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 2ret_1_D DATA FIRST_RESID 35 DATA SEQUENCE QERTARLNEL QRALVXXDSD FRQIALRQTR TXXXXXXKKL LHWADYLLDS DATA SEQUENCE DNKGIXFARL GWHNPQQQFP RGEVTKVGYR IKDERLERVW WRYPDTPXXQ DATA SEQUENCE EGVVTPLLSD VEELNVRFYD GKQWINEWSN ELTLPAAISV ELTLKDYGKI DATA SEQUENCE ARTYLTPEGN LQK 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 35 Q HA 0.000 nan 4.340 nan 0.000 0.214 35 Q C 0.000 176.009 176.000 0.015 0.000 1.003 35 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 35 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 36 E N 1.246 121.454 120.200 0.012 0.000 2.077 36 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 36 E C 2.042 178.657 176.600 0.025 0.000 0.989 36 E CA 1.726 58.135 56.400 0.014 0.000 0.800 36 E CB -0.510 29.194 29.700 0.006 0.000 0.746 36 E HN 0.602 nan 8.360 nan 0.000 0.452 37 R N -0.315 120.201 120.500 0.026 0.000 2.096 37 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 37 R C 2.743 179.084 176.300 0.069 0.000 1.127 37 R CA 1.811 57.940 56.100 0.049 0.000 0.968 37 R CB -0.329 29.996 30.300 0.041 0.000 0.861 37 R HN 0.414 nan 8.270 nan 0.000 0.440 38 T N 0.583 115.165 114.554 0.046 0.000 2.812 38 T HA -0.063 4.287 4.350 -0.000 0.000 0.264 38 T C 1.943 176.667 174.700 0.040 0.000 1.042 38 T CA 1.259 63.384 62.100 0.041 0.000 1.140 38 T CB -0.192 68.692 68.868 0.027 0.000 0.870 38 T HN 0.357 nan 8.240 nan 0.000 0.445 39 A N 1.899 124.740 122.820 0.035 0.000 1.933 39 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 39 A C 2.252 179.863 177.584 0.046 0.000 1.175 39 A CA 1.892 53.949 52.037 0.033 0.000 0.628 39 A CB -0.491 18.525 19.000 0.026 0.000 0.814 39 A HN 0.294 nan 8.150 nan 0.000 0.444 40 R N 0.022 120.561 120.500 0.064 0.000 2.066 40 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 40 R C 1.949 178.318 176.300 0.114 0.000 1.131 40 R CA 1.453 57.611 56.100 0.096 0.000 0.955 40 R CB -0.987 29.381 30.300 0.114 0.000 0.851 40 R HN 0.437 nan 8.270 nan 0.000 0.432 41 L N 0.822 122.111 121.223 0.110 0.000 2.042 41 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 41 L C 1.300 178.186 176.870 0.025 0.000 1.076 41 L CA 1.993 56.866 54.840 0.055 0.000 0.749 41 L CB -0.672 41.414 42.059 0.046 0.000 0.893 41 L HN 0.321 nan 8.230 nan 0.000 0.432 42 N N -0.188 118.531 118.700 0.031 0.000 2.142 42 N HA -0.215 4.525 4.740 -0.000 0.000 0.186 42 N C 1.662 177.188 175.510 0.026 0.000 1.023 42 N CA 1.090 54.153 53.050 0.022 0.000 0.852 42 N CB -0.200 38.299 38.487 0.020 0.000 0.998 42 N HN 0.407 nan 8.380 nan 0.000 0.424 43 E N 0.442 120.664 120.200 0.037 0.000 2.058 43 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 43 E C 1.814 178.440 176.600 0.044 0.000 0.997 43 E CA 0.780 57.205 56.400 0.042 0.000 0.801 43 E CB -0.062 29.668 29.700 0.050 0.000 0.746 43 E HN 0.101 nan 8.360 nan 0.000 0.450 44 L N 1.504 122.752 121.223 0.041 0.000 2.046 44 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 44 L C 2.282 179.159 176.870 0.013 0.000 1.077 44 L CA 1.810 56.665 54.840 0.024 0.000 0.747 44 L CB -0.751 41.298 42.059 -0.016 0.000 0.896 44 L HN 0.187 nan 8.230 nan 0.000 0.432 45 Q N -0.758 119.044 119.800 0.004 0.000 2.077 45 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 45 Q C 2.347 178.363 176.000 0.027 0.000 0.989 45 Q CA 2.221 58.027 55.803 0.006 0.000 0.853 