153 nan 8.300 nan 0.000 0.472 439 Q N -1.082 118.903 119.800 0.308 0.000 2.230 439 Q HA -0.216 4.122 4.340 -0.003 0.000 0.202 439 Q C 1.605 177.679 176.000 0.124 0.000 0.963 439 Q CA 1.809 57.722 55.803 0.184 0.000 0.866 439 Q CB -0.654 28.159 28.738 0.126 0.000 0.931 439 Q HN 0.475 nan 8.270 nan 0.000 0.452 440 H N -0.466 118.524 119.070 -0.134 0.000 2.486 440 H HA 0.178 4.732 4.556 -0.003 0.000 0.287 440 H C 0.672 175.802 175.328 -0.329 0.000 1.010 440 H CA 0.828 56.664 56.048 -0.352 0.000 1.324 440 H CB 0.223 29.567 29.762 -0.696 0.000 1.446 440 H HN 0.281 nan 8.280 nan 0.000 0.537 441 F N -1.530 118.345 119.950 -0.125 0.000 2.727 441 F HA 0.142 4.667 4.527 -0.003 0.000 0.302 441 F C 2.333 178.091 175.800 -0.071 0.000 1.107 441 F CA -0.076 57.787 58.000 -0.229 0.000 1.277 441 F CB 0.437 39.210 39.000 -0.378 0.000 1.079 441 F HN -0.013 nan 8.300 nan 0.000 0.594 442 S N 0.668 116.512 115.700 0.241 0.000 2.359 442 S HA -0.223 4.245 4.470 -0.003 0.000 0.223 442 S C 1.479 176.196 174.600 0.196 0.000 1.039 442 S CA 1.956 60.342 58.200 0.310 0.000 1.042 442 S CB -0.317 63.108 63.200 0.375 0.000 0.915 442 S HN 0.329 nan 8.310 nan 0.000 0.439 443 D N 0.942 121.424 120.400 0.137 0.000 2.097 443 D HA -0.026 4.612 4.640 -0.003 0.000 0.195 443 D C -0.653 175.677 176.300 0.050 0.000 0.989 443 D CA 1.104 55.157 54.000 0.088 0.000 0.827 443 D CB -1.782 39.059 40.800 0.068 0.000 0.966 443 D HN 0.324 nan 8.370 nan 0.000 0.456 444 P HA -0.051 nan 4.420 nan 0.000 0.218 444 P C 1.655 178.918 177.300 -0.062 0.000 1.149 444 P CA 0.739 63.824 63.100 -0.025 0.000 0.817 444 P CB 0.039 31.722 31.700 -0.027 0.000 0.785 445 L N -1.158 120.072 121.223 0.012 0.000 2.072 445 L HA -0.094 4.244 4.340 -0.003 0.000 0.205 445 L C 2.404 179.281 176.870 0.011 0.000 1.079 445 L CA 2.062 56.929 54.840 0.045 0.000 0.752 445 L CB -1.492 40.703 42.059 0.226 0.000 0.906 445 L HN 0.117 nan 8.230 nan 0.000 0.436 446 T N -2.365 112.218 114.554 0.049 0.000 3.043 446 T HA 0.187 4.535 4.350 -0.003 0.000 0.263 446 T C 0.996 175.741 174.700 0.075 0.000 1.094 446 T CA 0.272 62.410 62.100 0.062 0.000 1.127 446 T CB -0.248 68.668 68.868 0.081 0.000 0.905 446 T HN 0.191 nan 8.240 nan 0.000 0.490 447 A N 2.422 125.259 122.820 0.029 0.000 2.531 447 A HA 0.509 4.827 4.320 -0.003 0.000 0.236 447 A C 0.851 178.461 177.584 0.043 0.000 1.062 447 A CA -0.193 51.856 52.037 0.019 0.000 0.760 447 A CB -0.049 18.942 19.000 -0.015 0.000 0.995 447 A HN 0.726 nan 8.150 nan 0.000 0.501 448 S N 1.424 117.113 115.700 -0.018 0.000 2.672 448 S HA 0.562 5.030 4.470 -0.003 0.000 0.276 448 S C -0.300 174.247 174.600 -0.089 0.000 1.207 448 S CA -0.565 57.549 58.200 -0.142 0.000 1.002 448 S CB 1.265 64.031 63.200 -0.723 0.000 