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 3i5d_1_C DATA FIRST_RESID 34 DATA SEQUENCE LNRFTQALVI AYVIGYVCVY NKGYQDTDTV LSSVTTKVKG IALTNTSELG DATA SEQUENCE ERIWDVADYI IPPQEDGSFF VLTNMIITTN QTQSKcAENP TPASTcTSHR DATA SEQUENCE DcKRGFNDAR GDGVRTGRcV SYSASVKTcE VLSWcPLEKI VDPPNPPLLA DATA SEQUENCE DAENFTVLIK NNIRYPKFNF NKRNILPNIN SSYLTHcVFS RKTDPDcPIF DATA SEQUENCE RLGDIVGEAE EDFQIMAVRG GVMGVQIRWD cDLDMPQSWc VPRYTFRRLD DATA SEQUENCE NKDPDNNVAP GYNFRFAKYY KNSDGTETRT LIKGYGIRFD VMVFGQAGKF DATA SEQUENCE NIIPTLLNIG AGLALLGLVN VICDW 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.954 176.870 0.141 0.000 1.165 34 L CA 0.000 54.892 54.840 0.086 0.000 0.813 34 L CB 0.000 42.084 42.059 0.041 0.000 0.961 35 N N 0.788 119.536 118.700 0.081 0.000 2.289 35 N HA -0.012 4.728 4.740 0.000 0.000 0.184 35 N C 2.050 177.598 175.510 0.064 0.000 1.016 35 N CA 3.247 56.334 53.050 0.061 0.000 0.872 35 N CB -0.575 37.933 38.487 0.035 0.000 0.973 35 N HN 1.368 nan 8.380 nan 0.000 0.433 36 R N -0.609 119.940 120.500 0.082 0.000 2.246 36 R HA 0.350 4.691 4.340 0.000 0.000 0.199 36 R C 1.918 178.277 176.300 0.099 0.000 0.984 36 R CA 1.019 57.161 56.100 0.070 0.000 1.015 36 R CB -1.264 29.074 30.300 0.063 0.000 0.930 36 R HN 0.712 nan 8.270 nan 0.000 0.475 37 F N 1.650 121.597 119.950 -0.005 0.000 2.219 37 F HA -0.089 4.438 4.527 0.000 0.000 0.294 37 F C 2.638 178.433 175.800 -0.008 0.000 1.086 37 F CA 2.244 60.241 58.000 -0.005 0.000 1.330 37 F CB -0.092 38.903 39.000 -0.007 0.000 1.047 37 F HN 0.241 nan 8.300 nan 0.000 0.495 38 T N -1.668 112.885 114.554 -0.002 0.000 2.867 38 T HA -0.129 4.221 4.350 0.000 0.000 0.268 38 T C 2.027 176.640 174.700 -0.144 0.000 1.057 38 T CA 1.563 63.593 62.100 -0.116 0.000 1.136 38 T CB -1.184 67.692 68.868 0.014 0.000 0.874 38 T HN 0.430 nan 8.240 nan 0.000 0.466 39 Q N 0.975 120.728 119.800 -0.079 0.000 2.167 39 Q HA 0.392 4.733 4.340 0.000 0.000 0.202 39 Q C 2.525 178.474 176.000 -0.084 0.000 0.970 39 Q CA 1.700 57.466 55.803 -0.061 0.000 0.855 39 Q CB -1.156 27.568 28.738 -0.024 0.000 0.911 39 Q HN 0.942 nan 8.270 nan 0.000 0.438 40 A N -0.621 122.119 122.820 -0.134 0.000 2.123 40 A HA 0.329 4.650 4.320 0.000 0.000 0.214 40 A C 2.161 179.629 177.584 -0.194 0.000 1.152 40 A CA 1.224 53.176 52.037 -0.141 0.000 0.728 40 A CB -0.087 18.833 19.000 -0.133 0.000 0.814 40 A HN 0.574 nan 8.150 nan 0.000 0.464 41 L N 0.288 121.340 121.223 -0.285 0.000 2.102 41 L HA -0.025 4.315 4.340 0.000 0.000 0.202 41 L C 2.476 179.293 176.870 -0.088 0.000 1.076 41 L CA 2.114 56.801 54.840 -0.256 0.000 0.761 41 L CB -0.333 41.500 42.059 -0.377 0.000 0.921 41 L HN 0.294 nan 8.230 nan 0.000 0.444 42 V N -2.059 117.804 119.914 -0.085 0.000 2.548 42 V HA -0.191 3.929 4.120 0.000 0.000 0.249 42 V C 2.367 178.515 176.094 0.090 0.000 1.055 42 V CA 1.860 64.154 62.300 -0.011 0.000 1.065 42 V CB -1.044 30.737 31.823 -0.071 0.000 0.681 42 V HN 0.500 nan 8.190 nan 0.000 0.462 43 I N 0.958 121.545 120.570 0.027 0.000 2.315 43 I HA -0.106 4.064 4.170 0.000 0.000 0.248 43 I C 2.448 178.593 176.117 0.047 0.000 1.117 43 I CA 1.639 62.960 61.300 0.035 0.000 1.404 43 I CB -0.286 37.715 38.000 0.001 0.000 1.071 43 I HN 0.386 nan 8.210 nan 0.000 0.419 44 A N -0.794 122.047 122.820 0.035 0.000 2.169 44 A HA -0.180 4.140 4.320 0.000 0.000 0.212 44 A C 1.992 179.632 177.584 0.093 0.000 1.153 44 A CA 0.581 52.641 52.037 0.037 0.000 0.756 44 A CB -0.643 18.356 19.000 -0.001 0.000 0.813 44 A HN 0.687 nan 8.150 nan 0.000 0.471 45 Y N 0.397 120.694 120.300 -0.005 0.000 2.301 45 Y HA -0.034 4.516 4.550 0.000 0.000 0.295 45 Y C 2.133 178.104 175.900 0.118 0.000 1.119 45 Y CA 1.679 59.794 58.100 0.024 0.000 1.162 45 Y CB 0.041 38.473 38.460 -0.046 0.000 1.046 45 Y HN 0.150 nan 8.280 nan 0.000 0.538 46 V N -0.877 119.159 119.914 0.202 0.000 2.283 46 V HA -0.144 3.976 4.120 0.000 0.000 0.239 46 V C 2.097 178.218 176.094 0.044 0.000 1.035 46 V CA 1.774 64.141 62.300 0.111 0.000 1.018 46 V CB -1.067 30.869 31.823 0.188 0.000 0.658 46 V HN 0.385 nan 8.190 nan 0.000 0.459 47 I N 1.735 122.332 120.570 0.044 0.000 2.226 47 I HA -0.060 4.110 4.170 0.000 0.000 0.245 47 I C 2.688 178.803 176.117 -0.003 0.000 1.100 47 I CA 1.843 63.146 61.300 0.005 0.000 1.374 47 I CB -0.989 37.006 38.000 -0.009 0.000 1.057 47 I HN 0.494 nan 8.210 nan 0.000 0.413 48 G N -0.504 108.306 108.800 0.017 0.000 2.411 48 G HA2 -0.232 3.728 3.960 0.000 0.000 0.213 48 G HA3 -0.232 3.728 3.960 0.000 0.000 0.213 48 G C 1.527 176.451 174.900 0.041 0.000 1.166 48 G CA 0.360 45.474 45.100 0.024 0.000 0.802 48 G HN 0.335 nan 8.290 nan 0.000 0.533 49 Y N 0.089 120.313 120.300 -0.126 0.000 2.222 49 Y HA 0.290 4.840 4.550 0.000 0.000 0.290 49 Y C 2.448 178.288 175.900 -0.100 0.000 1.123 49 Y CA 0.998 58.993 58.100 -0.174 0.000 1.120 49 Y CB -0.219 38.012 38.460 -0.382 0.000 1.060 49 Y HN -0.034 nan 8.280 nan 0.000 0.508 50 V N -0.224 119.595 119.914 -0.158 0.000 3.510 50 V HA -0.090 4.030 4.120 0.000 0.000 0.270 50 V C 0.720 176.793 176.094 -0.035 0.000 1.201 50 V CA 1.345 63.551 62.300 -0.157 0.000 1.166 50 V CB -0.843 30.969 31.823 -0.019 0.000 0.825 50 V HN 0.749 nan 8.190 nan 0.000 0.484 51 C N -1.568 117.739 119.300 0.011 0.000 3.385 51 C HA 0.355 4.815 4.460 0.000 0.000 0.288 51 C C 1.713 176.804 174.990 0.168 0.000 1.429 51 C CA 0.430 59.536 59.018 0.148 0.000 1.778 51 C CB -0.186 27.600 27.740 0.076 0.000 2.503 51 C HN 0.572 nan 8.230 nan 0.000 0.646 52 V N -3.124 116.828 119.914 0.064 0.000 3.177 52 V HA 0.229 4.349 4.120 0.000 0.000 0.220 52 V C 1.641 177.737 176.094 0.003 0.000 1.395 52 V CA 0.487 62.823 62.300 0.059 0.000 1.317 52 V CB -0.931 30.907 31.823 0.024 0.000 1.148 52 V HN 0.246 nan 8.190 nan 0.000 0.499 53 Y N 3.130 123.321 120.300 -0.183 0.000 2.200 53 Y HA 0.007 4.557 4.550 0.000 0.000 0.290 53 Y C 2.627 178.360 175.900 -0.278 0.000 1.137 53 Y CA 3.045 60.990 58.100 -0.259 0.000 1.163 53 Y CB -0.432 37.771 38.460 -0.428 0.000 0.988 53 Y HN 0.503 nan 8.280 nan 0.000 0.518 54 N N -0.435 118.153 118.700 -0.187 0.000 2.356 54 N HA 0.148 4.888 4.740 0.000 0.000 0.178 54 N C 1.144 176.581 175.510 -0.122 0.000 1.075 54 N CA 0.872 53.821 53.050 -0.169 0.000 0.889 54 N CB -0.418 37.981 38.487 -0.145 0.000 0.999 54 N HN 0.361 nan 8.380 nan 0.000 0.464 55 K N -0.131 120.232 120.400 -0.062 0.000 3.156 55 K HA -0.106 4.214 4.320 0.000 0.000 0.266 55 K C 1.361 177.848 176.600 -0.188 0.000 0.966 55 K CA 1.248 57.494 56.287 -0.068 0.000 0.719 55 K CB -2.833 29.551 32.500 -0.193 0.000 1.333 55 K HN 1.413 nan 8.250 nan 0.000 0.468 56 G N -0.547 108.248 108.800 -0.008 0.000 2.776 56 G HA2 0.189 4.149 3.960 0.000 0.000 0.209 56 G HA3 0.189 4.149 3.960 0.000 0.000 0.209 56 G C 1.106 176.009 174.900 0.005 0.000 1.145 56 G CA 1.045 46.135 45.100 -0.017 0.000 0.791 56 G HN 1.445 nan 8.290 nan 0.000 0.530 57 Y N -0.778 119.514 120.300 -0.013 0.000 2.490 57 Y HA 0.456 5.007 4.550 0.000 0.000 0.281 57 Y C 0.979 176.837 175.900 -0.071 0.000 1.174 57 Y CA -0.810 57.283 58.100 -0.012 0.000 1.295 57 Y CB -0.121 38.400 38.460 0.102 0.000 1.062 57 Y HN 0.129 nan 8.280 nan 0.000 0.522 58 Q N 1.566 121.085 119.800 -0.468 0.000 2.226 58 Q HA 0.458 4.798 4.340 0.000 0.000 0.256 58 Q C -0.517 175.381 176.000 -0.170 0.000 0.962 58 Q CA -0.031 55.556 55.803 -0.360 0.000 0.887 58 Q CB 1.314 29.778 28.738 -0.457 0.000 1.282 58 Q HN 0.541 nan 8.270 nan 0.000 0.449 59 D N 0.519 120.878 120.400 -0.070 0.000 2.210 59 D HA 0.553 5.193 4.640 0.000 0.000 0.249 59 D C 0.054 176.435 176.300 0.136 0.000 1.078 59 D CA 0.068 54.090 54.000 0.037 0.000 0.875 59 D CB 1.000 41.855 40.800 0.091 0.000 1.175 59 D HN 0.670 nan 8.370 nan 0.000 0.440 60 T N -0.322 114.272 114.554 0.067 0.000 2.899 60 T HA 0.533 4.883 4.350 0.000 0.000 0.284 60 T C -0.333 174.398 174.700 0.050 0.000 1.004 60 T CA -0.275 61.871 62.100 0.076 0.000 1.043 60 T CB 0.811 69.699 68.868 0.032 0.000 1.013 60 T HN 0.516 nan 8.240 nan 0.000 0.518 61 D N 0.512 120.960 120.400 0.080 0.000 2.931 61 D HA 0.390 5.030 4.640 0.000 0.000 0.215 61 D C -0.031 176.413 176.300 0.239 0.000 1.297 61 D CA -0.179 53.844 54.000 0.038 0.000 0.892 61 D CB 1.313 41.973 40.800 -0.234 0.000 1.642 61 D HN 0.667 nan 8.370 nan 0.000 0.560 62 T N -0.461 114.199 114.554 0.177 0.000 2.882 62 T HA 0.557 4.907 4.350 0.000 0.000 0.287 62 T C 0.420 175.206 174.700 0.143 0.000 1.014 62 T CA -0.661 61.556 62.100 0.195 0.000 1.049 62 T CB 0.966 69.896 68.868 0.103 0.000 1.001 62 T HN 0.112 nan 8.240 nan 0.000 0.525 63 V N 2.376 122.307 119.914 0.028 0.000 2.583 63 V HA 0.313 4.433 4.120 0.000 0.000 0.287 63 V C 0.153 176.116 176.094 -0.218 0.000 1.051 63 V CA -0.880 61.238 62.300 -0.303 0.000 1.010 63 V CB 0.958 32.587 31.823 -0.323 0.000 0.988 63 V HN 0.781 nan 8.190 nan 0.000 0.478 64 L N 4.819 125.863 121.223 -0.297 0.000 2.264 64 L HA 0.513 4.853 4.340 0.000 0.000 0.287 64 L C 0.180 176.912 176.870 -0.230 0.000 1.039 64 L CA 0.775 55.496 54.840 -0.198 0.000 0.829 64 L CB 0.971 42.933 42.059 -0.162 0.000 1.211 64 L HN 0.741 nan 8.230 nan 0.000 0.427 65 S N 2.991 118.596 115.700 -0.158 0.000 2.638 65 S HA 0.831 5.302 4.470 0.000 0.000 0.298 65 S C -0.684 173.861 174.600 -0.091 0.000 1.111 65 S CA -0.407 57.705 58.200 -0.148 0.000 1.027 65 S CB 1.192 64.345 63.200 -0.078 0.000 1.064 65 S HN 0.723 nan 8.310 nan 0.000 0.525 66 S N 1.658 117.311 115.700 -0.078 0.000 2.592 66 S HA 0.602 5.072 4.470 0.000 0.000 0.275 66 S C -1.066 173.530 174.600 -0.006 0.000 1.169 66 S CA -0.455 57.722 58.200 -0.038 0.000 0.958 66 S CB 0.657 63.825 63.200 -0.054 0.000 1.095 66 S HN 1.102 nan 8.310 nan 0.000 0.471 67 V N 1.702 121.632 119.914 0.026 0.000 3.113 67 V HA 0.991 5.111 4.120 0.000 0.000 0.316 67 V C -0.575 175.547 176.094 0.045 0.000 1.125 67 V CA -0.583 61.750 62.300 0.055 0.000 1.026 67 V CB 1.757 33.634 31.823 0.089 0.000 1.080 67 V HN 0.794 nan 8.190 nan 0.000 0.444 68 T N 1.496 116.078 114.554 0.047 0.000 3.237 68 T HA 0.629 4.979 4.350 0.000 0.000 0.319 68 T C -0.469 174.230 174.700 -0.002 0.000 1.037 68 T CA -0.129 61.983 62.100 0.020 0.000 1.048 68 T CB 1.446 70.319 68.868 0.009 0.000 1.081 68 T HN 1.331 nan 8.240 nan 0.000 0.455 69 T N -1.073 113.452 114.554 -0.048 0.000 2.918 69 T HA 0.929 5.279 4.350 0.000 0.000 0.286 69 T C -0.580 174.001 174.700 -0.198 0.000 1.026 69 T CA -0.945 61.053 62.100 -0.170 0.000 1.031 69 T CB 1.637 70.295 68.868 -0.349 0.000 1.046 69 T HN 0.796 nan 8.240 nan 0.000 0.479 70 K N 1.540 121.798 120.400 -0.237 0.000 2.652 70 K HA 0.659 4.979 4.320 0.000 0.000 0.249 70 K C -0.794 175.656 176.600 -0.251 0.000 0.986 70 K CA -0.852 55.310 56.287 -0.208 0.000 0.867 70 K CB 1.243 33.670 32.500 -0.121 0.000 1.201 70 K HN 0.775 nan 8.250 nan 0.000 0.450 71 V N 1.921 121.659 119.914 -0.293 0.000 2.498 71 V HA 0.799 4.920 4.120 0.000 0.000 0.279 71 V C 0.560 176.527 176.094 -0.211 0.000 1.048 71 V CA -0.378 61.757 62.300 -0.276 0.000 0.967 71 V CB 1.103 32.750 31.823 -0.293 0.000 0.988 71 V HN 1.004 nan 8.190 nan 0.000 0.473 72 K N 2.368 122.663 120.400 -0.174 0.000 2.345 72 K HA 0.905 5.226 4.320 0.000 0.000 0.255 72 K C -0.087 176.440 176.600 -0.122 0.000 0.934 72 K CA -0.048 56.156 56.287 -0.138 0.000 0.801 72 K CB 1.820 34.276 32.500 -0.074 0.000 1.137 72 K HN 1.614 nan 8.250 nan 0.000 0.424 73 G N 0.205 108.908 108.800 -0.161 