45 Q CB -0.157 28.582 28.738 0.002 0.000 0.907 45 Q HN 0.532 nan 8.270 nan 0.000 0.418 46 R N -0.116 120.403 120.500 0.032 0.000 2.073 46 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 46 R C 2.329 178.668 176.300 0.064 0.000 1.134 46 R CA 1.131 57.255 56.100 0.040 0.000 0.952 46 R CB -0.477 29.843 30.300 0.033 0.000 0.850 46 R HN 0.228 nan 8.270 nan 0.000 0.433 47 A N 1.439 124.303 122.820 0.073 0.000 1.892 47 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 47 A C 2.218 179.879 177.584 0.129 0.000 1.188 47 A CA 1.418 53.522 52.037 0.111 0.000 0.631 47 A CB -0.666 18.397 19.000 0.105 0.000 0.822 47 A HN 0.202 nan 8.150 nan 0.000 0.447 48 L N -0.550 120.728 121.223 0.091 0.000 2.093 48 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 48 L C 1.283 178.224 176.870 0.119 0.000 1.085 48 L CA 0.205 55.103 54.840 0.096 0.000 0.755 48 L CB -0.593 41.494 42.059 0.047 0.000 0.904 48 L HN 0.200 nan 8.230 nan 0.000 0.435 53 S N 0.532 116.305 115.700 0.120 0.000 2.382 53 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 53 S C 1.334 175.981 174.600 0.079 0.000 1.027 53 S CA 1.549 59.807 58.200 0.097 0.000 0.991 53 S CB -0.042 63.215 63.200 0.095 0.000 0.823 53 S HN 0.076 nan 8.310 nan 0.000 0.469 54 D N 0.694 121.139 120.400 0.075 0.000 2.202 54 D HA 0.161 4.801 4.640 -0.000 0.000 0.214 54 D C 1.568 177.820 176.300 -0.081 0.000 0.967 54 D CA 0.839 54.864 54.000 0.042 0.000 0.871 54 D CB -0.530 40.310 40.800 0.066 0.000 1.020 54 D HN 0.472 nan 8.370 nan 0.000 0.474 55 F N 1.133 120.970 119.950 -0.188 0.000 2.407 55 F HA 0.084 4.611 4.527 -0.000 0.000 0.299 55 F C 2.223 177.723 175.800 -0.501 0.000 1.097 55 F CA 0.587 58.225 58.000 -0.604 0.000 1.422 55 F CB -0.053 38.091 39.000 -1.427 0.000 1.067 55 F HN -0.222 nan 8.300 nan 0.000 0.539 56 R N 0.005 120.422 120.500 -0.139 0.000 2.313 56 R HA 0.038 4.378 4.340 -0.000 0.000 0.199 56 R C 0.547 176.855 176.300 0.013 0.000 0.958 56 R CA 0.460 56.570 56.100 0.015 0.000 1.047 56 R CB -0.149 30.210 30.300 0.097 0.000 0.955 56 R HN 0.388 nan 8.270 nan 0.000 0.481 57 Q N 0.561 120.358 119.800 -0.006 0.000 2.129 57 Q HA 0.260 4.600 4.340 -0.000 0.000 0.274 57 Q C -0.532 175.475 176.000 0.012 0.000 0.854 57 Q CA -0.216 55.596 55.803 0.014 0.000 1.123 57 Q CB 0.980 29.739 28.738 0.036 0.000 1.226 57 Q HN 0.239 nan 8.270 nan 0.000 0.454 58 I N 1.680 122.224 120.570 -0.043 0.000 2.683 58 I HA 0.045 4.215 4.170 -0.000 0.000 0.286 58 I C 0.385 176.499 176.117 -0.006 0.000 1.175 58 I CA 0.003 61.271 61.300 -0.053 0.000 1.429 58 I CB 0.652 38.498 38.000 -0.256 0.000 1.371 58 I HN 0.132 nan 8.210 nan 0.000 0.569 59 A N 7.017 129.861 122.820 0.039 0.000 2.292 59 A HA 0.484 4.804 4.320 -0.000 0.000 0.319 59 A C -0.430 177.165 177.584 0.018 0.000 1.206 59 A CA -0.619 51.425 52.037 0.011 0.000 0.835 59 A CB 0.997 19.993 19.000 -0.005 0.000 1.164 59 A HN 0.652 nan 8.150 nan 0.000 0.505 60 L N 3.028 124.253 121.223 0.004 0.000 2.415 60 L HA 0.428 4.768 4.340 -0.000 0.000 0.269 60 L C 0.387 177.264 176.870 0.012 0.000 1.244 60 L CA 0.676 55.522 54.840 0.011 0.000 1.113 60 L CB -1.095 40.970 42.059 0.009 0.000 1.352 60 L HN 0.704 nan 8.230 nan 0.000 0.433 61 R N 2.493 123.006 120.500 0.021 0.000 2.523 61 R HA 0.331 4.671 4.340 -0.000 0.000 0.278 61 R C -1.170 175.148 176.300 0.030 0.000 1.150 61 R CA -0.501 55.607 56.100 