0.998 448 S HN 0.797 nan 8.310 nan 0.000 0.542 449 Q N 0.565 120.333 119.800 -0.053 0.000 2.397 449 Q HA 0.495 4.833 4.340 -0.003 0.000 0.260 449 Q C 0.569 176.557 176.000 -0.019 0.000 1.002 449 Q CA 0.173 55.970 55.803 -0.009 0.000 0.716 449 Q CB 0.363 29.132 28.738 0.052 0.000 1.258 449 Q HN 1.313 nan 8.270 nan 0.000 0.477 450 G N 3.283 112.066 108.800 -0.029 0.000 2.565 450 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.295 450 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.295 450 G C 0.295 175.222 174.900 0.045 0.000 1.165 450 G CA 0.320 45.432 45.100 0.019 0.000 0.977 450 G HN 0.663 nan 8.290 nan 0.000 0.546 451 R N 0.145 120.711 120.500 0.111 0.000 2.359 451 R HA 0.399 4.737 4.340 -0.003 0.000 0.231 451 R C 0.458 176.951 176.300 0.322 0.000 0.913 451 R CA 0.001 56.275 56.100 0.290 0.000 1.075 451 R CB 0.132 30.476 30.300 0.072 0.000 1.087 451 R HN 0.426 nan 8.270 nan 0.000 0.515 452 I N 1.314 121.945 120.570 0.102 0.000 2.312 452 I HA 0.230 4.398 4.170 -0.003 0.000 0.290 452 I C -0.630 175.401 176.117 -0.144 0.000 1.008 452 I CA -0.749 60.576 61.300 0.041 0.000 1.226 452 I CB 0.655 38.687 38.000 0.054 0.000 1.371 452 I HN -0.089 nan 8.210 nan 0.000 0.468 453 Y N 5.586 125.785 120.300 -0.169 0.000 2.567 453 Y HA 0.623 5.171 4.550 -0.004 0.000 0.333 453 Y C -0.449 175.221 175.900 -0.385 0.000 1.106 453 Y CA -0.872 57.168 58.100 -0.099 0.000 1.157 453 Y CB 1.444 39.882 38.460 -0.038 0.000 1.277 453 Y HN 0.263 nan 8.280 nan 0.000 0.490 454 F N 0.421 120.471 119.950 0.166 0.000 2.565 454 F HA 0.804 5.329 4.527 -0.004 0.000 0.313 454 F C -0.068 175.742 175.800 0.016 0.000 1.091 454 F CA -0.867 57.192 58.000 0.098 0.000 0.915 454 F CB 1.870 40.922 39.000 0.087 0.000 1.208 454 F HN 0.533 nan 8.300 nan 0.000 0.453 455 A N 1.259 124.152 122.820 0.121 0.000 2.569 455 A HA 1.003 5.321 4.320 -0.003 0.000 0.290 455 A C -0.372 177.167 177.584 -0.075 0.000 1.136 455 A CA -0.377 51.653 52.037 -0.011 0.000 0.710 455 A CB 1.712 20.710 19.000 -0.004 0.000 1.303 455 A HN 1.738 nan 8.150 nan 0.000 0.413 456 G N -0.867 107.866 108.800 -0.112 0.000 2.362 456 G HA2 0.266 4.224 3.960 -0.003 0.000 0.656 456 G HA3 0.266 4.224 3.960 -0.003 0.000 0.656 456 G C 0.312 175.149 174.900 -0.106 0.000 1.376 456 G CA 0.385 45.447 45.100 -0.064 0.000 0.971 456 G HN 1.181 nan 8.290 nan 0.000 0.636 457 E N -0.679 119.540 120.200 0.031 0.000 2.086 457 E HA -0.303 4.045 4.350 -0.003 0.000 0.200 457 E C 2.080 178.731 176.600 0.084 0.000 1.012 457 E CA 2.629 59.070 56.400 0.069 0.000 0.812 457 E CB -0.313 29.443 29.700 0.095 0.000 0.743 457 E HN 0.869 nan 8.360 nan 0.000 0.453 458 Y N 0.225 120.555 120.300 0.050 0.000 2.483 458 Y HA -0.040 4.508 4.550 -0.003 0.000 0.291 