0.000 2.316 73 G HA2 0.535 4.495 3.960 0.000 0.000 0.296 73 G HA3 0.535 4.495 3.960 0.000 0.000 0.296 73 G C -1.383 173.545 174.900 0.047 0.000 1.399 73 G CA 0.006 45.146 45.100 0.067 0.000 0.833 73 G HN 1.604 nan 8.290 nan 0.000 0.565 74 I N -2.794 118.009 120.570 0.387 0.000 2.994 74 I HA 0.963 5.133 4.170 0.000 0.000 0.306 74 I C -0.280 176.111 176.117 0.457 0.000 1.195 74 I CA -1.525 59.975 61.300 0.335 0.000 1.001 74 I CB 2.244 40.357 38.000 0.188 0.000 1.244 74 I HN 1.367 nan 8.210 nan 0.000 0.437 75 A N 3.477 126.533 122.820 0.393 0.000 2.486 75 A HA 0.800 5.120 4.320 0.000 0.000 0.300 75 A C -1.524 176.226 177.584 0.278 0.000 1.048 75 A CA -0.546 51.665 52.037 0.290 0.000 0.696 75 A CB 1.869 21.053 19.000 0.307 0.000 1.278 75 A HN 0.776 nan 8.150 nan 0.000 0.405 76 L N 1.556 122.887 121.223 0.179 0.000 2.352 76 L HA 0.917 5.257 4.340 0.000 0.000 0.269 76 L C 0.198 177.173 176.870 0.176 0.000 1.034 76 L CA 0.520 55.469 54.840 0.181 0.000 0.806 76 L CB 2.105 44.226 42.059 0.103 0.000 1.244 76 L HN 0.976 nan 8.230 nan 0.000 0.447 77 T N -0.299 114.379 114.554 0.207 0.000 3.109 77 T HA 0.440 4.790 4.350 0.000 0.000 0.311 77 T C -0.747 174.028 174.700 0.125 0.000 1.011 77 T CA -0.779 61.416 62.100 0.157 0.000 1.026 77 T CB 0.536 69.534 68.868 0.217 0.000 1.047 77 T HN 0.498 nan 8.240 nan 0.000 0.448 78 N N 3.622 122.367 118.700 0.075 0.000 2.807 78 N HA 0.256 4.996 4.740 0.000 0.000 0.259 78 N C 0.778 176.321 175.510 0.055 0.000 1.149 78 N CA -0.188 52.897 53.050 0.058 0.000 1.042 78 N CB 0.584 39.093 38.487 0.037 0.000 1.367 78 N HN 0.904 nan 8.380 nan 0.000 0.516 79 T N -1.900 112.698 114.554 0.075 0.000 2.724 79 T HA -0.003 4.347 4.350 0.000 0.000 0.324 79 T C 1.686 176.412 174.700 0.044 0.000 1.071 79 T CA -0.239 61.901 62.100 0.066 0.000 1.061 79 T CB 0.496 69.417 68.868 0.089 0.000 0.990 79 T HN 0.386 nan 8.240 nan 0.000 0.543 80 S N 0.862 116.584 115.700 0.036 0.000 2.363 80 S HA -0.116 4.354 4.470 0.000 0.000 0.218 80 S C 2.210 176.826 174.600 0.027 0.000 1.035 80 S CA 1.340 59.556 58.200 0.026 0.000 1.043 80 S CB -1.419 61.794 63.200 0.022 0.000 0.986 80 S HN 1.053 nan 8.310 nan 0.000 0.423 81 E N 0.641 120.859 120.200 0.030 0.000 2.251 81 E HA 0.398 4.748 4.350 0.000 0.000 0.194 81 E C 1.894 178.512 176.600 0.029 0.000 0.964 81 E CA 0.611 57.026 56.400 0.027 0.000 0.868 81 E CB -0.858 28.857 29.700 0.025 0.000 0.828 81 E HN 0.449 nan 8.360 nan 0.000 0.481 82 L N 0.125 121.372 121.223 0.039 0.000 2.465 82 L HA 0.366 4.707 4.340 0.000 0.000 0.224 82 L C 1.685 178.576 176.870 0.035 0.000 1.145 82 L CA 1.007 55.871 54.840 0.039 0.000 0.834 82 L CB -0.869 41.223 42.059 0.056 0.000 0.944 82 L HN 0.581 nan 8.230 nan 0.000 0.451 83 G N 0.383 109.206 108.800 0.038 0.000 2.804 83 G HA2 -0.262 3.698 3.960 0.000 0.000 0.230 83 G HA3 -0.262 3.698 3.960 0.000 0.000 0.230 83 G C -0.132 174.794 174.900 0.044 0.000 1.386 83 G CA -0.165 44.956 45.100 0.034 0.000 0.875 83 G HN 0.527 nan 8.290 nan 0.000 0.557 84 E N -0.439 119.785 120.200 0.038 0.000 2.653 84 E HA 0.407 4.757 4.350 0.000 0.000 0.264 84 E C 0.441 177.067 176.600 0.043 0.000 0.949 84 E CA 0.687 57.115 56.400 0.047 0.000 0.953 84 E CB -0.026 29.696 29.700 0.036 0.000 0.925 84 E HN 1.526 nan 8.360 nan 0.000 0.475 85 R N 3.092 123.633 120.500 0.068 0.000 2.566 85 R HA 0.510 4.850 4.340 0.000 0.000 0.271 85 R C -1.074 175.257 176.300 0.050 0.000 1.071 85 R CA -0.658 55.452 56.100 0.017 0.000 0.915 85 R CB 1.227 31.529 30.300 0.003 0.000 1.228 85 R HN 0.638 nan 8.270 nan 0.000 0.449 86 I N 1.396 121.928 120.570 -0.064 0.000 2.460 86 I HA 0.644 4.814 4.170 0.000 0.000 0.298 86 I C -0.951 175.068 176.117 -0.162 0.000 0.989 86 I CA -0.935 60.379 61.300 0.023 0.000 1.173 86 I CB 1.916 39.942 38.000 0.043 0.000 1.338 86 I HN 0.808 nan 8.210 nan 0.000 0.456 87 W N 4.666 125.985 121.300 0.031 0.000 2.453 87 W HA 0.237 4.897 4.660 0.001 0.000 0.310 87 W C -0.672 175.904 176.519 0.096 0.000 1.000 87 W CA -0.884 56.469 57.345 0.013 0.000 1.367 87 W CB 0.864 30.294 29.460 -0.050 0.000 1.269 87 W HN 0.335 nan 8.180 nan 0.000 0.418 88 D N 1.669 122.237 120.400 0.280 0.000 2.435 88 D HA -0.001 4.640 4.640 0.000 0.000 0.230 88 D C 1.179 177.547 176.300 0.114 0.000 1.215 88 D CA -0.264 53.835 54.000 0.165 0.000 0.947 88 D CB 1.142 42.005 40.800 0.104 0.000 1.048 88 D HN 0.251 nan 8.370 nan 0.000 0.512 89 V N 3.066 122.968 119.914 -0.020 0.000 2.409 89 V HA -0.426 3.695 4.120 0.000 0.000 0.261 89 V C 2.148 178.175 176.094 -0.112 0.000 1.099 89 V CA 2.743 64.919 62.300 -0.207 0.000 1.100 89 V CB -0.594 30.658 31.823 -0.951 0.000 0.677 89 V HN 0.717 nan 8.190 nan 0.000 0.460 90 A N -0.648 122.120 122.820 -0.087 0.000 1.837 90 A HA -0.261 4.059 4.320 0.000 0.000 0.216 90 A C 2.086 179.681 177.584 0.019 0.000 1.210 90 A CA 3.155 55.165 52.037 -0.045 0.000 0.632 90 A CB -1.462 17.517 19.000 -0.035 0.000 0.843 90 A HN 0.723 nan 8.150 nan 0.000 0.448 91 D N -3.567 116.866 120.400 0.055 0.000 2.259 91 D HA 0.061 4.701 4.640 0.000 0.000 0.216 91 D C 1.912 178.288 176.300 0.126 0.000 0.961 91 D CA 1.081 55.114 54.000 0.055 0.000 0.878 91 D CB -0.373 40.432 40.800 0.009 0.000 1.009 91 D HN 0.412 nan 8.370 nan 0.000 0.490 92 Y N -0.118 120.238 120.300 0.094 0.000 2.490 92 Y HA 0.361 4.911 4.550 0.000 0.000 0.285 92 Y C 1.921 177.999 175.900 0.296 0.000 1.117 92 Y CA -0.075 58.133 58.100 0.180 0.000 1.262 92 Y CB 0.233 38.790 38.460 0.162 0.000 1.043 92 Y HN 0.172 nan 8.280 nan 0.000 0.553 93 I N -0.428 120.387 120.570 0.408 0.000 3.645 93 I HA 0.003 4.174 4.170 0.000 0.000 0.300 93 I C -0.068 176.188 176.117 0.231 0.000 1.260 93 I CA 0.529 62.006 61.300 0.294 0.000 1.365 93 I CB 0.420 38.505 38.000 0.141 0.000 1.077 93 I HN -0.137 nan 8.210 nan 0.000 0.439 94 I N 3.028 123.731 120.570 0.222 0.000 2.503 94 I HA 0.269 4.439 4.170 0.000 0.000 0.277 94 I C -2.637 173.644 176.117 0.274 0.000 1.078 94 I CA -1.609 59.844 61.300 0.255 0.000 1.184 94 I CB 0.927 39.041 38.000 0.191 0.000 1.353 94 I HN -0.237 nan 8.210 nan 0.000 0.490 95 P HA 0.394 nan 4.420 nan 0.000 0.297 95 P C -2.451 175.043 177.300 0.324 0.000 1.342 95 P CA -1.349 61.907 63.100 0.261 0.000 0.801 95 P CB 1.178 32.980 31.700 0.170 0.000 0.920 96 P HA 0.371 nan 4.420 nan 0.000 0.347 96 P C -0.899 176.479 177.300 0.130 0.000 1.277 96 P CA -0.321 62.827 63.100 0.080 0.000 0.796 96 P CB 0.502 32.205 31.700 0.004 0.000 1.787 97 Q N -0.334 119.516 119.800 0.084 0.000 2.636 97 Q HA 0.482 4.822 4.340 0.000 0.000 0.233 97 Q C 0.200 176.251 176.000 0.086 0.000 1.143 97 Q CA -0.177 55.682 55.803 0.093 0.000 0.969 97 Q CB -0.811 27.958 28.738 0.052 0.000 1.185 97 Q HN 0.442 nan 8.270 nan 0.000 0.546 98 E N 1.369 121.645 120.200 0.126 0.000 2.397 98 E HA 0.098 4.448 4.350 0.000 0.000 0.254 98 E C 0.481 177.142 176.600 0.102 0.000 1.231 98 E CA 0.140 56.605 56.400 0.108 0.000 0.954 98 E CB 0.254 30.033 29.700 0.132 0.000 1.024 98 E HN 0.581 nan 8.360 nan 0.000 0.481 99 D N -0.341 120.108 120.400 0.081 0.000 2.036 99 D HA -0.004 4.636 4.640 0.000 0.000 0.236 99 D C 1.911 178.267 176.300 0.092 0.000 0.976 99 D CA 1.480 55.520 54.000 0.067 0.000 0.918 99 D CB -1.220 39.608 40.800 0.046 0.000 1.094 99 D HN 0.600 nan 8.370 nan 0.000 0.459 100 G N 0.367 109.225 108.800 0.098 0.000 2.679 100 G HA2 -0.052 3.908 3.960 0.000 0.000 0.214 100 G HA3 -0.052 3.908 3.960 0.000 0.000 0.214 100 G C 0.722 175.748 174.900 0.210 0.000 1.315 100 G CA 1.292 46.468 45.100 0.125 0.000 0.836 100 G HN 0.452 nan 8.290 nan 0.000 0.580 101 S N 0.112 115.927 115.700 0.191 0.000 2.580 101 S HA 0.479 4.949 4.470 0.000 0.000 0.266 101 S C -0.398 174.417 174.600 0.359 0.000 1.354 101 S CA 0.245 58.581 58.200 0.226 0.000 1.008 101 S CB 0.444 63.700 63.200 0.094 0.000 0.898 101 S HN 0.621 nan 8.310 nan 0.000 0.555 102 F N -1.288 118.779 119.950 0.196 0.000 2.668 102 F HA 0.763 5.290 4.527 0.001 0.000 0.309 102 F C -1.476 174.547 175.800 0.371 0.000 1.117 102 F CA -1.665 56.477 58.000 0.236 0.000 0.951 102 F CB 1.173 40.270 39.000 0.161 0.000 1.323 102 F HN 0.442 nan 8.300 nan 0.000 0.451 103 F N 2.843 122.976 119.950 0.304 0.000 2.539 103 F HA 0.742 5.269 4.527 0.000 0.000 0.328 103 F C -1.818 174.189 175.800 0.345 0.000 1.148 103 F CA -1.011 57.139 58.000 0.249 0.000 0.940 103 F CB 1.708 40.895 39.000 0.313 0.000 1.194 103 F HN 0.471 nan 8.300 nan 0.000 0.438 104 V N 7.437 127.122 119.914 -0.383 0.000 2.350 104 V HA 0.239 4.359 4.120 0.000 0.000 0.276 104 V C -0.152 175.585 176.094 -0.595 0.000 1.028 104 V CA -0.769 61.402 62.300 -0.215 0.000 0.860 104 V CB 0.997 32.961 31.823 0.235 0.000 0.990 104 V HN 0.694 nan 8.190 nan 0.000 0.453 105 L N 5.997 126.986 121.223 -0.390 0.000 2.462 105 L HA 0.300 4.640 4.340 0.000 0.000 0.272 105 L C 1.215 178.029 176.870 -0.094 0.000 1.166 105 L CA 1.377 56.084 54.840 -0.223 0.000 0.880 105 L CB 1.196 43.276 42.059 0.035 0.000 1.142 105 L HN 0.902 nan 8.230 nan 0.000 0.473 106 T N 0.340 114.844 114.554 -0.083 0.000 2.980 106 T HA 0.365 4.715 4.350 0.000 0.000 0.252 106 T C 0.567 175.219 174.700 -0.080 0.000 0.962 106 T CA -0.274 61.803 62.100 -0.039 0.000 0.932 106 T CB 0.046 68.895 68.868 -0.032 0.000 1.188 106 T HN 0.459 nan 8.240 nan 0.000 0.500 107 N N 0.566 119.240 118.700 -0.044 0.000 2.610 107 N HA 0.738 5.478 4.740 0.000 0.000 0.264 107 N C -1.762 173.793 175.510 0.076 0.000 1.348 107 N CA -0.795 52.232 53.050 -0.039 0.000 0.819 107 N CB 2.434 40.874 38.487 -0.079 0.000 1.521 107 N HN 0.535 nan 8.380 nan 0.000 0.497 108 M N -0.418 119.221 119.600 0.065 0.000 2.694 108 M HA 0.529 5.009 4.480 0.000 0.000 0.276 108 M C -1.767 174.581 176.300 0.080 0.000 1.167 108 M CA -0.734 54.620 55.300 0.089 0.000 0.849 108 M CB 1.923 34.494 32.600 -0.048 0.000 1.705 108 M HN 0.253 nan 8.290 nan 0.000 0.504 109 I N 2.632 123.241 120.570 0.064 0.000 2.503 109 I HA 0.455 4.625 4.170 0.000 0.000 0.282 109 I C -1.208 174.906 176.117 -0.004 0.000 1.059 109 I CA -0.487 60.839 61.300 0.043 0.000 1.081 109 I CB 1.772 39.818 38.000 0.076 0.000 1.210 109 I HN 0.628 nan 8.210 nan 0.000 0.450 110 I N 5.471 126.051 120.570 0.018 0.000 2.304 110 I HA 0.254 4.424 4.170 0.000 0.000 0.291 110 I C 0.023 176.151 176.117 0.017 0.000 1.018 110 I CA -0.101 61.211 61.300 0.020 0.000 1.260 110 I CB 1.320 39.370 38.000 0.083 0.000 1.390 110 I HN 0.482 nan 8.210 nan 0.000 0.475 111 T N 4.389 118.937 114.554 -0.010 0.000 2.749 111 T HA 0.408 4.759 4.350 0.000 0.000 0.287 111 T C 0.324 175.028 174.700 0.007 0.000 0.970 111 T CA -0.670 61.431 62.100 0.002 0.000 0.980 111 T CB 1.118 69.981 68.868 -0.009 0.000 0.924 111 T HN 0.691 nan 8.240 nan 0.000 0.456 112 T N 0.189 114.765 114.554 0.036 0.000 2.938 112 T HA 0.520 4.870 4.350 0.000 0.000 0.285 112 T C 0.512 175.252 174.700 0.068 0.000 1.028 112 T CA -0.874 61.258 62.100 0.054 0.000 1.005 112 T CB 0.638 69.548 68.868 0.071 0.000 1.157 112 T HN 0.444 nan 8.240 nan 0.000 0.550 113 N N 0.322 119.077 118.700 0.092 0.000 2.721 113 N HA -0.193 4.547 4.740 0.000 0.000 0.249 113 N C -0.400 175.188 175.510 0.128 0.000 1.072 113 N CA 0.622 53.738 53.050 0.110 0.000 0.710 113 N CB -1.240 37.299 38.487 0.087 0.000 0.993 113 N HN 0.744 nan 8.380 nan 0.000 0.547 114 Q N -0.084 119.793 119.800 0.128 0.000 2.352 114 Q HA 0.369 4.709 4.340 0.000 0.000 0.260 114 Q C 0.281 176.522 176.000 0.402 