0.014 0.000 0.987 61 R CB 0.977 31.275 30.300 -0.004 0.000 1.232 61 R HN 0.538 nan 8.270 nan 0.000 0.424 62 Q N 2.127 121.941 119.800 0.024 0.000 2.352 62 Q HA 0.236 4.576 4.340 -0.000 0.000 0.260 62 Q C -0.298 175.732 176.000 0.049 0.000 0.976 62 Q CA 0.304 56.127 55.803 0.033 0.000 0.881 62 Q CB 1.478 30.227 28.738 0.017 0.000 1.235 62 Q HN 0.733 nan 8.270 nan 0.000 0.419 63 T N -0.484 114.142 114.554 0.120 0.000 2.930 63 T HA 0.574 4.924 4.350 -0.000 0.000 0.290 63 T C -0.263 174.540 174.700 0.173 0.000 1.052 63 T CA -1.146 61.028 62.100 0.122 0.000 1.017 63 T CB 1.603 70.538 68.868 0.111 0.000 1.137 63 T HN 0.402 nan 8.240 nan 0.000 0.511 64 R N 0.956 121.457 120.500 0.002 0.000 2.368 64 R HA 0.753 5.093 4.340 -0.000 0.000 0.302 64 R C -0.371 175.873 176.300 -0.094 0.000 1.002 64 R CA -0.379 55.717 56.100 -0.007 0.000 0.929 64 R CB 1.350 31.616 30.300 -0.056 0.000 1.073 64 R HN 1.088 nan 8.270 nan 0.000 0.464 73 K N 1.883 122.238 120.400 -0.074 0.000 2.444 73 K HA 0.427 4.747 4.320 -0.000 0.000 0.252 73 K C 0.460 176.940 176.600 -0.200 0.000 0.993 73 K CA -0.928 55.221 56.287 -0.230 0.000 0.847 73 K CB 2.012 34.223 32.500 -0.482 0.000 1.340 73 K HN 0.442 nan 8.250 nan 0.000 0.446 74 L N 0.578 121.744 121.223 -0.095 0.000 2.095 74 L HA 0.095 4.435 4.340 -0.000 0.000 0.204 74 L C 0.244 177.126 176.870 0.020 0.000 1.080 74 L CA 1.046 55.886 54.840 -0.001 0.000 0.759 74 L CB 0.157 42.253 42.059 0.061 0.000 0.914 74 L HN 0.311 nan 8.230 nan 0.000 0.439 75 L N -0.491 120.722 121.223 -0.017 0.000 2.376 75 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 75 L C -0.881 176.007 176.870 0.031 0.000 0.987 75 L CA -0.500 54.403 54.840 0.106 0.000 0.828 75 L CB 1.703 43.836 42.059 0.122 0.000 1.249 75 L HN 0.061 nan 8.230 nan 0.000 0.409 76 H N 3.760 123.004 119.070 0.289 0.000 2.556 76 H HA 0.199 4.755 4.556 -0.000 0.000 0.310 76 H C -1.288 174.303 175.328 0.438 0.000 1.057 76 H CA -0.364 55.843 56.048 0.265 0.000 1.264 76 H CB 1.610 31.469 29.762 0.162 0.000 1.404 76 H HN 0.629 nan 8.280 nan 0.000 0.462 77 W N 3.288 124.739 121.300 0.253 0.000 2.728 77 W HA 0.512 5.171 4.660 -0.000 0.000 0.324 77 W C -2.023 174.602 176.519 0.177 0.000 1.012 77 W CA -0.664 56.840 57.345 0.265 0.000 1.279 77 W CB 1.394 31.078 29.460 0.372 0.000 1.289 77 W HN 0.674 nan 8.180 nan 0.000 0.418 78 A N 4.239 126.842 122.820 -0.362 0.000 2.594 78 A HA 0.324 4.644 4.320 -0.000 0.000 0.296 78 A C -0.954 176.347 177.584 -0.472 0.000 1.061 78 A CA -0.670 51.138 52.037 -0.383 0.000 0.689 78 A CB 1.290 20.221 19.000 -0.115 0.000 1.280 78 A HN 0.463 nan 8.150 nan 0.000 0.406 79 D N 1.388 121.467 120.400 -0.535 0.000 2.583 79 D HA 0.169 4.809 4.640 -0.000 0.000 0.232 79 D C 0.174 176.073 176.300 -0.668 0.000 1.128 79 D CA 1.868 55.396 54.000 -0.785 0.000 0.859 79 D CB -0.178 40.080 40.800 -0.904 0.000 1.169 79 D HN 0.648 nan 8.370 nan 0.000 0.481 80 Y N -2.084 118.182 120.300 -0.056 0.000 4.753 80 Y HA -0.308 4.242 4.550 -0.000 0.000 0.232 80 Y C 0.905 176.808 175.900 0.005 0.000 1.029 80 Y CA -0.547 57.545 58.100 -0.013 0.000 1.996 80 Y CB -1.835 36.620 38.460 -0.009 0.000 1.602 80 Y HN 0.352 nan 8.280 nan 0.000 0.621 81 L N 1.803 123.055 121.223 0.048 0.000 2.525 81 L HA 0.104 4.444 4.340 -0.000 0.000 0.278 81 L C 1.118 178.058 176.870 0.117 0.000 1.218 81 L CA 0.874 55.760 54.840 0.077 