458 Y C 2.162 178.152 175.900 0.150 0.000 1.143 458 Y CA 1.329 59.427 58.100 -0.004 0.000 1.289 458 Y CB -0.788 37.703 38.460 0.052 0.000 0.983 458 Y HN 0.057 nan 8.280 nan 0.000 0.556 459 T N -2.127 112.182 114.554 -0.408 0.000 3.060 459 T HA 0.537 4.885 4.350 -0.003 0.000 0.249 459 T C 0.885 175.565 174.700 -0.034 0.000 1.079 459 T CA 0.020 61.985 62.100 -0.225 0.000 1.013 459 T CB -0.470 68.190 68.868 -0.346 0.000 0.975 459 T HN 0.468 nan 8.240 nan 0.000 0.518 460 A N 1.269 124.089 122.820 0.000 0.000 2.332 460 A HA 0.416 4.734 4.320 -0.003 0.000 0.258 460 A C 1.363 178.955 177.584 0.012 0.000 1.087 460 A CA -0.494 51.547 52.037 0.007 0.000 0.802 460 A CB 0.363 19.372 19.000 0.014 0.000 1.042 460 A HN 0.423 nan 8.150 nan 0.000 0.489 461 Q N -0.367 119.421 119.800 -0.020 0.000 2.224 461 Q HA 0.039 4.377 4.340 -0.003 0.000 0.203 461 Q C 0.586 176.505 176.000 -0.134 0.000 0.970 461 Q CA 1.260 57.045 55.803 -0.029 0.000 0.865 461 Q CB -0.045 28.687 28.738 -0.010 0.000 0.922 461 Q HN 0.788 nan 8.270 nan 0.000 0.445 462 A N 0.459 123.192 122.820 -0.146 0.000 2.386 462 A HA 0.525 4.843 4.320 -0.003 0.000 0.311 462 A C -1.283 176.239 177.584 -0.102 0.000 1.068 462 A CA -0.796 51.134 52.037 -0.178 0.000 0.743 462 A CB 0.816 19.785 19.000 -0.052 0.000 1.258 462 A HN 0.136 nan 8.150 nan 0.000 0.429 463 H N 0.202 119.302 119.070 0.049 0.000 2.463 463 H HA 0.553 5.107 4.556 -0.003 0.000 0.332 463 H C 1.082 176.402 175.328 -0.014 0.000 1.127 463 H CA 0.147 56.189 56.048 -0.011 0.000 1.238 463 H CB 1.562 31.263 29.762 -0.102 0.000 1.478 463 H HN 1.523 nan 8.280 nan 0.000 0.499 464 G N 1.556 110.353 108.800 -0.005 0.000 2.132 464 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.234 464 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.234 464 G C -0.736 173.724 174.900 -0.733 0.000 0.989 464 G CA -0.308 44.594 45.100 -0.329 0.000 0.676 464 G HN 0.568 nan 8.290 nan 0.000 0.522 465 W N -0.978 120.358 121.300 0.060 0.000 2.900 465 W HA 0.660 5.319 4.660 -0.003 0.000 0.336 465 W C 1.237 177.757 176.519 0.003 0.000 1.064 465 W CA -1.178 56.205 57.345 0.063 0.000 1.237 465 W CB 0.724 30.238 29.460 0.090 0.000 1.391 465 W HN -0.053 nan 8.180 nan 0.000 0.468 466 I N 1.006 121.718 120.570 0.235 0.000 2.194 466 I HA -0.336 3.832 4.170 -0.003 0.000 0.246 466 I C 2.022 178.197 176.117 0.096 0.000 1.093 466 I CA 1.915 63.290 61.300 0.125 0.000 1.355 466 I CB -0.222 37.852 38.000 0.122 0.000 1.046 466 I HN 0.575 nan 8.210 nan 0.000 0.413 467 D N 0.239 120.696 120.400 0.094 0.000 2.106 467 D HA -0.242 4.396 4.640 -0.003 0.000 0.191 467 D C 2.309 178.578 176.300 -0.051 0.000 0.997 467 D CA 1.889 55.865 54.000 -0.040 0.000 0.834 467 D CB 0.010 40.578 40.800 -0.386 0.000 