0.000 0.976 114 Q CA 0.742 56.684 55.803 0.230 0.000 0.881 114 Q CB 0.914 29.750 28.738 0.162 0.000 1.235 114 Q HN 0.531 nan 8.270 nan 0.000 0.419 115 T N -1.347 113.473 114.554 0.442 0.000 2.894 115 T HA 0.222 4.572 4.350 0.000 0.000 0.309 115 T C -0.644 174.116 174.700 0.099 0.000 1.208 115 T CA -1.151 61.159 62.100 0.351 0.000 1.016 115 T CB 1.452 70.431 68.868 0.185 0.000 1.192 115 T HN 0.315 nan 8.240 nan 0.000 0.491 116 Q N 1.554 121.241 119.800 -0.189 0.000 2.244 116 Q HA 0.493 4.833 4.340 0.000 0.000 0.278 116 Q C -0.136 175.777 176.000 -0.145 0.000 1.093 116 Q CA 0.347 55.935 55.803 -0.359 0.000 0.916 116 Q CB 0.827 29.319 28.738 -0.410 0.000 1.159 116 Q HN 0.836 nan 8.270 nan 0.000 0.384 117 S N 0.582 116.212 115.700 -0.116 0.000 2.655 117 S HA 0.674 5.144 4.470 0.000 0.000 0.266 117 S C -1.413 173.165 174.600 -0.037 0.000 1.149 117 S CA -0.240 57.931 58.200 -0.048 0.000 0.818 117 S CB 0.896 64.094 63.200 -0.004 0.000 1.130 117 S HN 0.568 nan 8.310 nan 0.000 0.476 118 K N -0.176 120.215 120.400 -0.015 0.000 2.123 118 K HA 0.940 5.260 4.320 0.000 0.000 0.248 118 K C 0.164 176.772 176.600 0.014 0.000 0.969 118 K CA -0.093 56.192 56.287 -0.004 0.000 0.882 118 K CB 0.052 32.550 32.500 -0.003 0.000 1.080 118 K HN 2.036 nan 8.250 nan 0.000 0.441 119 c N -2.480 116.133 118.600 0.023 0.000 3.165 119 c HA 0.804 5.374 4.570 0.000 0.000 0.345 119 c C 0.059 174.180 174.090 0.052 0.000 1.367 119 c CA -0.878 55.473 56.329 0.036 0.000 1.205 119 c CB 0.731 43.269 42.510 0.046 0.000 1.447 119 c HN 1.676 nan 8.230 nan 0.000 0.451 120 A N 0.827 123.693 122.820 0.076 0.000 2.401 120 A HA 0.547 4.867 4.320 0.000 0.000 0.259 120 A C 0.308 177.977 177.584 0.142 0.000 1.103 120 A CA 0.128 52.236 52.037 0.118 0.000 0.789 120 A CB 0.011 19.123 19.000 0.186 0.000 1.035 120 A HN 0.870 nan 8.150 nan 0.000 0.491 121 E N 0.920 121.173 120.200 0.088 0.000 2.435 121 E HA 0.018 4.368 4.350 0.000 0.000 0.254 121 E C -0.238 176.373 176.600 0.019 0.000 1.289 121 E CA -0.309 56.120 56.400 0.047 0.000 0.983 121 E CB 0.290 29.991 29.700 0.002 0.000 1.010 121 E HN 0.697 nan 8.360 nan 0.000 0.509 122 N N 1.465 120.128 118.700 -0.061 0.000 2.529 122 N HA 0.191 4.931 4.740 0.000 0.000 0.278 122 N C -2.497 172.814 175.510 -0.333 0.000 1.146 122 N CA -1.382 51.531 53.050 -0.228 0.000 0.980 122 N CB 0.521 38.940 38.487 -0.113 0.000 1.124 122 N HN 0.098 nan 8.380 nan 0.000 0.458 123 P HA 0.079 nan 4.420 nan 0.000 0.260 123 P C -0.734 176.444 177.300 -0.203 0.000 1.185 123 P CA 0.647 63.513 63.100 -0.390 0.000 0.763 123 P CB 0.435 31.864 31.700 -0.451 0.000 0.776 124 T N 4.540 119.014 114.554 -0.134 0.000 3.087 124 T HA 0.206 4.556 4.350 0.000 0.000 0.351 124 T C -2.141 172.522 174.700 -0.061 0.000 1.520 124 T CA -0.857 61.192 62.100 -0.085 0.000 1.111 124 T CB 1.643 70.468 68.868 -0.072 0.000 1.353 124 T HN -0.009 nan 8.240 nan 0.000 0.481 125 P HA -0.152 nan 4.420 nan 0.000 0.217 125 P C 1.239 178.522 177.300 -0.029 0.000 1.151 125 P CA 1.412 64.492 63.100 -0.033 0.000 0.849 125 P CB 0.131 31.816 31.700 -0.026 0.000 0.787 126 A N -0.682 122.121 122.820 -0.029 0.000 2.016 126 A HA -0.075 4.246 4.320 0.000 0.000 0.217 126 A C 2.267 179.835 177.584 -0.026 0.000 1.162 126 A CA 1.740 53.763 52.037 -0.024 0.000 0.662 126 A CB -1.123 17.864 19.000 -0.020 0.000 0.812 126 A HN 0.342 nan 8.150 nan 0.000 0.450 127 S N -1.104 114.574 115.700 -0.036 0.000 2.470 127 S HA 0.037 4.507 4.470 0.000 0.000 0.222 127 S C 0.919 175.496 174.600 -0.039 0.000 1.024 127 S CA 0.637 58.814 58.200 -0.038 0.000 0.931 127 S CB -0.779 62.389 63.200 -0.052 0.000 0.791 127 S HN 0.310 nan 8.310 nan 0.000 0.513 128 T N 3.237 117.764 114.554 -0.044 0.000 2.937 128 T HA 0.394 4.745 4.350 0.000 0.000 0.316 128 T C 0.305 174.989 174.700 -0.026 0.000 1.079 128 T CA 0.263 62.340 62.100 -0.038 0.000 1.131 128 T CB 0.141 68.987 68.868 -0.037 0.000 1.000 128 T HN 0.797 nan 8.240 nan 0.000 0.549 129 c N 1.230 119.816 118.600 -0.024 0.000 2.888 129 c HA 0.740 5.310 4.570 0.000 0.000 0.308 129 c C 1.553 175.630 174.090 -0.023 0.000 1.213 129 c CA -0.236 56.078 56.329 -0.024 0.000 1.461 129 c CB 0.982 43.471 42.510 -0.035 0.000 1.934 129 c HN 0.961 nan 8.230 nan 0.000 0.474 130 T N -0.533 114.011 114.554 -0.017 0.000 3.044 130 T HA 0.414 4.764 4.350 0.000 0.000 0.255 130 T C 0.665 175.355 174.700 -0.017 0.000 1.073 130 T CA 1.043 63.136 62.100 -0.010 0.000 1.125 130 T CB -0.373 68.496 68.868 0.002 0.000 0.908 130 T HN 2.011 nan 8.240 nan 0.000 0.480 131 S N -0.538 115.145 115.700 -0.028 0.000 2.669 131 S HA 0.307 4.777 4.470 0.000 0.000 0.266 131 S C -0.057 174.508 174.600 -0.058 0.000 1.149 131 S CA -0.624 57.552 58.200 -0.041 0.000 0.842 131 S CB 0.210 63.455 63.200 0.074 0.000 1.160 131 S HN 0.180 nan 8.310 nan 0.000 0.487 132 H N 0.491 119.565 119.070 0.007 0.000 2.492 132 H HA 0.050 4.607 4.556 0.000 0.000 0.296 132 H C 2.542 177.872 175.328 0.004 0.000 1.095 132 H CA 2.270 58.322 56.048 0.006 0.000 1.281 132 H CB -0.502 29.263 29.762 0.005 0.000 1.374 132 H HN 0.724 nan 8.280 nan 0.000 0.545 133 R N 0.935 121.503 120.500 0.114 0.000 2.115 133 R HA -0.074 4.267 4.340 0.000 0.000 0.226 133 R C 1.641 177.962 176.300 0.036 0.000 1.100 133 R CA 1.722 57.861 56.100 0.065 0.000 0.980 133 R CB -0.803 29.528 30.300 0.051 0.000 0.875 133 R HN 0.399 nan 8.270 nan 0.000 0.445 134 D N -0.400 120.013 120.400 0.021 0.000 2.149 134 D HA 0.023 4.663 4.640 0.000 0.000 0.201 134 D C 0.392 176.694 176.300 0.004 0.000 0.972 134 D CA 0.660 54.664 54.000 0.007 0.000 0.835 134 D CB -0.466 40.332 40.800 -0.004 0.000 0.966 134 D HN 0.433 nan 8.370 nan 0.000 0.476 135 c N 1.886 120.488 118.600 0.004 0.000 2.540 135 c HA 0.575 5.145 4.570 0.000 0.000 0.377 135 c C 0.822 174.921 174.090 0.015 0.000 1.274 135 c CA -0.836 55.495 56.329 0.003 0.000 1.718 135 c CB -1.196 41.311 42.510 -0.005 0.000 2.391 135 c HN 0.282 nan 8.230 nan 0.000 0.565 136 K N 1.990 122.396 120.400 0.010 0.000 2.213 136 K HA 0.746 5.066 4.320 0.000 0.000 0.270 136 K C 0.326 176.931 176.600 0.008 0.000 1.002 136 K CA -0.363 55.930 56.287 0.011 0.000 0.868 136 K CB 0.344 32.849 32.500 0.007 0.000 1.093 136 K HN 0.950 nan 8.250 nan 0.000 0.454 137 R N 0.592 121.098 120.500 0.010 0.000 2.421 137 R HA 0.518 4.859 4.340 0.000 0.000 0.305 137 R C 1.657 177.959 176.300 0.003 0.000 1.039 137 R CA 0.955 57.059 56.100 0.007 0.000 1.003 137 R CB -1.014 29.291 30.300 0.008 0.000 0.959 137 R HN 2.439 nan 8.270 nan 0.000 0.427 138 G N -0.903 107.897 108.800 0.001 0.000 2.527 138 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 138 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 138 G C 1.535 176.435 174.900 -0.000 0.000 1.177 138 G CA 1.080 46.179 45.100 -0.001 0.000 0.695 138 G HN 1.821 nan 8.290 nan 0.000 0.517 139 F N 1.130 121.080 119.950 0.000 0.000 2.149 139 F HA 0.366 4.893 4.527 0.000 0.000 0.294 139 F C 2.768 178.567 175.800 -0.000 0.000 1.095 139 F CA 2.429 60.429 58.000 -0.000 0.000 1.276 139 F CB -1.444 37.556 39.000 0.000 0.000 1.023 139 F HN 1.045 nan 8.300 nan 0.000 0.480 140 N N 1.016 119.716 118.700 -0.000 0.000 2.609 140 N HA 0.086 4.826 4.740 0.000 0.000 0.190 140 N C 1.434 176.944 175.510 -0.001 0.000 1.157 140 N CA 2.060 55.109 53.050 -0.002 0.000 0.918 140 N CB -1.913 36.572 38.487 -0.002 0.000 0.978 140 N HN 0.767 nan 8.380 nan 0.000 0.448 141 D N 0.042 120.442 120.400 0.000 0.000 2.075 141 D HA 0.219 4.859 4.640 0.000 0.000 0.196 141 D C 2.508 178.811 176.300 0.004 0.000 0.985 141 D CA 2.251 56.252 54.000 0.002 0.000 0.834 141 D CB -1.072 39.729 40.800 0.000 0.000 0.987 141 D HN 0.755 nan 8.370 nan 0.000 0.452 142 A N 0.490 123.312 122.820 0.003 0.000 1.969 142 A HA -0.114 4.206 4.320 0.000 0.000 0.223 142 A C 2.601 180.188 177.584 0.004 0.000 1.218 142 A CA 4.202 56.242 52.037 0.004 0.000 0.667 142 A CB -1.321 17.681 19.000 0.002 0.000 0.826 142 A HN 0.872 nan 8.150 nan 0.000 0.472 143 R N -1.162 119.338 120.500 0.001 0.000 2.075 143 R HA 0.079 4.419 4.340 0.000 0.000 0.230 143 R C 2.381 178.681 176.300 -0.000 0.000 1.140 143 R CA 1.894 57.993 56.100 -0.002 0.000 0.928 143 R CB -2.016 28.280 30.300 -0.006 0.000 0.834 143 R HN 1.021 nan 8.270 nan 0.000 0.429 144 G N -0.370 108.431 108.800 0.001 0.000 3.424 144 G HA2 0.361 4.321 3.960 0.000 0.000 0.263 144 G HA3 0.361 4.321 3.960 0.000 0.000 0.263 144 G C 0.586 175.496 174.900 0.017 0.000 1.310 144 G CA 1.173 46.275 45.100 0.003 0.000 1.089 144 G HN 1.413 nan 8.290 nan 0.000 0.534 145 D N -1.777 118.636 120.400 0.022 0.000 2.705 145 D HA 0.372 5.013 4.640 0.000 0.000 0.240 145 D C 0.841 177.172 176.300 0.052 0.000 1.137 145 D CA 1.048 55.071 54.000 0.038 0.000 0.677 145 D CB -1.413 39.411 40.800 0.041 0.000 1.049 145 D HN 1.751 nan 8.370 nan 0.000 0.427 146 G N -2.600 106.222 108.800 0.036 0.000 2.404 146 G HA2 0.814 4.774 3.960 0.000 0.000 0.298 146 G HA3 0.814 4.774 3.960 0.000 0.000 0.298 146 G C -0.371 174.537 174.900 0.013 0.000 1.577 146 G CA 0.194 45.312 45.100 0.029 0.000 0.847 146 G HN 1.710 nan 8.290 nan 0.000 0.598 147 V N 0.234 120.148 119.914 -0.000 0.000 2.432 147 V HA 0.852 4.973 4.120 0.000 0.000 0.275 147 V C 0.872 176.964 176.094 -0.004 0.000 1.043 147 V CA 0.074 62.371 62.300 -0.004 0.000 0.925 147 V CB 0.441 32.257 31.823 -0.013 0.000 0.985 147 V HN 1.574 nan 8.190 nan 0.000 0.466 148 R N 3.288 123.788 120.500 -0.000 0.000 2.347 148 R HA 0.588 4.929 4.340 0.000 0.000 0.304 148 R C 0.412 176.713 176.300 0.001 0.000 1.072 148 R CA 0.450 56.551 56.100 0.001 0.000 0.980 148 R CB 0.514 30.815 30.300 0.002 0.000 0.986 148 R HN 1.322 nan 8.270 nan 0.000 0.448 149 T N 0.680 115.236 114.554 0.003 0.000 2.909 149 T HA 0.430 4.780 4.350 0.000 0.000 0.286 149 T C 1.880 176.589 174.700 0.015 0.000 1.002 149 T CA 0.335 62.440 62.100 0.007 0.000 1.074 149 T CB 1.211 70.084 68.868 0.007 0.000 0.984 149 T HN 0.762 nan 8.240 nan 0.000 0.495 150 G N 2.287 111.101 108.800 0.023 0.000 2.517 150 G HA2 -0.030 3.930 3.960 0.000 0.000 0.222 150 G HA3 -0.030 3.930 3.960 0.000 0.000 0.222 150 G C 0.926 175.857 174.900 0.051 0.000 1.109 150 G CA 0.955 46.076 45.100 0.036 0.000 0.746 150 G HN 1.168 nan 8.290 nan 0.000 0.576 151 R N -0.758 119.774 120.500 0.054 0.000 2.640 151 R HA 0.344 4.684 4.340 0.000 0.000 0.270 151 R C 0.242 176.519 176.300 -0.038 0.000 1.024 151 R CA 0.303 56.436 56.100 0.055 0.000 1.085 151 R CB -0.671 29.662 30.300 0.055 0.000 0.963 151 R HN 0.569 nan 8.270 nan 0.000 0.426 152 c N 3.563 122.055 118.600 -0.179 0.000 2.322 152 c HA 0.837 5.407 4.570 0.000 0.000 0.324 152 c C 0.135 174.121 174.090 -0.174 0.000 1.284 152 c CA 0.273 56.483 56.329 -0.198 0.000 1.606 152 c CB -0.054 42.291 42.510 -0.275 0.000 2.251 152 c HN 1.133 nan 8.230 nan 0.000 0.502 153 V N 3.896 123.764 119.914 -0.076 0.000 3.141 153 V HA 0.827 4.947 4.120 0.000 0.000 0.312 153 V C -0.069 176.025 176.094 -0.000 0.000 1.157 153 V CA -0.440 61.838 62.300 -0.036 0.000 1.041 153 V CB 1.564 33.384 31.823 -0.006 0.000 1.071 153 V HN 0.984 nan 8.190 nan 0.000 0.441 154 S N 0.595 116.302 115.700 0.011 0.000 2.499 154 S HA 0.315 4.785 4.470 0.000 0.000 0.275 154 S C 0.299 174.941 174.600 0.069 0.000 1.257 154 S CA -0.131 58.092 58.200 0.038 0.000 1.050 154 S CB 0.372 63.581 63.200 0.016 0.000 0.937 154 S HN 1.115 nan 8.310 nan 0.000 0.490 155 Y N 3.744 