0.000 0.878 81 L CB 0.257 42.363 42.059 0.077 0.000 1.127 81 L HN 0.300 nan 8.230 nan 0.000 0.492 82 L N 3.299 124.589 121.223 0.112 0.000 4.179 82 L HA -0.284 4.056 4.340 -0.000 0.000 0.418 82 L C 0.629 177.575 176.870 0.128 0.000 1.168 82 L CA 0.660 55.583 54.840 0.139 0.000 0.972 82 L CB -2.048 40.122 42.059 0.185 0.000 2.005 82 L HN 0.949 nan 8.230 nan 0.000 0.935 83 D N -0.298 120.175 120.400 0.123 0.000 2.945 83 D HA -0.176 4.464 4.640 -0.000 0.000 0.225 83 D C 0.556 176.936 176.300 0.133 0.000 1.158 83 D CA 1.210 55.279 54.000 0.115 0.000 0.805 83 D CB -0.463 40.384 40.800 0.078 0.000 1.098 83 D HN 0.544 nan 8.370 nan 0.000 0.426 84 S N -0.512 115.285 115.700 0.162 0.000 2.568 84 S HA 0.041 4.511 4.470 -0.000 0.000 0.282 84 S C 1.143 175.877 174.600 0.224 0.000 1.338 84 S CA 0.107 58.406 58.200 0.164 0.000 1.045 84 S CB 0.746 64.031 63.200 0.142 0.000 0.873 84 S HN 0.187 nan 8.310 nan 0.000 0.516 85 D N 2.236 122.742 120.400 0.177 0.000 2.178 85 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 85 D C 1.276 177.740 176.300 0.273 0.000 0.974 85 D CA 1.141 55.256 54.000 0.192 0.000 0.841 85 D CB 0.010 40.880 40.800 0.118 0.000 0.953 85 D HN 0.697 nan 8.370 nan 0.000 0.478 86 N N -0.408 118.393 118.700 0.168 0.000 2.196 86 N HA 0.039 4.779 4.740 -0.000 0.000 0.115 86 N C 0.201 175.632 175.510 -0.131 0.000 1.544 86 N CA -0.388 52.689 53.050 0.044 0.000 1.134 86 N CB 0.352 38.861 38.487 0.036 0.000 1.116 86 N HN -0.268 nan 8.380 nan 0.000 0.315 87 K N 0.761 121.078 120.400 -0.137 0.000 2.270 87 K HA 0.490 4.810 4.320 -0.000 0.000 0.276 87 K C 0.082 176.658 176.600 -0.040 0.000 1.023 87 K CA -0.197 55.912 56.287 -0.296 0.000 0.955 87 K CB 0.972 33.218 32.500 -0.422 0.000 0.975 87 K HN 0.627 nan 8.250 nan 0.000 0.471 88 G N 1.496 110.270 108.800 -0.042 0.000 2.519 88 G HA2 0.697 4.657 3.960 -0.000 0.000 0.307 88 G HA3 0.697 4.657 3.960 -0.000 0.000 0.307 88 G C -1.104 174.061 174.900 0.442 0.000 1.266 88 G CA -0.517 44.716 45.100 0.221 0.000 0.970 88 G HN 0.552 nan 8.290 nan 0.000 0.481 92 A N 1.608 124.561 122.820 0.220 0.000 2.363 92 A HA 0.811 5.131 4.320 -0.000 0.000 0.270 92 A C -0.176 177.512 177.584 0.173 0.000 1.121 92 A CA -0.387 51.702 52.037 0.086 0.000 0.800 92 A CB 0.412 19.441 19.000 0.047 0.000 1.052 92 A HN 1.007 nan 8.150 nan 0.000 0.493 93 R N 1.482 122.016 120.500 0.057 0.000 2.795 93 R HA 0.662 5.002 4.340 -0.000 0.000 0.275 93 R C -1.609 174.665 176.300 -0.045 0.000 0.981 93 R CA -0.920 55.224 56.100 0.072 0.000 0.917 93 R CB 0.858 31.242 30.300 0.139 0.000 1.202 93 R HN 0.430 nan 8.270 nan 0.000 0.469 94 L N 2.900 124.092 121.223 -0.052 0.000 2.530 94 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 94 L C 1.410 178.191 176.870 -0.148 0.000 1.141 94 L CA 0.354 55.112 54.840 -0.136 0.000 0.905 94 L CB 0.680 42.665 42.059 -0.123 0.000 1.202 94 L HN 1.092 nan 8.230 nan 0.000 0.473 95 G N 3.509 112.127 108.800 -0.304 0.000 2.425 95 G HA2 0.012 3.972 3.960 -0.000 0.000 0.213 95 G HA3 0.012 3.972 3.960 -0.000 0.000 0.213 95 G C -0.209 174.626 174.900 -0.108 0.000 1.201 95 G CA 0.363 45.254 45.100 -0.348 0.000 0.799 95 G HN 0.774 nan 8.290 nan 0.000 0.534 96 W N -2.107 119.157 121.300 -0.060 0.000 3.153 96 W HA 0.647 5.307 4.660 -0.000 0.000 0.316 96 W C -1.373 175.056 176.519 -0.150 0.000 1.255 96 W CA -1.814 55.493 57.345 -0.063 0.000 1.192 96 W CB 0.061 29.533 29.460 0.019 0.000 1.400 96 W HN 0.044 nan 8.180 nan 0.000 0.568 97 H N 1.884 121.120 119.070 0.277 0.000 2.652 97 H HA 0.314 4.870 4.556 -0.000 0.000 0.349 97 H C 0.392 175.901 175.328 0.303 0.000 1.099 97 H CA 0.320 56.484 56.048 0.193 0.000 1.417 97 H CB 0.499 30.336 29.762 0.126 0.000 1.457 97 H HN 0.250 nan 8.280 nan 0.000 0.568 98 N N 2.689 121.583 118.700 0.324 0.000 2.434 98 N HA 0.196 4.936 4.740 -0.000 0.000 0.266 98 N C -2.251 173.376 175.510 0.194 0.000 1.223 98 N CA -1.672 51.545 53.050 0.277 0.000 0.972 98 N CB 0.234 38.838 38.487 0.195 0.000 1.207 98 N HN 0.422 nan 8.380 nan 0.000 0.525 99 P HA 0.075 nan 4.420 nan 0.000 0.271 99 P C 0.562 177.923 177.300 0.102 0.000 1.233 99 P CA -0.091 63.070 63.100 0.101 0.000 0.789 99 P CB 0.752 32.496 31.700 0.073 0.000 0.951 100 Q N 0.546 120.395 119.800 0.082 0.000 2.077 100 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 100 Q C 2.020 178.076 176.000 0.093 0.000 0.989 100 Q CA 1.803 57.654 55.803 0.080 0.000 0.853 100 Q CB -0.183 28.590 28.738 0.057 0.000 0.907 100 Q HN 0.455 nan 8.270 nan 0.000 0.418 101 Q N 0.323 120.174 119.800 0.085 0.000 2.226 101 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 101 Q C 0.373 176.447 176.000 0.122 0.000 0.975 101 Q CA 0.934 56.790 55.803 0.089 0.000 0.866 101 Q CB -0.312 28.468 28.738 0.070 0.000 0.915 101 Q HN 0.443 nan 8.270 nan 0.000 0.440 102 Q N -0.136 119.743 119.800 0.132 0.000 2.259 102 Q HA 0.387 4.727 4.340 -0.000 0.000 0.249 102 Q C -1.637 174.487 176.000 0.207 0.000 0.914 102 Q CA -0.468 55.426 55.803 0.153 0.000 0.904 102 Q CB 0.711 29.524 28.738 0.126 0.000 1.213 102 Q HN 0.199 nan 8.270 nan 0.000 0.428 103 F N 5.037 125.023 119.950 0.060 0.000 2.482 103 F HA 0.557 5.084 4.527 -0.000 0.000 0.331 103 F C -2.053 173.779 175.800 0.054 0.000 1.115 103 F CA -2.187 55.844 58.000 0.053 0.000 0.955 103 F CB 1.216 40.240 39.000 0.041 0.000 1.136 103 F HN 0.563 nan 8.300 nan 0.000 0.452 104 P HA 0.265 nan 4.420 nan 0.000 0.274 104 P C 0.030 177.135 177.300 -0.326 0.000 1.256 104 P CA -0.373 62.164 63.100 -0.938 0.000 0.795 104 P CB 0.853 32.154 31.700 -0.665 0.000 1.038 105 R N -0.498 119.868 120.500 -0.223 0.000 2.275 105 R HA 0.227 4.567 4.340 -0.000 0.000 0.199 105 R C 1.048 177.362 176.300 0.023 0.000 0.989 105 R CA 0.458 56.558 56.100 0.001 0.000 1.016 105 R CB -0.578 29.769 30.300 0.078 0.000 0.918 105 R HN 0.716 nan 8.270 nan 0.000 0.473 106 G N -0.036 108.708 108.800 -0.093 0.000 2.690 106 G HA2 0.388 4.348 3.960 -0.000 0.000 0.293 106 G HA3 0.388 4.348 3.960 -0.000 0.000 0.293 106 G C -1.576 173.180 174.900 -0.240 0.000 1.399 106 G CA -0.402 44.603 45.100 -0.159 0.000 0.890 106 G HN -0.162 nan 8.290 nan 0.000 0.485 107 E N 0.282 120.243 120.200 -0.399 0.000 2.113 107 E HA 0.498 4.848 4.350 -0.000 0.000 0.273 107 E C -0.248 176.021 176.600 -0.552 0.000 0.924 107 E CA -0.420 55.680 56.400 -0.500 0.000 0.764 107 E CB 1.727 30.982 29.700 -0.741 0.000 1.104 107 E HN 0.259 nan 8.360 nan 0.000 0.406 108 V N 4.319 124.024 119.914 -0.347 0.000 2.461 108 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 108 V C 0.720 176.637 176.094 -0.294 0.000 1.047 108 V CA -0.274 61.863 62.300 -0.271 0.000 0.955 108 V CB 0.986 32.711 31.823 -0.163 0.000 0.988 108 V HN 0.841 nan 8.190 nan 0.000 0.471 109 T N 2.305 