0.956 467 D HN 0.107 nan 8.370 nan 0.000 0.448 468 S N -1.710 113.945 115.700 -0.075 0.000 2.383 468 S HA -0.122 4.346 4.470 -0.003 0.000 0.227 468 S C 1.940 176.525 174.600 -0.025 0.000 1.026 468 S CA 1.694 59.869 58.200 -0.042 0.000 0.981 468 S CB -0.496 62.693 63.200 -0.018 0.000 0.818 468 S HN 0.329 nan 8.310 nan 0.000 0.472 469 T N 2.293 116.852 114.554 0.007 0.000 2.746 469 T HA 0.039 4.387 4.350 -0.003 0.000 0.267 469 T C 1.679 176.357 174.700 -0.037 0.000 1.039 469 T CA 1.378 63.473 62.100 -0.007 0.000 1.142 469 T CB -0.311 68.564 68.868 0.012 0.000 0.866 469 T HN 0.379 nan 8.240 nan 0.000 0.444 470 I N 0.736 121.289 120.570 -0.028 0.000 2.226 470 I HA -0.183 3.985 4.170 -0.003 0.000 0.245 470 I C 2.675 178.748 176.117 -0.074 0.000 1.100 470 I CA 1.289 62.564 61.300 -0.041 0.000 1.374 470 I CB -0.300 37.699 38.000 -0.001 0.000 1.057 470 I HN 0.179 nan 8.210 nan 0.000 0.413 471 K N 0.827 121.162 120.400 -0.109 0.000 2.103 471 K HA -0.205 4.113 4.320 -0.003 0.000 0.207 471 K C 2.317 178.689 176.600 -0.380 0.000 1.048 471 K CA 1.855 57.974 56.287 -0.282 0.000 0.930 471 K CB -0.037 32.306 32.500 -0.262 0.000 0.716 471 K HN 0.406 nan 8.250 nan 0.000 0.444 472 S N -0.670 114.901 115.700 -0.216 0.000 2.402 472 S HA -0.077 4.391 4.470 -0.003 0.000 0.229 472 S C 2.100 176.621 174.600 -0.131 0.000 1.021 472 S CA 1.096 59.191 58.200 -0.174 0.000 0.974 472 S CB -0.462 62.672 63.200 -0.111 0.000 0.800 472 S HN 0.412 nan 8.310 nan 0.000 0.484 473 G N 1.784 110.523 108.800 -0.102 0.000 2.394 473 G HA2 0.068 4.026 3.960 -0.003 0.000 0.215 473 G HA3 0.068 4.026 3.960 -0.003 0.000 0.215 473 G C 1.467 176.341 174.900 -0.043 0.000 1.165 473 G CA 0.683 45.749 45.100 -0.058 0.000 0.784 473 G HN 0.504 nan 8.290 nan 0.000 0.535 474 L N -0.120 121.068 121.223 -0.058 0.000 2.093 474 L HA 0.001 4.339 4.340 -0.003 0.000 0.208 474 L C 2.889 179.819 176.870 0.100 0.000 1.085 474 L CA 1.064 55.936 54.840 0.053 0.000 0.755 474 L CB -0.377 41.764 42.059 0.136 0.000 0.904 474 L HN 0.197 nan 8.230 nan 0.000 0.435 475 R N 0.649 121.064 120.500 -0.141 0.000 2.073 475 R HA -0.177 4.161 4.340 -0.003 0.000 0.234 475 R C 2.367 178.717 176.300 0.082 0.000 1.134 475 R CA 1.571 57.677 56.100 0.010 0.000 0.952 475 R CB -0.252 29.925 30.300 -0.205 0.000 0.850 475 R HN 0.307 nan 8.270 nan 0.000 0.433 476 A N 0.754 123.584 122.820 0.017 0.000 1.902 476 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 476 A C 2.368 179.877 177.584 -0.126 0.000 1.181 476 A CA 1.701 53.742 52.037 0.006 0.000 0.623 476 A CB -0.768 18.247 19.000 0.025 0.000 0.818 476 A HN 0.570 nan 8.150 nan 0.000 0.443 477 A N -0.330 122.443 122.820 -0.078 0.000 1.877 477 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 