124.037 120.300 -0.012 0.000 2.439 155 Y HA 0.080 4.630 4.550 0.001 0.000 0.292 155 Y C 0.802 176.701 175.900 -0.001 0.000 1.130 155 Y CA 1.136 59.233 58.100 -0.005 0.000 1.254 155 Y CB 0.060 38.517 38.460 -0.005 0.000 1.000 155 Y HN 1.007 nan 8.280 nan 0.000 0.554 156 S N -2.298 113.388 115.700 -0.023 0.000 2.694 156 S HA 0.577 5.047 4.470 0.000 0.000 0.273 156 S C 0.624 175.222 174.600 -0.004 0.000 1.180 156 S CA -0.571 57.581 58.200 -0.080 0.000 0.864 156 S CB 0.418 63.582 63.200 -0.059 0.000 1.198 156 S HN 0.200 nan 8.310 nan 0.000 0.499 157 A N 1.251 124.066 122.820 -0.008 0.000 1.877 157 A HA 0.111 4.432 4.320 0.000 0.000 0.216 157 A C 2.124 179.720 177.584 0.021 0.000 1.186 157 A CA 2.191 54.230 52.037 0.004 0.000 0.620 157 A CB -1.446 17.553 19.000 -0.001 0.000 0.822 157 A HN 0.914 nan 8.150 nan 0.000 0.443 158 S N -1.516 114.204 115.700 0.032 0.000 2.436 158 S HA 0.174 4.645 4.470 0.000 0.000 0.228 158 S C 0.741 175.369 174.600 0.046 0.000 1.014 158 S CA 0.806 59.028 58.200 0.036 0.000 0.950 158 S CB -0.335 62.888 63.200 0.038 0.000 0.784 158 S HN 0.770 nan 8.310 nan 0.000 0.504 159 V N -2.681 117.278 119.914 0.074 0.000 3.102 159 V HA 1.001 5.121 4.120 0.000 0.000 0.312 159 V C -0.734 175.415 176.094 0.092 0.000 1.135 159 V CA -0.995 61.352 62.300 0.079 0.000 1.022 159 V CB 1.454 33.333 31.823 0.094 0.000 1.056 159 V HN 0.058 nan 8.190 nan 0.000 0.436 160 K N -0.203 120.233 120.400 0.060 0.000 2.498 160 K HA 0.894 5.214 4.320 0.000 0.000 0.254 160 K C -0.621 175.994 176.600 0.025 0.000 0.933 160 K CA -0.092 56.224 56.287 0.049 0.000 0.806 160 K CB 1.725 34.231 32.500 0.010 0.000 1.301 160 K HN 1.479 nan 8.250 nan 0.000 0.432 161 T N -0.288 114.284 114.554 0.031 0.000 2.843 161 T HA 0.457 4.807 4.350 0.000 0.000 0.302 161 T C -0.770 173.931 174.700 0.001 0.000 1.232 161 T CA -0.286 61.816 62.100 0.003 0.000 1.009 161 T CB 1.030 69.889 68.868 -0.015 0.000 1.254 161 T HN 0.880 nan 8.240 nan 0.000 0.504 162 c N 3.104 121.697 118.600 -0.011 0.000 2.590 162 c HA 0.212 4.782 4.570 0.000 0.000 0.411 162 c C 0.958 175.051 174.090 0.005 0.000 1.420 162 c CA -0.094 56.229 56.329 -0.011 0.000 1.643 162 c CB -1.156 41.347 42.510 -0.011 0.000 2.528 162 c HN 0.852 nan 8.230 nan 0.000 0.606 163 E N 2.244 122.445 120.200 0.001 0.000 2.360 163 E HA 0.415 4.765 4.350 0.000 0.000 0.269 163 E C -0.491 176.115 176.600 0.011 0.000 1.022 163 E CA -0.217 56.190 56.400 0.012 0.000 0.887 163 E CB 0.695 30.399 29.700 0.007 0.000 0.990 163 E HN 0.637 nan 8.360 nan 0.000 0.426 164 V N 2.324 122.248 119.914 0.016 0.000 2.760 164 V HA 0.502 4.623 4.120 0.000 0.000 0.309 164 V C -0.611 175.486 176.094 0.004 0.000 1.077 164 V CA -1.210 61.096 62.300 0.010 0.000 0.910 164 V CB 1.132 32.965 31.823 0.016 0.000 1.008 164 V HN 0.608 nan 8.190 nan 0.000 0.424 165 L N 2.383 123.599 121.223 -0.012 0.000 2.375 165 L HA 1.006 5.346 4.340 0.000 0.000 0.271 165 L C 0.326 177.170 176.870 -0.043 0.000 1.107 165 L CA 0.452 55.272 54.840 -0.033 0.000 0.806 165 L CB 0.944 42.974 42.059 -0.049 0.000 1.146 165 L HN 1.243 nan 8.230 nan 0.000 0.447 166 S N 0.574 116.230 115.700 -0.073 0.000 2.631 166 S HA 0.352 4.822 4.470 0.000 0.000 0.267 166 S C -2.172 172.374 174.600 -0.090 0.000 1.096 166 S CA -0.894 57.271 58.200 -0.059 0.000 0.911 166 S CB -0.452 62.771 63.200 0.038 0.000 1.175 166 S HN 0.624 nan 8.310 nan 0.000 0.478 167 W N 1.535 122.855 121.300 0.033 0.000 2.419 167 W HA 0.552 5.212 4.660 0.000 0.000 0.312 167 W C 0.003 176.541 176.519 0.032 0.000 1.323 167 W CA -0.319 57.047 57.345 0.036 0.000 1.293 167 W CB 0.718 30.200 29.460 0.037 0.000 1.324 167 W HN 0.584 nan 8.180 nan 0.000 0.512 168 c N 5.699 124.455 118.600 0.260 0.000 2.563 168 c HA 0.508 5.078 4.570 0.000 0.000 0.314 168 c C -1.960 172.222 174.090 0.154 0.000 1.199 168 c CA -1.790 54.636 56.329 0.161 0.000 1.564 168 c CB 1.703 44.269 42.510 0.094 0.000 2.173 168 c HN 0.346 nan 8.230 nan 0.000 0.485 169 P HA 0.153 nan 4.420 nan 0.000 0.275 169 P C -0.161 177.202 177.300 0.105 0.000 1.228 169 P CA -0.347 62.809 63.100 0.092 0.000 0.786 169 P CB 0.346 32.086 31.700 0.067 0.000 0.927 170 L N 1.531 122.816 121.223 0.103 0.000 2.489 170 L HA -0.037 4.303 4.340 0.000 0.000 0.285 170 L C 1.078 177.998 176.870 0.082 0.000 1.259 170 L CA 0.806 55.707 54.840 0.101 0.000 0.828 170 L CB -0.589 41.532 42.059 0.103 0.000 1.094 170 L HN 0.581 nan 8.230 nan 0.000 0.524 171 E N 1.929 122.169 120.200 0.065 0.000 2.257 171 E HA 0.065 4.415 4.350 0.000 0.000 0.278 171 E C -0.420 176.211 176.600 0.052 0.000 1.049 171 E CA -0.503 55.923 56.400 0.043 0.000 0.876 171 E CB 0.586 30.296 29.700 0.018 0.000 1.035 171 E HN 0.339 nan 8.360 nan 0.000 0.419 172 K N 3.843 124.276 120.400 0.055 0.000 2.485 172 K HA 0.059 4.379 4.320 0.000 0.000 0.277 172 K C 0.057 176.685 176.600 0.046 0.000 0.990 172 K CA 0.250 56.575 56.287 0.064 0.000 0.994 172 K CB 0.531 33.067 32.500 0.060 0.000 0.906 172 K HN 0.558 nan 8.250 nan 0.000 0.488 173 I N 4.461 125.057 120.570 0.043 0.000 2.294 173 I HA 0.058 4.228 4.170 0.000 0.000 0.295 173 I C -0.135 175.996 176.117 0.024 0.000 1.098 173 I CA -0.333 60.982 61.300 0.025 0.000 1.277 173 I CB 0.201 38.205 38.000 0.007 0.000 1.434 173 I HN 0.309 nan 8.210 nan 0.000 0.498 174 V N 2.455 122.384 119.914 0.025 0.000 3.147 174 V HA 0.567 4.687 4.120 0.000 0.000 0.306 174 V C -0.836 175.263 176.094 0.008 0.000 1.209 174 V CA -1.000 61.310 62.300 0.016 0.000 1.023 174 V CB 2.251 34.085 31.823 0.018 0.000 1.059 174 V HN 0.314 nan 8.190 nan 0.000 0.435 175 D N 2.414 122.806 120.400 -0.014 0.000 2.344 175 D HA 0.545 5.185 4.640 0.000 0.000 0.244 175 D C -2.489 173.764 176.300 -0.079 0.000 1.134 175 D CA -0.959 53.013 54.000 -0.047 0.000 0.930 175 D CB 1.022 41.788 40.800 -0.057 0.000 1.175 175 D HN 0.627 nan 8.370 nan 0.000 0.437 176 P HA 0.254 nan 4.420 nan 0.000 0.274 176 P C -2.506 174.685 177.300 -0.181 0.000 1.231 176 P CA -1.067 61.880 63.100 -0.254 0.000 0.790 176 P CB -0.282 31.012 31.700 -0.677 0.000 0.951 177 P HA 0.118 nan 4.420 nan 0.000 0.268 177 P C -0.406 176.828 177.300 -0.109 0.000 1.208 177 P CA 0.393 63.436 63.100 -0.095 0.000 0.777 177 P CB 0.320 31.977 31.700 -0.071 0.000 0.875 178 N N 1.629 120.281 118.700 -0.079 0.000 2.478 178 N HA 0.349 5.089 4.740 0.000 0.000 0.291 178 N C -2.641 172.839 175.510 -0.049 0.000 1.090 178 N CA -1.541 51.466 53.050 -0.072 0.000 0.911 178 N CB 0.612 39.054 38.487 -0.075 0.000 1.546 178 N HN 0.146 nan 8.380 nan 0.000 0.500 179 P HA 0.370 nan 4.420 nan 0.000 0.271 179 P C -2.604 174.660 177.300 -0.059 0.000 1.244 179 P CA -0.687 62.386 63.100 -0.045 0.000 0.793 179 P CB -0.306 31.375 31.700 -0.031 0.000 0.984 180 P HA 0.029 nan 4.420 nan 0.000 0.269 180 P C 0.454 177.708 177.300 -0.078 0.000 1.209 180 P CA -0.135 62.918 63.100 -0.078 0.000 0.776 180 P CB 0.337 32.001 31.700 -0.059 0.000 0.876 181 L N 2.407 123.564 121.223 -0.110 0.000 2.027 181 L HA -0.106 4.234 4.340 0.000 0.000 0.206 181 L C 1.554 178.329 176.870 -0.159 0.000 1.074 181 L CA 1.825 56.587 54.840 -0.130 0.000 0.745 181 L CB -0.967 40.981 42.059 -0.184 0.000 0.898 181 L HN 0.390 nan 8.230 nan 0.000 0.433 182 L N 0.468 121.568 121.223 -0.205 0.000 2.955 182 L HA 0.164 4.504 4.340 0.000 0.000 0.238 182 L C 1.791 178.627 176.870 -0.056 0.000 1.359 182 L CA 0.354 55.098 54.840 -0.159 0.000 1.214 182 L CB -1.586 40.363 42.059 -0.184 0.000 1.600 182 L HN 0.188 nan 8.230 nan 0.000 0.442 183 A N -0.552 122.233 122.820 -0.058 0.000 2.067 183 A HA -0.132 4.189 4.320 0.000 0.000 0.219 183 A C 1.673 179.181 177.584 -0.126 0.000 1.158 183 A CA 0.884 52.904 52.037 -0.028 0.000 0.661 183 A CB -0.129 18.853 19.000 -0.029 0.000 0.801 183 A HN 0.382 nan 8.150 nan 0.000 0.452 184 D N 0.248 120.536 120.400 -0.188 0.000 2.378 184 D HA 0.015 4.655 4.640 0.000 0.000 0.222 184 D C 1.947 177.770 176.300 -0.794 0.000 0.980 184 D CA 0.944 54.740 54.000 -0.339 0.000 0.907 184 D CB -0.129 40.549 40.800 -0.203 0.000 0.899 184 D HN 0.476 nan 8.370 nan 0.000 0.527 185 A N 0.829 123.230 122.820 -0.698 0.000 2.019 185 A HA -0.217 4.103 4.320 0.000 0.000 0.219 185 A C 2.089 179.070 177.584 -1.006 0.000 1.164 185 A CA 1.385 52.869 52.037 -0.922 0.000 0.644 185 A CB -0.442 18.653 19.000 0.159 0.000 0.805 185 A HN 0.275 nan 8.150 nan 0.000 0.449 186 E N 0.038 119.569 120.200 -1.116 0.000 2.118 186 E HA -0.219 4.131 4.350 0.000 0.000 0.195 186 E C 0.992 177.125 176.600 -0.777 0.000 0.992 186 E CA 1.322 56.840 56.400 -1.471 0.000 0.804 186 E CB -0.120 29.051 29.700 -0.883 0.000 0.741 186 E HN 0.528 nan 8.360 nan 0.000 0.458 187 N N -0.290 118.044 118.700 -0.610 0.000 2.398 187 N HA 0.052 4.793 4.740 0.000 0.000 0.188 187 N C -0.347 175.043 175.510 -0.200 0.000 1.122 187 N CA 0.175 53.014 53.050 -0.351 0.000 0.866 187 N CB 0.044 38.366 38.487 -0.274 0.000 0.970 187 N HN 0.110 nan 8.380 nan 0.000 0.462 188 F N -0.091 119.770 119.950 -0.148 0.000 2.472 188 F HA 0.141 4.668 4.527 0.000 0.000 0.312 188 F C 1.392 177.137 175.800 -0.091 0.000 1.256 188 F CA -0.183 57.763 58.000 -0.089 0.000 1.275 188 F CB 0.691 39.664 39.000 -0.046 0.000 1.228 188 F HN -0.228 nan 8.300 nan 0.000 0.567 189 T N 0.708 115.354 114.554 0.153 0.000 2.993 189 T HA 0.438 4.789 4.350 0.000 0.000 0.312 189 T C -1.849 172.828 174.700 -0.037 0.000 1.115 189 T CA -0.627 61.491 62.100 0.031 0.000 1.027 189 T CB 1.444 70.302 68.868 -0.017 0.000 1.116 189 T HN 0.437 nan 8.240 nan 0.000 0.464 190 V N 6.679 126.565 119.914 -0.047 0.000 2.409 190 V HA 0.722 4.842 4.120 0.000 0.000 0.291 190 V C -0.460 175.600 176.094 -0.056 0.000 1.020 190 V CA -0.918 61.297 62.300 -0.141 0.000 0.848 190 V CB 1.194 32.856 31.823 -0.269 0.000 0.990 190 V HN 0.930 nan 8.190 nan 0.000 0.430 191 L N 8.369 129.531 121.223 -0.102 0.000 2.319 191 L HA 0.558 4.898 4.340 0.000 0.000 0.280 191 L C -0.459 176.395 176.870 -0.026 0.000 1.099 191 L CA 0.624 55.429 54.840 -0.058 0.000 0.828 191 L CB 0.672 42.685 42.059 -0.076 0.000 1.150 191 L HN 0.604 nan 8.230 nan 0.000 0.442 192 I N 6.038 126.653 120.570 0.074 0.000 2.420 192 I HA 0.319 4.489 4.170 0.000 0.000 0.282 192 I C -0.345 175.857 176.117 0.142 0.000 1.019 192 I CA -0.661 60.711 61.300 0.120 0.000 1.130 192 I CB 0.875 39.013 38.000 0.229 0.000 1.262 192 I HN 0.573 nan 8.210 nan 0.000 0.454 193 K N 5.170 125.626 120.400 0.095 0.000 2.143 193 K HA 0.389 4.710 4.320 0.000 0.000 0.272 193 K C -0.397 176.280 176.600 0.127 0.000 1.001 193 K CA -0.564 55.785 56.287 0.104 0.000 0.915 193 K CB 1.738 34.271 32.500 0.055 0.000 1.047 193 K HN 0.540 nan 8.250 nan 0.000 0.458 194 N N 2.545 121.343 118.700 0.164 0.000 2.581 194 N HA 0.049 4.789 4.740 0.000 0.000 0.279 194 N C -1.614 173.946 175.510 0.083 0.000 1.124 194 N CA -0.441 52.705 53.050 0.161 0.000 0.833 194 N CB 0.804 39.468 38.487 0.295 0.000 1.338 194 N HN 0.477 nan 8.380 nan 0.000 0.533 195 N N 3.695 122.374 118.700 -0.035 0.000 2.455 195 N HA 0.385 5.126 4.740 0.000 0.000 0.280 195 N C -0.883 174.446 175.510 -0.301 0.000 1.055 195 N CA -0.219 52.740 53.050 -0.152 0.000 0.961 195 N CB 0.688 39.108 38.487 -0.112 0.000 1.121 195 N HN 0.542 nan 8.380 nan 0.000 0.476 196 I N -0.405 119.845 120.570 -0.533 0.000 3.042 196 I HA 0.715 4.885 4.170 0.000 0.000 0.310 196 I C -0.535 175.207 176.117 -0.625 0.000 1.117 196 I CA -0.946 59.947 61.300 -0.679 0.000 1.003 196 I CB 2.066 39.359 38.000 -1.178 0.000 1.228 196 I HN 0.562 nan 8.210 nan 0.000 0.443 197 R N 2.269 122.422 120.500 -0.577 0.000 2.668 197 R HA 0.518 4.858 4.340 0.000 0.000 0.272 197 R C -2.205 173.824 176.300 -0.452 0.000 1.019 197 R CA -0.661 55.176 56.100 -0.437 0.000 0.894 197 R CB 1.602 31.747 30.300 -0.258 0.000 1.228 197 R HN 0.734 nan 8.270 nan 0.000 0.460 198 Y N 4.363 124.658 120.300 -0.008 0.000 2.417 198 Y HA 0.304 4.855 4.550 0.000 0.000 0.336 198 Y C -1.708 174.188 175.900 -0.007 0.000 0.961 198 Y CA -2.082 56.048 58.100 0.049 0.000 1.215 198 Y CB 1.732 40.348 38.460 0.261 0.000 1.120 198 Y HN 0.560 nan 8.280 nan 0.000 0.499 199 P HA -0.272 nan 4.420 nan 0.000 0.214 199 P C 1.817 179.088 177.300 -0.049 0.000 1.163 199 P CA 2.672 65.761 63.100 -0.018 0.000 0.889 199 P CB 0.342 32.012 31.700 -0.050 0.000 0.790 200 K N -0.544 119.745 120.400 -0.184 0.000 2.020 200 K HA -0.171 4.150 4.320 0.000 0.000 0.212 200 K C 1.638 178.096 176.600 -0.237 0.000 1.050 200 K CA 2.037 58.118 56.287 -0.343 0.000 0.929 200 K CB -2.159 29.922 32.500 -0.698 0.000 0.714 200 K HN 0.151 nan 8.250 nan 0.000 0.443 201 F N 0.803 120.820 119.950 0.110 0.000 2.731 201 F HA 0.244 4.771 4.527 0.000 0.000 0.304 201 F C 0.893 176.790 175.800 0.161 0.000 1.133 201 F CA -0.963 57.099 58.000 0.104 0.000 1.380 201 F CB -1.091 37.946 39.000 0.062 0.000 1.079 201 F HN 0.337 nan 8.300 nan 0.000 0.550 202 N N 1.429 120.276 118.700 0.245 0.000 2.698 202 N HA -0.312 4.428 4.740 0.000 0.000 0.258 202 N C -0.903 174.774 175.510 0.278 0.000 0.978 202 N CA 0.464 53.629 53.050 0.192 0.000 0.777 202 N CB -1.230 37.338 38.487 0.134 0.000 0.907 202 N HN 0.332 nan 8.380 nan 0.000 0.543 203 F N 0.991 121.045 119.950 0.174 0.000 2.556 203 F HA 0.585 5.112 4.527 0.000 0.000 0.314 203 F C -0.753 175.134 175.800 0.144 0.000 1.106 203 F CA -0.914 57.189 58.000 0.172 0.000 0.911 203 F CB 1.217 40.355 39.000 0.231 0.000 1.190 203 F HN 0.252 nan 8.300 nan 0.000 0.448 204 N N 4.484 122.621 118.700 -0.937 0.000 2.494 204 N HA 0.510 5.250 4.740 0.000 0.000 0.270 204 N C -2.178 172.816 175.510 -0.860 0.000 1.285 204 N CA -1.115 51.423 53.050 -0.853 0.000 0.812 204 N CB 3.275 41.517 38.487 -0.408 0.000 1.557 204 N HN 0.705 nan 8.380 nan 0.000 0.487 205 K N 0.193 120.223 120.400 -0.616 0.000 2.615 205 K HA 0.402 4.722 4.320 0.000 0.000 0.291 205 K C -1.682 174.763 176.600 -0.258 0.000 1.017 205 K CA -0.663 55.426 56.287 -0.330 0.000 0.882 205 K CB 2.523 34.937 32.500 -0.143 0.000 1.522 205 K HN 0.663 nan 8.250 nan 0.000 0.412 206 R N 1.273 121.766 120.500 -0.011 0.000 2.750 206 R HA 0.228 4.568 4.340 0.000 0.000 0.281 206 R C 0.593 177.093 176.300 0.333 0.000 0.972 206 R CA -0.889 55.265 56.100 0.090 0.000 0.912 206 R CB 1.135 31.463 30.300 0.047 0.000 1.187 206 R HN 0.760 nan 8.270 nan 0.000 0.464 207 N N 2.195 121.158 118.700 0.439 0.000 2.585 207 N HA -0.091 4.650 4.740 0.000 0.000 0.188 207 N C 0.135 175.810 175.510 0.276 0.000 1.102 207 N CA 0.900 54.209 53.050 0.432 0.000 0.920 207 N CB 0.034 38.789 38.487 0.446 0.000 0.963 207 N HN 0.546 nan 8.380 nan 0.000 0.447 208 I N 1.724 122.418 120.570 0.208 0.000 2.282 208 I HA 0.145 4.315 4.170 0.000 0.000 0.290 208 I C -0.227 175.972 176.117 0.136 0.000 1.090 208 I CA -0.945 60.446 61.300 0.151 0.000 1.231 208 I CB 0.493 38.558 38.000 0.109 0.000 1.434 208 I HN -0.178 nan 8.210 nan 0.000 0.487 209 L N 9.070 130.374 121.223 0.135 0.000 2.483 209 L HA 0.118 4.458 4.340 0.000 0.000 0.276 209 L C -1.174 175.742 176.870 0.078 0.000 1.213 209 L CA -0.747 54.158 54.840 0.108 0.000 0.843 209 L CB -0.314 41.799 42.059 0.090 0.000 1.107 209 L HN 0.336 nan 8.230 nan 0.000 0.487 210 P HA -0.056 nan 4.420 nan 0.000 0.223 210 P C 0.504 177.821 177.300 0.029 0.000 1.151 210 P CA 1.218 64.345 63.100 0.046 0.000 0.787 210 P CB -0.052 31.674 31.700 0.044 0.000 0.788 211 N N 0.460 119.170 118.700 0.017 0.000 2.878 211 N HA 0.236 4.976 4.740 0.000 0.000 0.282 211 N C 0.067 175.567 175.510 -0.018 0.000 1.284 211 N CA 0.116 53.160 53.050 -0.009 0.000 1.053 211 N CB -1.199 37.270 38.487 -0.030 0.000 1.382 211 N HN 0.124 nan 8.380 nan 0.000 0.529 212 I N 0.315 120.893 120.570 0.014 0.000 2.512 212 I HA 0.242 4.412 4.170 0.000 0.000 0.287 212 I C -1.045 175.111 176.117 0.067 0.000 1.069 212 I CA -1.142 60.179 61.300 0.035 0.000 1.056 212 I CB 1.794 39.861 38.000 0.112 0.000 1.229 212 I HN 0.228 nan 8.210 nan 0.000 0.429 213 N N 3.758 122.497 118.700 0.066 0.000 2.441 213 N HA 0.047 4.787 4.740 0.000 0.000 0.251 213 N C 0.770 176.359 175.510 0.133 0.000 1.242 213 N CA 0.048 53.152 53.050 0.089 0.000 0.898 213 N CB 0.929 39.469 38.487 0.088 0.000 1.100 213 N HN 0.528 nan 8.380 nan 0.000 0.443 214 S N 0.531 116.281 115.700 0.084 0.000 2.395 214 S HA -0.059 4.412 4.470 0.000 0.000 0.225 214 S C 1.872 176.509 174.600 0.062 0.000 1.027 214 S CA 0.392 58.631 58.200 0.065 0.000 0.965 214 S CB -0.016 63.207 63.200 0.038 0.000 0.812 214 S HN 0.546 nan 8.310 nan 0.000 0.482 215 S N 0.576 116.318 115.700 0.071 0.000 2.419 215 S HA -0.066 4.404 4.470 0.000 0.000 0.233 215 S C 1.443 176.104 174.600 0.102 0.000 1.016 215 S CA 0.740 58.979 58.200 0.066 0.000 0.974 215 S CB -0.353 62.882 63.200 0.058 0.000 0.786 215 S HN 0.672 nan 8.310 nan 0.000 0.492 216 Y N 2.002 122.306 120.300 0.007 0.000 2.145 216 Y HA -0.075 4.475 4.550 0.000 0.000 0.286 216 Y C 1.638 177.540 175.900 0.004 0.000 1.145 216 Y CA 1.389 59.493 58.100 0.006 0.000 1.148 216 Y CB -0.164 38.294 38.460 -0.004 0.000 0.981 216 Y HN 0.144 nan 8.280 nan 0.000 0.507 217 L N -0.550 120.578 121.223 -0.159 0.000 2.551 217 L HA -0.120 4.221 4.340 0.000 0.000 0.228 217 L C 2.264 179.040 176.870 -0.157 0.000 1.153 217 L CA 0.964 55.656 54.840 -0.247 0.000 0.851 217 L CB -0.705 41.294 42.059 -0.100 0.000 0.959 217 L HN 0.233 nan 8.230 nan 0.000 0.451 218 T N -1.506 113.002 114.554 -0.076 0.000 2.915 218 T HA -0.212 4.138 4.350 0.000 0.000 0.269 218 T C 1.377 176.090 174.700 0.022 0.000 1.071 218 T CA 1.644 63.733 62.100 -0.018 0.000 1.132 218 T CB -0.044 68.835 68.868 0.018 0.000 0.878 218 T HN 0.524 nan 8.240 nan 0.000 0.479 219 H N -1.395 117.585 119.070 -0.150 0.000 3.770 219 H HA 0.283 4.839 4.556 0.000 0.000 0.264 219 H C 0.627 175.843 175.328 -0.186 0.000 1.164 219 H CA -0.407 55.563 56.048 -0.131 0.000 1.158 219 H CB -0.338 29.378 29.762 -0.076 0.000 1.653 219 H HN 0.467 nan 8.280 nan 0.000 0.795 220 c N 0.640 119.028 118.600 -0.353 0.000 2.745 220 c HA 0.633 5.203 4.570 0.000 0.000 0.387 220 c C 0.263 174.124 174.090 -0.382 0.000 1.312 220 c CA -0.326 55.725 56.329 -0.464 0.000 2.204 220 c CB 0.432 42.331 42.510 -1.018 0.000 2.686 220 c HN 0.197 nan 8.230 nan 0.000 0.705 221 V N 2.808 122.547 119.914 -0.291 0.000 2.752 221 V HA 0.301 4.421 4.120 0.000 0.000 0.302 221 V C -0.264 175.734 176.094 -0.160 0.000 1.133 221 V CA -0.356 61.808 62.300 -0.225 0.000 0.919 221 V CB 1.300 33.007 31.823 -0.194 0.000 1.026 221 V HN 0.975 nan 8.190 nan 0.000 0.429 222 F N 4.505 124.246 119.950 -0.348 0.000 2.642 222 F HA 0.386 4.913 4.527 0.000 0.000 0.371 222 F C 0.668 176.391 175.800 -0.128 0.000 1.120 222 F CA 1.445 59.255 58.000 -0.318 0.000 1.331 222 F CB 0.637 39.262 39.000 -0.624 0.000 1.044 222 F HN 0.686 nan 8.300 nan 0.000 0.594 223 S N 4.906 119.986 115.700 -1.033 0.000 2.570 223 S HA 0.310 4.780 4.470 0.000 0.000 0.286 223 S C 0.142 174.237 174.600 -0.841 0.000 1.143 223 S CA -1.073 56.704 58.200 -0.706 0.000 0.921 223 S CB 1.639 64.660 63.200 -0.298 0.000 1.108 223 S HN 0.848 nan 8.310 nan 0.000 0.456 224 R N 2.060 122.234 120.500 -0.543 0.000 2.103 224 R HA -0.027 4.313 4.340 0.000 0.000 0.242 224 R C 2.218 178.408 176.300 -0.183 0.000 1.142 224 R CA 2.763 58.701 56.100 -0.270 0.000 0.960 224 R CB -1.158 29.137 30.300 -0.008 0.000 0.858 224 R HN 0.868 nan 8.270 nan 0.000 0.439 225 K N -0.545 119.764 120.400 -0.152 0.000 1.975 225 K HA -0.083 4.237 4.320 0.000 0.000 0.217 225 K C 2.249 178.785 176.600 -0.106 0.000 1.037 225 K CA 1.993 58.222 56.287 -0.097 0.000 0.971 225 K CB -1.943 30.514 32.500 -0.072 0.000 0.749 225 K HN 0.597 nan 8.250 nan 0.000 0.444 226 T N -0.492 113.994 114.554 -0.113 0.000 2.612 226 T HA -0.083 4.267 4.350 0.000 0.000 0.259 226 T C 0.343 174.990 174.700 -0.088 0.000 1.065 226 T CA 1.258 63.308 62.100 -0.084 0.000 1.167 226 T CB -0.328 68.502 68.868 -0.064 0.000 0.863 226 T HN 0.472 nan 8.240 nan 0.000 0.407 227 D N 2.865 123.188 120.400 -0.128 0.000 2.493 227 D HA 0.312 4.952 4.640 0.000 0.000 0.235 227 D C -2.204 173.969 176.300 -0.213 0.000 1.117 227 D CA -1.745 52.209 54.000 -0.075 0.000 0.930 227 D CB 1.622 42.431 40.800 0.014 0.000 1.010 227 D HN 0.313 nan 8.370 nan 0.000 0.514 228 P HA 0.053 nan 4.420 nan 0.000 0.235 228 P C 0.475 177.877 177.300 0.171 0.000 1.177 228 P CA 0.430 63.483 63.100 -0.079 0.000 0.785 228 P CB 0.684 32.389 31.700 0.008 0.000 0.885 229 D N -1.591 118.893 120.400 0.140 0.000 2.368 229 D HA 0.041 4.681 4.640 0.000 0.000 0.218 229 D C -0.167 176.241 176.300 0.180 0.000 1.112 229 D CA 0.030 54.143 54.000 0.189 0.000 0.834 229 D CB -0.278 40.607 40.800 0.141 0.000 0.953 229 D HN 0.083 nan 8.370 nan 0.000 0.505 230 c N 2.868 121.535 118.600 0.112 0.000 2.256 230 c HA 0.286 4.856 4.570 0.000 0.000 0.333 230 c C -1.465 172.435 174.090 -0.316 0.000 1.183 230 c CA -1.756 54.529 56.329 -0.072 0.000 1.692 230 c CB 0.228 42.640 42.510 -0.163 0.000 2.274 230 c HN 0.051 nan 8.230 nan 0.000 0.509 231 P HA 0.110 nan 4.420 nan 0.000 0.245 231 P C -0.086 176.908 177.300 -0.510 0.000 1.212 231 P CA 0.854 63.712 63.100 -0.403 0.000 0.774 231 P CB -0.264 31.405 31.700 -0.052 0.000 0.999 232 I N 0.298 120.572 120.570 -0.492 0.000 2.291 232 I HA 0.216 4.386 4.170 0.000 0.000 0.290 232 I C -0.106 175.783 176.117 -0.380 0.000 1.050 232 I CA -0.692 60.415 61.300 -0.321 0.000 1.245 232 I CB -0.073 37.786 38.000 -0.235 0.000 1.405 232 I HN -0.236 nan 8.210 nan 0.000 0.478 233 F N 4.116 124.019 119.950 -0.078 0.000 2.404 233 F HA 0.598 5.125 4.527 0.001 0.000 0.339 233 F C 1.089 176.864 175.800 -0.042 0.000 1.105 233 F CA -0.630 57.344 58.000 -0.042 0.000 1.087 233 F CB 0.674 39.630 39.000 -0.074 0.000 1.143 233 F HN 0.494 nan 8.300 nan 0.000 0.491 234 R N 3.050 123.628 120.500 0.130 0.000 2.594 234 R HA 0.335 4.675 4.340 0.000 0.000 0.272 234 R C 0.753 177.094 176.300 0.067 0.000 1.074 234 R CA -0.256 55.873 56.100 0.049 0.000 1.105 234 R CB -0.384 29.910 30.300 -0.010 0.000 1.008 234 R HN 0.954 nan 8.270 nan 0.000 0.472 235 L N 2.042 123.284 121.223 0.032 0.000 1.976 235 L HA -0.074 4.266 4.340 0.000 0.000 0.209 235 L C 3.031 179.989 176.870 0.147 0.000 1.071 235 L CA 2.116 57.021 54.840 0.109 0.000 0.746 235 L CB -0.673 41.485 42.059 0.165 0.000 0.890 235 L HN 0.992 nan 8.230 nan 0.000 0.432 236 G N 0.199 108.933 108.800 -0.110 0.000 2.513 236 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 236 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 236 G C 1.036 175.957 174.900 0.035 0.000 1.160 236 G CA 1.383 46.448 45.100 -0.059 0.000 0.767 236 G HN 0.365 nan 8.290 nan 0.000 0.571 237 D N 0.394 120.791 120.400 -0.005 0.000 2.149 237 D HA -0.078 4.562 4.640 0.000 0.000 0.198 237 D C 2.440 178.662 176.300 -0.131 0.000 0.990 237 D CA 0.419 54.402 54.000 -0.028 0.000 0.839 237 D CB -0.215 40.598 