116.682 114.554 -0.296 0.000 2.876 109 T HA 0.669 5.019 4.350 -0.000 0.000 0.277 109 T C -0.530 174.018 174.700 -0.253 0.000 0.997 109 T CA -0.914 60.978 62.100 -0.346 0.000 0.966 109 T CB 1.901 70.553 68.868 -0.359 0.000 1.312 109 T HN 0.558 nan 8.240 nan 0.000 0.598 110 K N 0.357 120.573 120.400 -0.307 0.000 2.482 110 K HA 0.617 4.937 4.320 -0.000 0.000 0.251 110 K C -1.337 175.203 176.600 -0.100 0.000 0.936 110 K CA -0.884 55.291 56.287 -0.187 0.000 0.791 110 K CB 1.965 34.341 32.500 -0.206 0.000 1.213 110 K HN 0.763 nan 8.250 nan 0.000 0.428 111 V N -0.363 119.429 119.914 -0.203 0.000 2.962 111 V HA 0.987 5.107 4.120 -0.000 0.000 0.313 111 V C -0.407 175.507 176.094 -0.301 0.000 1.099 111 V CA -0.500 61.676 62.300 -0.207 0.000 0.971 111 V CB 1.684 33.339 31.823 -0.280 0.000 1.028 111 V HN 0.836 nan 8.190 nan 0.000 0.430 112 G N 0.960 109.688 108.800 -0.120 0.000 2.660 112 G HA2 0.713 4.673 3.960 -0.000 0.000 0.294 112 G HA3 0.713 4.673 3.960 -0.000 0.000 0.294 112 G C -2.369 172.476 174.900 -0.092 0.000 1.369 112 G CA -0.736 44.365 45.100 0.002 0.000 0.912 112 G HN 0.721 nan 8.290 nan 0.000 0.479 113 Y N -0.113 120.283 120.300 0.160 0.000 2.446 113 Y HA 0.728 5.277 4.550 -0.000 0.000 0.345 113 Y C 0.672 176.702 175.900 0.217 0.000 0.984 113 Y CA -0.723 57.499 58.100 0.204 0.000 1.058 113 Y CB 2.501 41.148 38.460 0.311 0.000 1.220 113 Y HN 0.818 nan 8.280 nan 0.000 0.455 114 R N 1.630 122.299 120.500 0.282 0.000 2.734 114 R HA 0.723 5.063 4.340 -0.000 0.000 0.271 114 R C -2.114 174.300 176.300 0.189 0.000 1.021 114 R CA -0.945 55.289 56.100 0.224 0.000 0.893 114 R CB 1.499 31.896 30.300 0.161 0.000 1.244 114 R HN 0.393 nan 8.270 nan 0.000 0.464 115 I N 1.328 121.995 120.570 0.163 0.000 2.359 115 I HA 0.408 4.578 4.170 -0.000 0.000 0.294 115 I C -0.623 175.558 176.117 0.106 0.000 0.987 115 I CA -0.764 60.615 61.300 0.132 0.000 1.225 115 I CB 1.348 39.423 38.000 0.126 0.000 1.366 115 I HN 0.625 nan 8.210 nan 0.000 0.466 116 K N 4.849 125.300 120.400 0.085 0.000 2.613 116 K HA 0.326 4.646 4.320 -0.000 0.000 0.248 116 K C -0.935 175.698 176.600 0.055 0.000 0.959 116 K CA -0.244 56.083 56.287 0.066 0.000 0.855 116 K CB 0.661 33.193 32.500 0.053 0.000 1.143 116 K HN 0.478 nan 8.250 nan 0.000 0.437 117 D N 4.059 124.490 120.400 0.051 0.000 2.705 117 D HA -0.193 4.447 4.640 -0.000 0.000 0.240 117 D C -0.765 175.562 176.300 0.045 0.000 1.137 117 D CA 1.253 55.278 54.000 0.042 0.000 0.677 117 D CB -0.619 40.200 40.800 0.032 0.000 1.049 117 D HN 0.928 nan 8.370 nan 0.000 0.427 118 E N -1.653 118.579 120.200 0.055 0.000 2.604 118 E HA -0.310 4.040 4.350 -0.000 0.000 0.255 118 E C 0.099 176.736 176.600 0.060 0.000 1.164 118 E CA 0.967 57.402 56.400 0.058 0.000 0.737 118 E CB -0.551 29.177 29.700 0.047 0.000 1.317 118 E HN 0.513 nan 8.360 nan 0.000 0.417 119 R N 0.397 120.935 120.500 0.064 0.000 2.514 119 R HA 0.446 4.786 4.340 -0.000 0.000 0.301 119 R C -0.380 175.975 176.300 0.091 0.000 0.962 119 R CA -1.069 55.072 56.100 0.069 0.000 0.882 119 R CB 1.290 31.622 30.300 0.054 0.000 1.143 119 R HN -0.040 nan 8.270 nan 0.000 0.452 120 L N 2.693 123.983 121.223 0.111 0.000 2.361 120 L HA 0.165 4.505 4.340 -0.000 0.000 0.278 120 L C -0.437 176.510 176.870 0.129 0.000 1.113 120 L CA 0.776 55.711 54.840 0.157 0.000 0.849 120 L CB 0.421 42.598 42.059 0.197 0.000 1.155 