477 A C 2.277 179.793 177.584 -0.114 0.000 1.186 477 A CA 1.745 53.714 52.037 -0.114 0.000 0.620 477 A CB -0.531 18.456 19.000 -0.021 0.000 0.822 477 A HN 0.549 nan 8.150 nan 0.000 0.443 478 R N -0.411 120.093 120.500 0.007 0.000 2.081 478 R HA -0.173 4.165 4.340 -0.003 0.000 0.235 478 R C 1.377 177.643 176.300 -0.057 0.000 1.131 478 R CA 1.882 57.993 56.100 0.019 0.000 0.960 478 R CB -0.392 29.990 30.300 0.135 0.000 0.856 478 R HN 0.454 nan 8.270 nan 0.000 0.436 479 D N -0.089 120.274 120.400 -0.061 0.000 2.117 479 D HA -0.125 4.513 4.640 -0.003 0.000 0.197 479 D C 1.935 178.036 176.300 -0.332 0.000 0.987 479 D CA 1.087 55.036 54.000 -0.085 0.000 0.829 479 D CB -0.121 40.723 40.800 0.073 0.000 0.961 479 D HN 0.101 nan 8.370 nan 0.000 0.460 480 V N 1.191 120.731 119.914 -0.624 0.000 2.358 480 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 480 V C 2.197 177.920 176.094 -0.619 0.000 1.047 480 V CA 1.481 63.227 62.300 -0.923 0.000 1.035 480 V CB -0.522 30.729 31.823 -0.954 0.000 0.658 480 V HN 0.134 nan 8.190 nan 0.000 0.452 481 N N 0.319 118.792 118.700 -0.378 0.000 2.120 481 N HA -0.139 4.599 4.740 -0.003 0.000 0.188 481 N C 1.670 177.124 175.510 -0.093 0.000 1.024 481 N CA 1.616 54.559 53.050 -0.180 0.000 0.852 481 N CB -0.280 38.177 38.487 -0.050 0.000 1.003 481 N HN 0.433 nan 8.380 nan 0.000 0.424 482 L N -0.371 120.792 121.223 -0.100 0.000 2.056 482 L HA -0.056 4.282 4.340 -0.003 0.000 0.207 482 L C 2.358 179.207 176.870 -0.034 0.000 1.078 482 L CA 1.202 56.017 54.840 -0.042 0.000 0.749 482 L CB -0.591 41.454 42.059 -0.022 0.000 0.901 482 L HN 0.204 nan 8.230 nan 0.000 0.433 483 A N 0.051 122.814 122.820 -0.095 0.000 2.015 483 A HA -0.187 4.131 4.320 -0.003 0.000 0.219 483 A C 2.483 180.089 177.584 0.037 0.000 1.163 483 A CA 1.734 53.754 52.037 -0.028 0.000 0.646 483 A CB -0.567 18.386 19.000 -0.079 0.000 0.806 483 A HN 0.528 nan 8.150 nan 0.000 0.448 484 S N -0.220 115.459 115.700 -0.035 0.000 2.453 484 S HA -0.118 4.350 4.470 -0.003 0.000 0.231 484 S C 1.489 176.164 174.600 0.126 0.000 1.005 484 S CA 1.165 59.441 58.200 0.128 0.000 0.949 484 S CB -0.289 63.017 63.200 0.176 0.000 0.774 484 S HN 0.701 nan 8.310 nan 0.000 0.510 485 E N 1.600 121.846 120.200 0.077 0.000 2.033 485 E HA 0.026 4.374 4.350 -0.003 0.000 0.189 485 E C 1.076 177.714 176.600 0.064 0.000 0.979 485 E CA 0.377 56.814 56.400 0.062 0.000 0.802 485 E CB -0.250 29.473 29.700 0.039 0.000 0.763 485 E HN 0.612 nan 8.360 nan 0.000 0.449 486 N N 0.000 118.740 118.700 0.066 0.000 1.763 486 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 486 N CA 0.000 53.091 53.050 0.068 0.000 0.885 486 N CB 0.000 38.530 38.487 0.072 0.000 1.341 486 N HN 0.000 nan 8.380 nan 0.000 0.667