40.800 0.021 0.000 0.948 237 D HN 0.410 nan 8.370 nan 0.000 0.460 238 I N 0.209 120.724 120.570 -0.092 0.000 2.142 238 I HA -0.229 3.941 4.170 0.000 0.000 0.240 238 I C 2.274 178.358 176.117 -0.055 0.000 1.078 238 I CA 0.747 61.906 61.300 -0.237 0.000 1.343 238 I CB -0.123 37.999 38.000 0.203 0.000 1.046 238 I HN -0.073 nan 8.210 nan 0.000 0.405 239 V N 0.921 120.930 119.914 0.158 0.000 2.358 239 V HA -0.200 3.920 4.120 0.000 0.000 0.246 239 V C 2.534 178.670 176.094 0.070 0.000 1.047 239 V CA 2.095 64.487 62.300 0.154 0.000 1.035 239 V CB -1.381 30.598 31.823 0.259 0.000 0.658 239 V HN 0.572 nan 8.190 nan 0.000 0.452 240 G N -0.222 108.608 108.800 0.049 0.000 2.587 240 G HA2 -0.373 3.587 3.960 0.000 0.000 0.217 240 G HA3 -0.373 3.587 3.960 0.000 0.000 0.217 240 G C 1.418 176.313 174.900 -0.009 0.000 1.240 240 G CA 1.140 46.251 45.100 0.019 0.000 0.794 240 G HN 0.524 nan 8.290 nan 0.000 0.580 241 E N 0.699 120.853 120.200 -0.076 0.000 2.208 241 E HA -0.147 4.203 4.350 0.000 0.000 0.202 241 E C 2.297 178.913 176.600 0.027 0.000 1.014 241 E CA 1.475 57.832 56.400 -0.071 0.000 0.819 241 E CB -0.430 29.097 29.700 -0.288 0.000 0.735 241 E HN 0.383 nan 8.360 nan 0.000 0.469 242 A N 0.045 122.892 122.820 0.045 0.000 2.259 242 A HA 0.032 4.353 4.320 0.000 0.000 0.208 242 A C -0.077 177.547 177.584 0.067 0.000 1.201 242 A CA 0.590 52.691 52.037 0.107 0.000 0.824 242 A CB -0.049 19.032 19.000 0.136 0.000 0.838 242 A HN 0.235 nan 8.150 nan 0.000 0.485 243 E N 0.067 120.296 120.200 0.048 0.000 2.358 243 E HA -0.130 4.220 4.350 0.000 0.000 0.246 243 E C -0.435 176.182 176.600 0.028 0.000 1.127 243 E CA 1.069 57.491 56.400 0.036 0.000 0.726 243 E CB -1.605 28.118 29.700 0.039 0.000 1.272 243 E HN 0.798 nan 8.360 nan 0.000 0.390 244 E N -0.092 120.125 120.200 0.029 0.000 2.446 244 E HA 0.531 4.881 4.350 0.000 0.000 0.269 244 E C -0.753 175.865 176.600 0.031 0.000 0.977 244 E CA -0.718 55.693 56.400 0.019 0.000 0.854 244 E CB 1.309 31.013 29.700 0.007 0.000 1.545 244 E HN 0.024 nan 8.360 nan 0.000 0.448 245 D N -0.053 120.360 120.400 0.022 0.000 2.620 245 D HA 0.198 4.838 4.640 0.000 0.000 0.252 245 D C 0.014 176.353 176.300 0.065 0.000 1.207 245 D CA -0.506 53.523 54.000 0.050 0.000 0.884 245 D CB 0.500 41.318 40.800 0.030 0.000 1.262 245 D HN 0.316 nan 8.370 nan 0.000 0.552 246 F N 2.579 122.521 119.950 -0.014 0.000 2.120 246 F HA -0.229 4.298 4.527 0.001 0.000 0.300 246 F C 1.910 177.693 175.800 -0.028 0.000 1.095 246 F CA 1.588 59.581 58.000 -0.012 0.000 1.249 246 F CB 0.413 39.410 39.000 -0.004 0.000 0.995 246 F HN 0.437 nan 8.300 nan 0.000 0.480 247 Q N 0.322 120.248 119.800 0.209 0.000 2.172 247 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 247 Q C 2.373 178.373 176.000 -0.001 0.000 0.964 247 Q CA 1.776 57.648 55.803 0.114 0.000 0.855 247 Q CB -0.478 28.310 28.738 0.083 0.000 0.918 247 Q HN 0.725 nan 8.270 nan 0.000 0.444 248 I N -3.311 117.248 120.570 -0.019 0.000 2.406 248 I HA -0.114 4.056 4.170 0.000 0.000 0.249 248 I C 2.473 178.537 176.117 -0.089 0.000 1.122 248 I CA 0.832 62.102 61.300 -0.048 0.000 1.431 248 I CB -0.375 37.605 38.000 -0.034 0.000 1.087 248 I HN -0.004 nan 8.210 nan 0.000 0.424 249 M N 1.938 121.462 119.600 -0.127 0.000 2.059 249 M HA -0.110 4.370 4.480 0.000 0.000 0.259 249 M C 2.427 178.597 176.300 -0.218 0.000 1.072 249 M CA 2.230 57.421 55.300 -0.181 0.000 1.117 249 M CB -0.204 32.245 32.600 -0.252 0.000 1.320 249 M HN 0.418 nan 8.290 nan 0.000 0.408 250 A N -0.666 121.960 122.820 -0.324 0.000 2.285 250 A HA -0.110 4.210 4.320 0.000 0.000 0.214 250 A C 1.986 179.475 177.584 -0.157 0.000 1.188 250 A CA 1.440 53.295 52.037 -0.302 0.000 0.707 250 A CB -1.068 17.735 19.000 -0.328 0.000 0.771 250 A HN 0.516 nan 8.150 nan 0.000 0.488 251 V N -1.067 118.757 119.914 -0.150 0.000 2.426 251 V HA 0.056 4.176 4.120 0.000 0.000 0.242 251 V C 2.637 178.574 176.094 -0.262 0.000 1.036 251 V CA 2.316 64.510 62.300 -0.178 0.000 1.044 251 V CB -0.271 31.459 31.823 -0.154 0.000 0.688 251 V HN 0.604 nan 8.190 nan 0.000 0.462 252 R N -0.455 119.940 120.500 -0.175 0.000 2.365 252 R HA 0.566 4.906 4.340 0.000 0.000 0.223 252 R C 1.182 177.550 176.300 0.113 0.000 0.899 252 R CA 1.268 57.298 56.100 -0.117 0.000 1.059 252 R CB -0.543 29.706 30.300 -0.084 0.000 1.086 252 R HN 1.757 nan 8.270 nan 0.000 0.522 253 G N -2.055 106.775 108.800 0.050 0.000 2.746 253 G HA2 0.440 4.401 3.960 0.000 0.000 0.685 253 G HA3 0.440 4.401 3.960 0.000 0.000 0.685 253 G C 0.288 175.218 174.900 0.049 0.000 1.350 253 G CA -0.282 44.877 45.100 0.099 0.000 0.837 253 G HN 1.650 nan 8.290 nan 0.000 0.564 254 G N -2.275 106.534 108.800 0.016 0.000 2.430 254 G HA2 0.896 4.856 3.960 0.000 0.000 0.300 254 G HA3 0.896 4.856 3.960 0.000 0.000 0.300 254 G C -0.727 174.043 174.900 -0.217 0.000 1.330 254 G CA 0.659 45.726 45.100 -0.056 0.000 0.813 254 G HN 2.374 nan 8.290 nan 0.000 0.487 255 V N -2.639 117.126 119.914 -0.247 0.000 2.525 255 V HA 0.824 4.944 4.120 0.000 0.000 0.299 255 V C -0.394 175.508 176.094 -0.320 0.000 1.034 255 V CA -1.062 61.015 62.300 -0.372 0.000 0.863 255 V CB 1.638 33.267 31.823 -0.322 0.000 0.999 255 V HN 0.699 nan 8.190 nan 0.000 0.423 256 M N 4.210 123.531 119.600 -0.465 0.000 2.157 256 M HA 0.547 5.027 4.480 0.000 0.000 0.354 256 M C 0.553 176.763 176.300 -0.149 0.000 1.170 256 M CA -0.127 54.992 55.300 -0.302 0.000 1.060 256 M CB 1.341 33.685 32.600 -0.428 0.000 1.615 256 M HN 1.016 nan 8.290 nan 0.000 0.460 257 G N 3.063 111.832 108.800 -0.053 0.000 2.350 257 G HA2 0.490 4.450 3.960 0.000 0.000 0.306 257 G HA3 0.490 4.450 3.960 0.000 0.000 0.306 257 G C -0.475 174.405 174.900 -0.033 0.000 1.094 257 G CA -0.388 44.694 45.100 -0.030 0.000 0.953 257 G HN 0.544 nan 8.290 nan 0.000 0.420 258 V N 4.024 123.908 119.914 -0.050 0.000 2.304 258 V HA 0.168 4.288 4.120 0.000 0.000 0.262 258 V C 0.265 176.239 176.094 -0.202 0.000 1.061 258 V CA -0.375 61.784 62.300 -0.235 0.000 0.872 258 V CB 0.244 31.976 31.823 -0.151 0.000 1.077 258 V HN 0.742 nan 8.190 nan 0.000 0.480 259 Q N 4.497 124.156 119.800 -0.234 0.000 2.279 259 Q HA 0.560 4.900 4.340 0.000 0.000 0.256 259 Q C -0.676 175.216 176.000 -0.181 0.000 0.937 259 Q CA -0.042 55.716 55.803 -0.074 0.000 0.933 259 Q CB 1.883 30.661 28.738 0.066 0.000 1.189 259 Q HN 0.648 nan 8.270 nan 0.000 0.417 260 I N 2.639 123.115 120.570 -0.156 0.000 2.339 260 I HA 0.366 4.536 4.170 0.000 0.000 0.290 260 I C -0.111 175.703 176.117 -0.504 0.000 0.994 260 I CA -0.503 60.584 61.300 -0.355 0.000 1.191 260 I CB 1.280 39.154 38.000 -0.211 0.000 1.343 260 I HN 0.374 nan 8.210 nan 0.000 0.458 261 R N 5.858 125.937 120.500 -0.701 0.000 2.310 261 R HA 0.335 4.675 4.340 0.000 0.000 0.324 261 R C -1.740 174.197 176.300 -0.605 0.000 0.955 261 R CA -0.620 54.985 56.100 -0.824 0.000 0.830 261 R CB 0.943 30.810 30.300 -0.723 0.000 1.154 261 R HN 0.508 nan 8.270 nan 0.000 0.458 262 W N 4.317 125.420 121.300 -0.329 0.000 2.289 262 W HA 0.260 4.920 4.660 0.000 0.000 0.342 262 W C -0.653 175.883 176.519 0.028 0.000 0.958 262 W CA -0.565 56.730 57.345 -0.083 0.000 1.492 262 W CB 1.007 30.471 29.460 0.008 0.000 1.336 262 W HN 0.316 nan 8.180 nan 0.000 0.371 263 D N 2.617 123.093 120.400 0.128 0.000 2.472 263 D HA 0.287 4.927 4.640 0.000 0.000 0.234 263 D C -0.602 175.758 176.300 0.100 0.000 1.088 263 D CA -0.113 53.951 54.000 0.107 0.000 0.882 263 D CB 0.579 41.394 40.800 0.024 0.000 1.037 263 D HN 0.069 nan 8.370 nan 0.000 0.520 264 c N 1.055 119.724 118.600 0.114 0.000 2.391 264 c HA 0.415 4.985 4.570 0.000 0.000 0.339 264 c C 0.316 174.344 174.090 -0.104 0.000 1.205 264 c CA -0.805 55.553 56.329 0.047 0.000 1.937 264 c CB 1.673 44.258 42.510 0.126 0.000 2.341 264 c HN 0.455 nan 8.230 nan 0.000 0.516 265 D N 1.161 121.485 120.400 -0.125 0.000 2.412 265 D HA 0.416 5.056 4.640 0.000 0.000 0.224 265 D C 0.886 177.016 176.300 -0.283 0.000 1.093 265 D CA -0.181 53.693 54.000 -0.210 0.000 0.850 265 D CB 1.104 41.792 40.800 -0.186 0.000 1.046 265 D HN 0.505 nan 8.370 nan 0.000 0.507 266 L N 3.376 124.351 121.223 -0.414 0.000 2.083 266 L HA -0.174 4.166 4.340 0.000 0.000 0.209 266 L C 1.874 178.514 176.870 -0.383 0.000 1.083 266 L CA 2.575 57.093 54.840 -0.536 0.000 0.752 266 L CB -1.462 40.099 42.059 -0.831 0.000 0.899 266 L HN 0.579 nan 8.230 nan 0.000 0.433 267 D N -1.334 118.889 120.400 -0.294 0.000 2.263 267 D HA -0.084 4.556 4.640 0.000 0.000 0.208 267 D C 1.141 177.339 176.300 -0.171 0.000 0.971 267 D CA 0.604 54.495 54.000 -0.182 0.000 0.867 267 D CB -0.455 40.296 40.800 -0.082 0.000 0.929 267 D HN 0.522 nan 8.370 nan 0.000 0.492 268 M N 0.597 120.069 119.600 -0.213 0.000 2.157 268 M HA 0.263 4.743 4.480 0.000 0.000 0.304 268 M C -2.116 174.112 176.300 -0.121 0.000 1.171 268 M CA -2.029 53.121 55.300 -0.249 0.000 1.157 268 M CB -0.581 31.800 32.600 -0.366 0.000 1.403 268 M HN -0.213 nan 8.290 nan 0.000 0.473 269 P HA 0.135 nan 4.420 nan 0.000 0.268 269 P C 0.521 177.960 177.300 0.231 0.000 1.205 269 P CA 0.301 63.521 63.100 0.200 0.000 0.771 269 P CB 0.146 32.110 31.700 0.441 0.000 0.858 270 Q N 1.683 121.566 119.800 0.138 0.000 2.443 270 Q HA -0.180 4.160 4.340 0.000 0.000 0.213 270 Q C 2.165 178.319 176.000 0.256 0.000 0.982 270 Q CA 2.160 58.063 55.803 0.167 0.000 0.894 270 Q CB -1.347 27.542 28.738 0.251 0.000 0.947 270 Q HN 0.460 nan 8.270 nan 0.000 0.480 271 S N -1.552 114.284 115.700 0.226 0.000 2.461 271 S HA -0.051 4.419 4.470 0.000 0.000 0.228 271 S C 1.238 175.880 174.600 0.070 0.000 1.005 271 S CA 0.790 59.058 58.200 0.114 0.000 0.942 271 S CB -0.340 62.859 63.200 -0.001 0.000 0.776 271 S HN 0.877 nan 8.310 nan 0.000 0.514 272 W N 0.964 122.298 121.300 0.056 0.000 3.047 272 W HA 0.350 5.010 4.660 0.000 0.000 0.250 272 W C 1.038 177.597 176.519 0.066 0.000 1.314 272 W CA -0.797 56.572 57.345 0.041 0.000 1.540 272 W CB -0.831 28.633 29.460 0.007 0.000 1.127 272 W HN 0.190 nan 8.180 nan 0.000 0.679 273 c N 2.605 121.395 118.600 0.316 0.000 2.555 273 c HA 0.559 5.129 4.570 0.000 0.000 0.385 273 c C 0.361 174.634 174.090 0.304 0.000 1.296 273 c CA -0.223 56.310 56.329 0.340 0.000 1.757 273 c CB -1.698 41.107 42.510 0.492 0.000 2.445 273 c HN -0.073 nan 8.230 nan 0.000 0.571 274 V N 7.923 127.932 119.914 0.159 0.000 3.012 274 V HA 0.490 4.610 4.120 0.000 0.000 0.307 274 V C -2.384 173.439 176.094 -0.451 0.000 1.166 274 V CA -1.183 61.077 62.300 -0.066 0.000 0.974 274 V CB 2.352 34.161 31.823 -0.024 0.000 1.040 274 V HN 0.681 nan 8.190 nan 0.000 0.428 275 P HA 0.532 nan 4.420 nan 0.000 0.281 275 P C -0.562 176.221 177.300 -0.863 0.000 1.252 275 P CA -0.125 62.164 63.100 -1.351 0.000 0.778 275 P CB 0.500 31.279 31.700 -1.536 0.000 0.895 276 R N 2.935 122.986 120.500 -0.750 0.000 2.246 276 R HA 0.398 4.738 4.340 0.000 0.000 0.332 276 R C -0.741 175.281 176.300 -0.464 0.000 0.974 276 R CA -0.572 55.266 56.100 -0.436 0.000 0.837 276 R CB -0.580 29.579 30.300 -0.234 0.000 1.145 276 R HN 0.504 nan 8.270 nan 0.000 0.467 277 Y N 1.120 121.346 120.300 -0.125 0.000 2.316 277 Y HA 0.494 5.044 4.550 0.000 0.000 0.331 277 Y C 0.913 176.697 175.900 -0.192 0.000 1.083 277 Y CA 0.036 57.994 58.100 -0.237 0.000 1.206 277 Y CB 1.924 40.242 38.460 -0.237 0.000 1.195 277 Y HN 0.655 nan 8.280 nan 0.000 0.497 278 T N 2.818 117.208 114.554 -0.274 0.000 2.907 278 T HA 0.712 