120 L HN 0.559 nan 8.230 nan 0.000 0.452 121 E N 4.889 125.155 120.200 0.109 0.000 2.256 121 E HA 0.467 4.817 4.350 -0.000 0.000 0.267 121 E C -1.017 175.538 176.600 -0.077 0.000 0.892 121 E CA -1.063 55.350 56.400 0.022 0.000 0.775 121 E CB 2.115 31.816 29.700 0.003 0.000 1.207 121 E HN 0.387 nan 8.360 nan 0.000 0.420 122 R N 2.389 122.757 120.500 -0.220 0.000 2.494 122 R HA 0.429 4.769 4.340 -0.000 0.000 0.305 122 R C -1.492 174.597 176.300 -0.351 0.000 0.959 122 R CA -0.497 55.288 56.100 -0.526 0.000 0.864 122 R CB 1.297 31.236 30.300 -0.602 0.000 1.159 122 R HN 0.341 nan 8.270 nan 0.000 0.446 123 V N 4.660 124.347 119.914 -0.379 0.000 2.513 123 V HA 0.481 4.601 4.120 -0.000 0.000 0.299 123 V C -0.741 175.072 176.094 -0.469 0.000 1.035 123 V CA -0.892 61.132 62.300 -0.460 0.000 0.889 123 V CB 1.722 33.206 31.823 -0.566 0.000 0.988 123 V HN 0.823 nan 8.190 nan 0.000 0.440 124 W N 5.081 125.946 121.300 -0.725 0.000 2.785 124 W HA 0.694 5.354 4.660 -0.000 0.000 0.333 124 W C -1.586 174.596 176.519 -0.563 0.000 1.062 124 W CA -0.838 56.230 57.345 -0.462 0.000 1.233 124 W CB 1.534 30.825 29.460 -0.282 0.000 1.413 124 W HN 0.504 nan 8.180 nan 0.000 0.489 125 W N 6.379 127.130 121.300 -0.915 0.000 2.739 125 W HA 0.200 4.860 4.660 -0.000 0.000 0.331 125 W C 0.949 176.516 176.519 -1.587 0.000 1.049 125 W CA -0.912 55.882 57.345 -0.917 0.000 1.234 125 W CB 1.963 31.136 29.460 -0.478 0.000 1.404 125 W HN 0.478 nan 8.180 nan 0.000 0.477 126 R N 1.755 121.457 120.500 -1.330 0.000 2.096 126 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 126 R C -0.254 175.494 176.300 -0.920 0.000 1.127 126 R CA 1.665 57.063 56.100 -1.170 0.000 0.968 126 R CB -0.448 29.415 30.300 -0.728 0.000 0.861 126 R HN 0.327 nan 8.270 nan 0.000 0.440 127 Y N -0.333 119.814 120.300 -0.255 0.000 2.364 127 Y HA 0.334 4.884 4.550 -0.000 0.000 0.340 127 Y C -1.528 174.248 175.900 -0.206 0.000 0.975 127 Y CA -3.055 54.935 58.100 -0.183 0.000 1.089 127 Y CB 1.937 40.330 38.460 -0.111 0.000 1.192 127 Y HN -0.014 nan 8.280 nan 0.000 0.454 128 P HA -0.095 nan 4.420 nan 0.000 0.218 128 P C -0.471 176.750 177.300 -0.130 0.000 1.149 128 P CA 1.342 64.371 63.100 -0.118 0.000 0.817 128 P CB 0.506 32.156 31.700 -0.083 0.000 0.785 129 D N -0.101 120.259 120.400 -0.067 0.000 2.373 129 D HA 0.313 4.953 4.640 -0.000 0.000 0.227 129 D C -0.242 176.009 176.300 -0.081 0.000 1.091 129 D CA 0.311 54.256 54.000 -0.091 0.000 0.840 129 D CB 1.092 41.848 40.800 -0.075 0.000 1.060 129 D HN -0.167 nan 8.370 nan 0.000 0.502 130 T N 2.420 116.898 114.554 -0.127 0.000 2.928 130 T HA 0.431 4.781 4.350 -0.000 0.000 0.296 130 T C -2.163 172.485 174.700 -0.087 0.000 1.000 130 T CA -1.184 60.861 62.100 -0.091 0.000 0.989 130 T CB 1.338 70.102 68.868 -0.173 0.000 1.005 130 T HN 0.192 nan 8.240 nan 0.000 0.442 135 E N 0.318 120.627 120.200 0.181 0.000 2.343 135 E HA 0.615 4.965 4.350 -0.000 0.000 0.269 135 E C 0.477 177.076 176.600 -0.002 0.000 1.047 135 E CA -0.209 56.267 56.400 0.125 0.000 0.874 135 E CB 1.709 31.434 29.700 0.042 0.000 1.033 135 E HN 0.873 nan 8.360 nan 0.000 0.409 136 G N 0.632 109.239 108.800 -0.320 0.000 2.488 136 G HA2 0.361 4.321 3.960 -0.000 0.000 0.318 136 G HA3 0.361 4.321 3.960 -0.000 0.000 0.318 136 G C -0.473 174.152 174.900 -0.458 0.000 1.188 136 G CA -0.658 43.873 45.100 -0.949 0.000 0.944 