5.062 4.350 0.000 0.000 0.290 278 T C -1.369 173.025 174.700 -0.509 0.000 1.066 278 T CA -0.973 61.045 62.100 -0.136 0.000 1.012 278 T CB 1.335 70.189 68.868 -0.024 0.000 1.184 278 T HN 0.250 nan 8.240 nan 0.000 0.522 279 F N 0.450 120.427 119.950 0.045 0.000 2.607 279 F HA 0.593 5.120 4.527 0.000 0.000 0.322 279 F C 0.182 176.000 175.800 0.031 0.000 1.176 279 F CA -0.898 57.120 58.000 0.029 0.000 0.977 279 F CB 1.956 40.976 39.000 0.033 0.000 1.242 279 F HN 0.150 nan 8.300 nan 0.000 0.465 280 R N 1.158 121.748 120.500 0.150 0.000 2.686 280 R HA 0.605 4.945 4.340 0.000 0.000 0.283 280 R C -0.857 175.471 176.300 0.046 0.000 0.978 280 R CA -1.412 54.739 56.100 0.084 0.000 0.897 280 R CB 2.852 33.176 30.300 0.040 0.000 1.192 280 R HN 0.603 nan 8.270 nan 0.000 0.457 281 R N 2.392 122.905 120.500 0.022 0.000 2.390 281 R HA 0.168 4.508 4.340 0.000 0.000 0.291 281 R C 0.200 176.482 176.300 -0.029 0.000 1.070 281 R CA 0.205 56.291 56.100 -0.025 0.000 1.014 281 R CB 0.469 30.753 30.300 -0.026 0.000 1.007 281 R HN 0.675 nan 8.270 nan 0.000 0.466 282 L N 1.943 123.134 121.223 -0.054 0.000 2.388 282 L HA 0.168 4.509 4.340 0.000 0.000 0.209 282 L C 0.449 177.302 176.870 -0.028 0.000 1.061 282 L CA 0.008 54.823 54.840 -0.041 0.000 0.834 282 L CB -0.317 41.709 42.059 -0.055 0.000 1.029 282 L HN 0.752 nan 8.230 nan 0.000 0.473 283 D N -0.240 120.141 120.400 -0.031 0.000 2.354 283 D HA -0.004 4.637 4.640 0.000 0.000 0.247 283 D C -0.288 176.009 176.300 -0.006 0.000 1.138 283 D CA -0.426 53.570 54.000 -0.006 0.000 0.958 283 D CB 0.772 41.581 40.800 0.014 0.000 1.144 283 D HN -0.173 nan 8.370 nan 0.000 0.458 284 N N -0.908 117.794 118.700 0.003 0.000 2.444 284 N HA 0.223 4.964 4.740 0.000 0.000 0.271 284 N C 0.663 176.173 175.510 -0.000 0.000 1.069 284 N CA -0.175 52.876 53.050 0.001 0.000 0.965 284 N CB 1.340 39.828 38.487 0.003 0.000 1.092 284 N HN 0.536 nan 8.380 nan 0.000 0.476 285 K N 2.050 122.446 120.400 -0.005 0.000 2.305 285 K HA -0.009 4.312 4.320 0.000 0.000 0.199 285 K C 0.421 177.017 176.600 -0.006 0.000 1.047 285 K CA 0.816 57.098 56.287 -0.009 0.000 0.976 285 K CB -0.588 31.904 32.500 -0.014 0.000 0.765 285 K HN 0.779 nan 8.250 nan 0.000 0.474 286 D N 0.657 121.055 120.400 -0.004 0.000 2.389 286 D HA 0.077 4.717 4.640 0.000 0.000 0.263 286 D C -1.753 174.545 176.300 -0.002 0.000 1.255 286 D CA -2.237 51.761 54.000 -0.003 0.000 0.914 286 D CB 1.516 42.315 40.800 -0.002 0.000 1.116 286 D HN 0.042 nan 8.370 nan 0.000 0.502 287 P HA -0.075 nan 4.420 nan 0.000 0.216 287 P C -0.184 177.115 177.300 -0.002 0.000 1.150 287 P CA 0.826 63.924 63.100 -0.003 0.000 0.837 287 P CB 0.196 31.893 31.700 -0.006 0.000 0.786 288 D N -1.035 119.364 120.400 -0.002 0.000 2.358 288 D HA 0.037 4.677 4.640 0.000 0.000 0.244 288 D C 0.766 177.066 176.300 -0.001 0.000 1.163 288 D CA 0.013 54.012 54.000 -0.002 0.000 0.945 288 D CB -0.155 40.644 40.800 -0.002 0.000 1.152 288 D HN -0.083 nan 8.370 nan 0.000 0.451 289 N N 0.975 119.674 118.700 -0.001 0.000 2.776 289 N HA -0.221 4.519 4.740 0.000 0.000 0.250 289 N C -1.138 174.372 175.510 0.001 0.000 1.112 289 N CA 1.153 54.203 53.050 -0.000 0.000 0.733 289 N CB -1.073 37.414 38.487 -0.000 0.000 1.097 289 N HN 0.708 nan 8.380 nan 0.000 0.558 290 N N -2.546 116.155 118.700 0.001 0.000 3.413 290 N HA 0.520 5.260 4.740 0.000 0.000 0.273 290 N C -1.159 174.352 175.510 0.002 0.000 1.458 290 N CA 0.100 53.152 53.050 0.002 0.000 0.860 290 N CB 0.610 39.100 38.487 0.005 0.000 1.556 290 N HN 0.369 nan 8.380 nan 0.000 0.475 291 V N -5.009 114.907 119.914 0.003 0.000 3.181 291 V HA 0.940 5.060 4.120 0.000 0.000 0.308 291 V C 0.591 176.687 176.094 0.004 0.000 1.214 291 V CA -0.629 61.672 62.300 0.002 0.000 1.053 291 V CB 0.645 32.467 31.823 -0.002 0.000 1.069 291 V HN 2.071 nan 8.190 nan 0.000 0.441 292 A N -0.006 122.815 122.820 0.001 0.000 2.519 292 A HA -0.067 4.253 4.320 0.000 0.000 0.297 292 A C -1.591 176.004 177.584 0.018 0.000 1.472 292 A CA 0.556 52.592 52.037 -0.001 0.000 0.739 292 A CB -2.590 16.399 19.000 -0.018 0.000 1.096 292 A HN 0.940 nan 8.150 nan 0.000 0.414 293 P HA 0.436 nan 4.420 nan 0.000 0.267 293 P C 1.297 178.633 177.300 0.060 0.000 1.200 293 P CA 1.267 64.387 63.100 0.033 0.000 0.772 293 P CB 0.507 32.221 31.700 0.022 0.000 0.855 294 G N 1.142 109.981 108.800 0.066 0.000 2.547 294 G HA2 -0.229 3.731 3.960 0.000 0.000 0.271 294 G HA3 -0.229 3.731 3.960 0.000 0.000 0.271 294 G C -1.290 173.725 174.900 0.191 0.000 1.209 294 G CA 0.194 45.356 45.100 0.104 0.000 0.959 294 G HN 0.673 nan 8.290 nan 0.000 0.563 295 Y N 1.561 121.899 120.300 0.065 0.000 2.390 295 Y HA 0.515 5.065 4.550 0.000 0.000 0.324 295 Y C -0.408 175.528 175.900 0.059 0.000 1.151 295 Y CA -0.062 58.075 58.100 0.061 0.000 1.053 295 Y CB 1.279 39.780 38.460 0.069 0.000 1.277 295 Y HN 1.440 nan 8.280 nan 0.000 0.432 296 N N 4.272 122.714 118.700 -0.430 0.000 3.127 296 N HA 0.700 5.440 4.740 0.000 0.000 0.239 296 N C -2.034 173.171 175.510 -0.509 0.000 1.407 296 N CA -0.905 51.849 53.050 -0.493 0.000 0.891 296 N CB 2.093 40.170 38.487 -0.684 0.000 1.447 296 N HN 0.451 nan 8.380 nan 0.000 0.507 297 F N -4.306 115.390 119.950 -0.423 0.000 2.713 297 F HA 0.899 5.426 4.527 0.000 0.000 0.311 297 F C -0.558 175.070 175.800 -0.286 0.000 1.141 297 F CA -1.296 56.501 58.000 -0.338 0.000 0.939 297 F CB 0.711 39.523 39.000 -0.313 0.000 1.325 297 F HN 0.755 nan 8.300 nan 0.000 0.453 298 R N 1.196 121.753 120.500 0.095 0.000 2.486 298 R HA 0.885 5.225 4.340 0.000 0.000 0.286 298 R C -1.502 174.904 176.300 0.176 0.000 0.999 298 R CA -0.132 55.934 56.100 -0.057 0.000 0.993 298 R CB 0.679 30.919 30.300 -0.100 0.000 1.084 298 R HN 1.119 nan 8.270 nan 0.000 0.487 299 F N -1.912 118.103 119.950 0.108 0.000 2.745 299 F HA 0.895 5.422 4.527 0.000 0.000 0.316 299 F C -0.296 175.464 175.800 -0.066 0.000 1.155 299 F CA -1.043 56.999 58.000 0.072 0.000 0.937 299 F CB 1.350 40.469 39.000 0.199 0.000 1.361 299 F HN 0.827 nan 8.300 nan 0.000 0.472 300 A N 1.027 123.994 122.820 0.244 0.000 2.594 300 A HA 0.825 5.145 4.320 0.000 0.000 0.291 300 A C -1.796 175.580 177.584 -0.348 0.000 1.105 300 A CA -1.079 50.825 52.037 -0.221 0.000 0.694 300 A CB 2.055 20.632 19.000 -0.705 0.000 1.291 300 A HN 0.609 nan 8.150 nan 0.000 0.410 301 K N 1.222 121.267 120.400 -0.592 0.000 2.413 301 K HA 0.477 4.797 4.320 0.000 0.000 0.257 301 K C -1.881 174.058 176.600 -1.102 0.000 0.946 301 K CA -0.040 55.878 56.287 -0.616 0.000 0.823 301 K CB 1.374 33.655 32.500 -0.365 0.000 1.109 301 K HN 0.619 nan 8.250 nan 0.000 0.427 302 Y N 1.530 121.477 120.300 -0.588 0.000 2.361 302 Y HA 0.381 4.931 4.550 0.000 0.000 0.332 302 Y C -0.436 175.174 175.900 -0.482 0.000 1.101 302 Y CA -0.681 57.127 58.100 -0.488 0.000 1.137 302 Y CB 1.224 39.567 38.460 -0.195 0.000 1.207 302 Y HN 0.350 nan 8.280 nan 0.000 0.463 303 Y N 0.432 120.830 120.300 0.163 0.000 2.331 303 Y HA 0.474 5.024 4.550 0.000 0.000 0.326 303 Y C 0.102 176.070 175.900 0.113 0.000 1.020 303 Y CA -2.019 56.144 58.100 0.106 0.000 1.136 303 Y CB 0.918 39.415 38.460 0.063 0.000 1.157 303 Y HN 0.546 nan 8.280 nan 0.000 0.444 304 K N 2.175 122.718 120.400 0.238 0.000 2.294 304 K HA 0.178 4.498 4.320 0.000 0.000 0.288 304 K C 0.147 176.832 176.600 0.142 0.000 1.072 304 K CA -0.377 56.008 56.287 0.163 0.000 0.960 304 K CB -0.443 32.126 32.500 0.115 0.000 1.043 304 K HN 0.712 nan 8.250 nan 0.000 0.455 305 N N 1.378 120.162 118.700 0.141 0.000 2.329 305 N HA -0.059 4.681 4.740 0.000 0.000 0.237 305 N C 1.013 176.566 175.510 0.071 0.000 1.258 305 N CA 0.737 53.849 53.050 0.102 0.000 0.866 305 N CB 0.701 39.250 38.487 0.104 0.000 1.102 305 N HN 0.412 nan 8.380 nan 0.000 0.440 306 S N 0.877 116.607 115.700 0.051 0.000 2.442 306 S HA -0.114 4.356 4.470 0.000 0.000 0.236 306 S C 0.413 175.035 174.600 0.037 0.000 1.007 306 S CA 0.993 59.215 58.200 0.038 0.000 0.965 306 S CB -0.176 63.040 63.200 0.026 0.000 0.773 306 S HN 0.641 nan 8.310 nan 0.000 0.504 307 D N 0.365 120.790 120.400 0.042 0.000 2.363 307 D HA 0.211 4.851 4.640 0.000 0.000 0.226 307 D C 1.610 177.935 176.300 0.040 0.000 1.020 307 D CA 0.783 54.806 54.000 0.038 0.000 0.892 307 D CB -0.387 40.436 40.800 0.039 0.000 0.900 307 D HN 0.439 nan 8.370 nan 0.000 0.531 308 G N 0.379 109.208 108.800 0.048 0.000 2.225 308 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 308 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 308 G C 0.720 175.656 174.900 0.060 0.000 0.988 308 G CA 0.654 45.783 45.100 0.049 0.000 0.625 308 G HN 0.511 nan 8.290 nan 0.000 0.527 309 T N -0.967 113.627 114.554 0.067 0.000 2.910 309 T HA 0.597 4.947 4.350 0.000 0.000 0.293 309 T C 0.007 174.779 174.700 0.120 0.000 1.015 309 T CA -0.152 61.995 62.100 0.080 0.000 1.094 309 T CB 2.388 71.299 68.868 0.071 0.000 0.968 309 T HN 0.306 nan 8.240 nan 0.000 0.521 310 E N 1.226 121.514 120.200 0.147 0.000 2.283 310 E HA 0.414 4.764 4.350 0.000 0.000 0.278 310 E C -0.062 176.717 176.600 0.297 0.000 1.027 310 E CA -0.466 56.070 56.400 0.226 0.000 0.843 310 E CB 1.054 30.913 29.700 0.265 0.000 1.062 310 E HN 0.892 nan 8.360 nan 0.000 0.401 311 T N 1.094 115.829 114.554 0.302 0.000 2.903 311 T HA 0.695 5.045 4.350 0.000 0.000 0.299 311 T C -0.568 174.223 174.700 0.151 0.000 1.093 311 T CA -1.129 61.148 62.100 0.295 0.000 1.002 311 T CB 1.831 70.847 68.868 0.248 0.000 1.127 311 T HN 0.613 nan 8.240 nan 0.000 0.488 312 R N -0.039 120.442 120.500 -0.031 0.000 2.740 312 R HA 0.720 5.060 4.340 0.000 0.000 0.273 312 R C -1.527 174.581 176.300 -0.319 0.000 0.998 312 R CA -0.830 55.015 56.100 -0.425 0.000 0.900 312 R CB 1.598 31.343 30.300 -0.925 0.000 1.223 312 R HN 0.544 nan 8.270 nan 0.000 0.466 313 T N 3.312 117.646 114.554 -0.366 0.000 2.770 313 T HA 0.260 4.610 4.350 0.000 0.000 0.297 313 T C -0.815 173.742 174.700 -0.239 0.000 0.997 313 T CA -0.545 61.457 62.100 -0.164 0.000 0.949 313 T CB 0.689 69.573 68.868 0.026 0.000 0.941 313 T HN 0.383 nan 8.240 nan 0.000 0.457 314 L N 5.788 126.880 121.223 -0.220 0.000 2.305 314 L HA 0.580 4.920 4.340 0.000 0.000 0.281 314 L C -0.795 175.945 176.870 -0.216 0.000 1.085 314 L CA -0.309 54.384 54.840 -0.246 0.000 0.813 314 L CB 0.171 42.099 42.059 -0.219 0.000 1.157 314 L HN 0.593 nan 8.230 nan 0.000 0.436 315 I N 5.440 125.791 120.570 -0.365 0.000 2.439 315 I HA 0.280 4.450 4.170 0.000 0.000 0.283 315 I C -0.298 175.439 176.117 -0.633 0.000 1.023 315 I CA -0.717 60.291 61.300 -0.487 0.000 1.100 315 I CB 1.519 39.098 38.000 -0.701 0.000 1.238 315 I HN 0.568 nan 8.210 nan 0.000 0.445 316 K N 5.609 125.771 120.400 -0.397 0.000 2.206 316 K HA 0.387 4.707 4.320 0.000 0.000 0.268 316 K C 0.194 176.493 176.600 -0.502 0.000 1.111 316 K CA -0.238 55.785 56.287 -0.440 0.000 0.955 316 K CB 0.664 32.983 32.500 -0.301 0.000 1.406 316 K HN 0.830 nan 8.250 nan 0.000 0.427 317 G N 3.360 111.791 108.800 -0.614 0.000 2.339 317 G HA2 0.212 4.172 3.960 0.000 0.000 0.287 317 G HA3 0.212 4.172 3.960 0.000 0.000 0.287 317 G C -1.088 173.546 174.900 -0.442 0.000 1.163 317 G CA -0.354 44.515 45.100 -0.385 0.000 0.872 317 G HN 0.468 nan 8.290 nan 0.000 0.464 318 Y N 0.885 121.136 120.300 -0.081 0.000 2.376 318 Y HA 0.702 5.252 4.550 0.000 0.000 0.325 318 Y C 0.929 176.877 175.900 0.080 0.000 1.199 318 Y CA 0.176 58.277 58.100 0.002 0.000 1.206 318 Y CB 2.423 40.856 38.460 -0.044 0.000 1.229 318 Y HN 0.848 nan 8.280 nan 0.000 0.480 319 G N 0.864 109.861 108.800 0.328 0.000 2.430 319 G HA2 0.496 4.456 3.960 0.000 0.000 0.300 319 G HA3 0.496 4.456 3.960 0.000 0.000 0.300 319 G C -2.043 172.892 174.900 0.059 0.000 1.330 319 G CA -1.054 44.064 45.100 0.029 0.000 0.813 319 G HN 0.499 nan 8.290 nan 0.000 0.487 320 I N 1.014 121.462 120.570 -0.204 0.000 2.321 320 I HA 0.450 4.620 4.170 0.000 0.000 0.291 320 I C 0.472 176.368 176.117 -0.367 0.000 0.998 320 I CA -0.758 60.344 61.300 -0.330 0.000 1.227 320 I CB 1.670 39.359 38.000 -0.519 0.000 1.368 320 I HN 0.215 nan 8.210 nan 0.000 0.466 321 R N 5.976 126.219 120.500 -0.428 0.000 2.254 321 R HA 0.407 4.748 4.340 0.000 0.000 0.318 321 R C -1.526 174.406 176.300 -0.613 0.000 1.031 321 R CA -0.508 55.375 56.100 -0.362 0.000 0.905 321 R CB 0.760 30.715 30.300 -0.574 0.000 1.050 321 R HN 0.367 nan 8.270 nan 0.000 0.456 322 F N 2.939 122.533 119.950 -0.594 0.000 2.371 322 F HA 0.202 4.730 4.527 0.001 0.000 0.363 322 F C 0.119 175.695 175.800 -0.373 0.000 1.122 322 F CA -0.588 57.054 58.000 -0.597 0.000 1.129 322 F CB 1.213 39.591 39.000 -1.036 0.000 1.173 322 F HN 0.315 nan 8.300 nan 0.000 0.489 323 D N 3.065 123.417 120.400 -0.080 0.000 2.359 323 D HA 0.240 4.881 4.640 0.000 0.000 0.230 323 D C -0.442 175.886 176.300 0.046 0.000 1.118 323 D CA -0.072 53.921 54.000 -0.012 0.000 0.844 323 D CB 1.613 42.390 40.800 -0.039 0.000 1.059 323 D HN 0.112 nan 8.370 nan 0.000 0.493 324 V N 4.462 124.436 119.914 0.100 0.000 2.370 324 V HA 0.145 4.265 4.120 0.000 0.000 0.257 324 V C 0.473 176.617 176.094 0.083 0.000 1.064 324 V CA -0.067 62.294 62.300 0.101 0.000 0.975 324 V CB -0.111 31.802 31.823 0.150 0.000 1.067 324 V HN 0.422 nan 8.190 nan 0.000 0.485 325 M N 5.797 125.440 119.600 0.072 0.000 2.055 325 M HA 0.442 4.922 4.480 0.000 0.000 0.347 325 M C -0.800 175.607 176.300 0.178 0.000 1.123 325 M CA -0.285 55.081 55.300 0.109 0.000 1.035 325 M CB 1.513 34.168 32.600 0.093 0.000 1.484 325 M HN 0.314 nan 8.290 nan 0.000 0.428 326 V N 5.105 125.129 119.914 0.183 0.000 2.483 326 V HA 0.716 4.836 4.120 0.000 0.000 0.295 326 V C -0.548 175.723 176.094 0.296 0.000 1.035 326 V CA -0.502 61.916 62.300 0.197 0.000 0.896 326 V CB 1.381 33.297 31.823 0.154 0.000 0.986 326 V HN 0.774 nan 8.190 nan 0.000 0.447 327 F N 1.597 121.617 119.950 0.117 0.000 2.741 327 F HA 1.006 5.534 4.527 0.001 0.000 0.313 327 F C -0.189 175.714 175.800 0.171 0.000 1.153 327 F CA -0.285 57.776 58.000 0.100 0.000 0.931 327 F CB 1.575 40.609 39.000 0.057 0.000 1.335 327 F HN 0.927 nan 8.300 nan 0.000 0.460 328 G N -0.330 108.634 108.800 0.273 0.000 2.313 328 G HA2 0.731 4.691 3.960 0.000 0.000 0.296 328 G HA3 0.731 4.691 3.960 0.000 0.000 0.296 328 G C -2.364 172.736 174.900 0.334 0.000 1.356 328 G CA 0.146 45.382 45.100 0.227 0.000 0.833 328 G HN 1.695 nan 8.290 nan 0.000 0.552 329 Q N -1.867 118.129 119.800 0.326 0.000 2.482 329 Q HA 1.077 5.417 4.340 0.000 0.000 0.286 329 Q C -0.538 175.547 176.000 0.141 0.000 1.007 329 Q CA 0.175 56.141 55.803 0.272 0.000 0.801 329 Q CB 1.570 30.407 28.738 0.165 0.000 1.455 329 Q HN 2.734 nan 8.270 nan 0.000 0.398 330 A N -0.875 121.945 122.820 0.000 0.000 2.599 330 A HA 1.072 5.392 4.320 0.000 0.000 0.290 330 A C -0.157 177.408 177.584 -0.032 0.000 1.101 330 A CA -0.294 51.633 52.037 -0.184 0.000 0.674 330 A CB 1.499 20.101 19.000 -0.664 0.000 1.277 330 A HN 2.332 nan 8.150 nan 0.000 0.419 331 G N -0.846 107.806 108.800 -0.246 0.000 2.657 331 G HA2 0.738 4.698 3.960 0.000 0.000 0.303 331 G HA3 0.738 4.698 3.960 0.000 0.000 0.303 331 G C -0.705 173.884 174.900 -0.520 0.000 1.457 331 G CA 0.544 45.460 45.100 -0.306 0.000 0.982 331 G HN 1.328 nan 8.290 nan 0.000 0.583 332 K N 1.027 121.010 120.400 -0.694 0.000 2.399 332 K HA 0.875 5.195 4.320 0.000 0.000 0.247 332 K C 0.089 176.594 176.600 -0.159 0.000 1.036 332 K CA -0.586 55.453 56.287 -0.414 0.000 0.977 332 K CB 0.576 32.801 32.500 -0.458 0.000 1.272 332 K HN 1.303 nan 8.250 nan 0.000 0.501 333 F N 1.235 121.122 119.950 -0.105 0.000 2.496 333 F HA 0.419 4.946 4.527 0.000 0.000 0.344 333 F C 0.241 176.058 175.800 0.028 0.000 1.155 333 F CA 0.229 58.260 58.000 0.050 0.000 1.302 333 F CB 0.748 39.818 39.000 0.117 0.000 1.159 333 F HN 0.630 nan 8.300 nan 0.000 0.595 334 N N 3.305 121.231 118.700 -1.291 0.000 2.431 334 N HA 0.316 5.056 4.740 0.000 0.000 0.275 334 N C 0.282 175.153 175.510 -1.065 0.000 1.091 334 N CA 0.130 52.603 53.050 -0.962 0.000 0.922 334 N CB 1.373 39.645 38.487 -0.358 0.000 1.666 334 N HN 0.657 nan 8.380 nan 0.000 0.484 335 I N 1.901 122.093 120.570 -0.631 0.000 2.439 335 I HA 0.031 4.202 4.170 0.000 0.000 0.251 335 I C 2.745 178.781 176.117 -0.135 0.000 1.139 335 I CA 2.207 63.362 61.300 -0.241 0.000 1.438 335 I CB -1.891 36.103 38.000 -0.009 0.000 1.085 335 I HN 0.657 nan 8.210 nan 0.000 0.427 336 I N 1.319 121.810 120.570 -0.131 0.000 2.127 336 I HA -0.160 4.011 4.170 0.000 0.000 0.241 336 I C 1.148 177.230 176.117 -0.057 0.000 1.075 336 I CA 2.523 63.782 61.300 -0.069 0.000 1.334 336 I CB -2.588 35.377 38.000 -0.058 0.000 1.040 336 I HN 0.520 nan 8.210 nan 0.000 0.405 337 P HA -0.100 nan 4.420 nan 0.000 0.220 337 P C 1.776 179.071 177.300 -0.008 0.000 1.152 337 P CA 2.017 65.090 63.100 -0.044 0.000 0.812 337 P CB -0.341 31.319 31.700 -0.066 0.000 0.792 338 T N 1.365 115.908 114.554 -0.019 0.000 2.701 338 T HA -0.058 4.292 4.350 0.000 0.000 0.263 338 T C 2.036 176.773 174.700 0.061 0.000 1.040 338 T CA 1.120 63.259 62.100 0.065 0.000 1.147 338 T CB -0.866 68.078 68.868 0.127 0.000 0.865 338 T HN 0.040 nan 8.240 nan 0.000 0.426 339 L N 0.961 122.208 121.223 0.039 0.000 2.083 339 L HA -0.086 4.254 4.340 0.000 0.000 0.209 339 L C 3.239 180.129 176.870 0.035 0.000 1.083 339 L CA 1.370 56.234 54.840 0.040 0.000 0.752 339 L CB -1.207 40.870 42.059 0.030 0.000 0.899 339 L HN 0.277 nan 8.230 nan 0.000 0.433 340 L N -0.912 120.326 121.223 0.026 0.000 2.201 340 L HA -0.157 4.183 4.340 0.000 0.000 0.212 340 L C 2.248 179.142 176.870 0.041 0.000 1.105 340 L CA 2.452 57.308 54.840 0.027 0.000 0.775 340 L CB -1.502 40.567 42.059 0.016 0.000 0.913 340 L HN 0.341 nan 8.230 nan 0.000 0.440 341 N N -0.506 118.225 118.700 0.053 0.000 2.290 341 N HA -0.036 4.705 4.740 0.000 0.000 0.179 341 N C 1.714 177.273 175.510 0.082 0.000 1.016 341 N CA 1.196 54.290 53.050 0.074 0.000 0.871 341 N CB -0.159 38.379 38.487 0.086 0.000 0.987 341 N HN 0.637 nan 8.380 nan 0.000 0.431 342 I N 0.009 120.622 120.570 0.072 0.000 2.286 342 I HA -0.144 4.026 4.170 0.000 0.000 0.248 342 I C 2.283 178.432 176.117 0.054 0.000 1.115 342 I CA 1.158 62.499 61.300 0.067 0.000 1.392 342 I CB -0.681 37.354 38.000 0.059 0.000 1.065 342 I HN 0.183 nan 8.210 nan 0.000 0.418 343 G N 0.741 109.568 108.800 0.045 0.000 2.446 343 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 343 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 343 G C 1.830 176.751 174.900 0.034 0.000 1.168 343 G CA 0.868 45.989 45.100 0.035 0.000 0.771 343 G HN 0.500 nan 8.290 nan 0.000 0.551 344 A N 0.616 123.462 122.820 0.043 0.000 2.014 344 A HA 0.256 4.576 4.320 0.000 0.000 0.218 344 A C 2.620 180.230 177.584 0.042 0.000 1.163 344 A CA 1.770 53.831 52.037 0.042 0.000 0.652 344 A CB -0.713 18.319 19.000 0.053 0.000 0.808 344 A HN 0.502 nan 8.150 nan 0.000 0.449 345 G N -0.385 108.451 108.800 0.061 0.000 2.422 345 G HA2 -0.026 3.934 3.960 0.000 0.000 0.218 345 G HA3 -0.026 3.934 3.960 0.000 0.000 0.218 345 G C 1.319 176.232 174.900 0.023 0.000 1.140 345 G CA 1.025 46.162 45.100 0.061 0.000 0.775 345 G HN 0.358 nan 8.290 nan 0.000 0.545 346 L N 1.187 122.423 121.223 0.022 0.000 2.044 346 L HA 0.207 4.547 4.340 0.000 0.000 0.205 346 L C 3.222 180.092 176.870 0.000 0.000 1.075 346 L CA 1.659 56.505 54.840 0.010 0.000 0.747 346 L CB -0.924 41.144 42.059 0.013 0.000 0.903 346 L HN 0.242 nan 8.230 nan 0.000 0.435 347 A N -0.648 122.174 122.820 0.003 0.000 1.972 347 A HA -0.114 4.206 4.320 0.000 0.000 0.219 347 A C 2.457 180.032 177.584 -0.015 0.000 1.169 347 A CA 2.088 54.124 52.037 -0.002 0.000 0.635 347 A CB -1.260 17.742 19.000 0.003 0.000 0.810 347 A HN 0.332 nan 8.150 nan 0.000 0.446 348 L N -0.078 121.132 121.223 -0.022 0.000 2.201 348 L HA 0.204 4.545 4.340 0.000 0.000 0.212 348 L C 2.502 179.332 176.870 -0.068 0.000 1.105 348 L CA 1.980 56.788 54.840 -0.053 0.000 0.775 348 L CB -1.662 40.351 42.059 -0.077 0.000 0.913 348 L HN 0.776 nan 8.230 nan 0.000 0.440 349 L N -1.640 119.553 121.223 -0.050 0.000 2.418 349 L HA 0.219 4.560 4.340 0.000 0.000 0.218 349 L C 2.279 179.130 176.870 -0.030 0.000 1.125 349 L CA 1.332 56.143 54.840 -0.048 0.000 0.835 349 L CB -0.845 41.193 42.059 -0.036 0.000 0.953 349 L HN 0.243 nan 8.230 nan 0.000 0.454 350 G N 1.175 109.961 108.800 -0.023 0.000 2.394 350 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 350 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 350 G C 1.532 176.422 174.900 -0.018 0.000 1.165 350 G CA 0.673 45.764 45.100 -0.015 0.000 0.784 350 G HN 0.343 nan 8.290 nan 0.000 0.535 351 L N 1.228 122.436 121.223 -0.025 0.000 2.109 351 L HA 0.091 4.431 4.340 0.000 0.000 0.207 351 L C 2.971 179.823 176.870 -0.031 0.000 1.086 351 L CA 2.291 57.115 54.840 -0.027 0.000 0.760 351 L CB -0.988 41.052 42.059 -0.032 0.000 0.910 351 L HN 0.211 nan 8.230 nan 0.000 0.437 352 V N 0.522 120.410 119.914 -0.043 0.000 2.427 352 V HA -0.299 3.821 4.120 0.000 0.000 0.248 352 V C 2.417 178.501 176.094 -0.017 0.000 1.051 352 V CA 2.733 65.006 62.300 -0.044 0.000 1.048 352 V CB -1.699 30.081 31.823 -0.071 0.000 0.666 352 V HN 0.614 nan 8.190 nan 0.000 0.456 353 N N -0.077 118.616 118.700 -0.011 0.000 2.396 353 N HA 0.169 4.909 4.740 0.000 0.000 0.180 353 N C 1.944 177.455 175.510 0.001 0.000 1.028 353 N CA 2.190 55.242 53.050 0.003 0.000 0.893 353 N CB -0.402 38.087 38.487 0.004 0.000 0.967 353 N HN 1.102 nan 8.380 nan 0.000 0.440 354 V N -0.276 119.635 119.914 -0.006 0.000 2.951 354 V HA 0.366 4.486 4.120 0.000 0.000 0.255 354 V C 2.704 178.794 176.094 -0.006 0.000 1.088 354 V CA 1.784 64.081 62.300 -0.005 0.000 1.109 354 V CB -0.813 31.006 31.823 -0.008 0.000 0.724 354 V HN 0.680 nan 8.190 nan 0.000 0.471 355 I N -1.394 119.170 120.570 -0.009 0.000 2.876 355 I HA 0.029 4.199 4.170 0.000 0.000 0.264 355 I C 2.506 178.623 176.117 -0.001 0.000 1.204 355 I CA 1.942 63.237 61.300 -0.008 0.000 1.485 355 I CB -1.597 36.394 38.000 -0.016 0.000 1.103 355 I HN 0.657 nan 8.210 nan 0.000 0.446 356 C N 1.068 120.372 119.300 0.006 0.000 2.467 356 C HA 0.182 4.643 4.460 0.000 0.000 0.279 356 C C 2.717 177.710 174.990 0.006 0.000 1.347 356 C CA 1.823 60.850 59.018 0.014 0.000 1.748 356 C CB -1.462 26.297 27.740 0.031 0.000 1.977 356 C HN 0.673 nan 8.230 nan 0.000 0.501 357 D N -1.524 118.878 120.400 0.003 0.000 2.178 357 D HA 0.251 4.891 4.640 0.000 0.000 0.202 357 D C 1.341 177.640 176.300 -0.003 0.000 0.974 357 D CA 1.862 55.862 54.000 -0.000 0.000 0.841 357 D CB -0.758 40.042 40.800 -0.000 0.000 0.953 357 D HN 1.100 nan 8.370 nan 0.000 0.478 358 W N 0.000 121.298 121.300 -0.003 0.000 2.388 358 W HA 0.000 4.660 4.660 0.000 0.000 0.303 358 W CA 0.000 57.342 57.345 -0.004 0.000 1.226 358 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 358 W HN 0.000 nan 8.180 nan 0.000 0.535