136 G HN 0.312 nan 8.290 nan 0.000 0.495 137 V N 0.784 120.499 119.914 -0.332 0.000 2.405 137 V HA 0.179 4.299 4.120 -0.000 0.000 0.264 137 V C 0.174 176.156 176.094 -0.187 0.000 1.048 137 V CA -0.374 61.849 62.300 -0.129 0.000 0.966 137 V CB 0.849 32.696 31.823 0.040 0.000 1.015 137 V HN 0.378 nan 8.190 nan 0.000 0.477 138 V N 4.817 124.633 119.914 -0.164 0.000 2.407 138 V HA 0.327 4.447 4.120 -0.000 0.000 0.278 138 V C 0.510 176.534 176.094 -0.117 0.000 1.037 138 V CA -0.165 62.042 62.300 -0.155 0.000 0.900 138 V CB 1.664 33.416 31.823 -0.118 0.000 0.983 138 V HN 0.911 nan 8.190 nan 0.000 0.459 139 T N 8.117 122.598 114.554 -0.122 0.000 2.756 139 T HA 0.374 4.724 4.350 -0.000 0.000 0.290 139 T C -2.606 172.060 174.700 -0.057 0.000 0.985 139 T CA -1.173 60.874 62.100 -0.089 0.000 0.955 139 T CB 1.535 70.344 68.868 -0.099 0.000 0.930 139 T HN 0.468 nan 8.240 nan 0.000 0.451 140 P HA 0.205 nan 4.420 nan 0.000 0.276 140 P C 0.212 177.522 177.300 0.016 0.000 1.264 140 P CA -0.447 62.652 63.100 -0.003 0.000 0.769 140 P CB 1.112 32.812 31.700 -0.000 0.000 0.840 141 L N 4.557 125.807 121.223 0.044 0.000 2.269 141 L HA 0.359 4.699 4.340 -0.000 0.000 0.200 141 L C 0.392 177.309 176.870 0.079 0.000 1.069 141 L CA 1.141 56.023 54.840 0.071 0.000 0.804 141 L CB -0.296 41.839 42.059 0.127 0.000 0.987 141 L HN 0.282 nan 8.230 nan 0.000 0.468 142 L N -0.792 120.484 121.223 0.089 0.000 2.543 142 L HA 0.436 4.776 4.340 -0.000 0.000 0.265 142 L C -0.348 176.568 176.870 0.077 0.000 0.945 142 L CA -0.270 54.621 54.840 0.084 0.000 0.869 142 L CB 1.680 43.799 42.059 0.100 0.000 1.294 142 L HN 0.157 nan 8.230 nan 0.000 0.405 143 S N 1.848 117.586 115.700 0.064 0.000 2.632 143 S HA 0.500 4.970 4.470 -0.000 0.000 0.267 143 S C -0.338 174.298 174.600 0.059 0.000 1.276 143 S CA -0.089 58.144 58.200 0.055 0.000 0.998 143 S CB 0.948 64.173 63.200 0.043 0.000 0.953 143 S HN 0.738 nan 8.310 nan 0.000 0.547 144 D N -0.782 119.648 120.400 0.051 0.000 2.699 144 D HA -0.107 4.532 4.640 -0.000 0.000 0.239 144 D C -0.987 175.348 176.300 0.057 0.000 1.136 144 D CA 0.555 54.582 54.000 0.046 0.000 0.668 144 D CB -1.814 39.007 40.800 0.034 0.000 1.060 144 D HN 0.421 nan 8.370 nan 0.000 0.429 145 V N 0.648 120.601 119.914 0.065 0.000 2.311 145 V HA 0.117 4.237 4.120 -0.000 0.000 0.275 145 V C 1.508 177.643 176.094 0.068 0.000 1.022 145 V CA -0.436 61.908 62.300 0.073 0.000 0.830 145 V CB 1.606 33.483 31.823 0.090 0.000 1.012 145 V HN 0.059 nan 8.190 nan 0.000 0.452 146 E N 2.862 123.097 120.200 0.059 0.000 2.072 146 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 146 E C 0.690 177.330 176.600 0.067 0.000 0.982 146 E CA 0.795 57.228 56.400 0.056 0.000 0.803 146 E CB 0.604 30.330 29.700 0.044 0.000 0.755 146 E HN 0.745 nan 8.360 nan 0.000 0.453 147 E N 0.269 120.511 120.200 0.070 0.000 2.331 147 E HA 0.334 4.684 4.350 -0.000 0.000 0.275 147 E C -1.936 174.720 176.600 0.095 0.000 0.895 147 E CA -0.723 55.726 56.400 0.081 0.000 0.753 147 E CB 1.788 31.527 29.700 0.066 0.000 1.216 147 E HN -0.095 nan 8.360 nan 0.000 0.434 148 L N 3.733 125.038 121.223 0.136 0.000 2.333 148 L HA 0.591 4.931 4.340 -0.000 0.000 0.280 148 L C -1.516 175.498 176.870 0.241 0.000 1.004 148 L CA -0.303 54.641 54.840 0.172 0.000 0.820 148 L CB 1.305 43.514 42.059 0.249 0.000 1.247 148 L HN 0.496 nan 8.230 nan 0.000 0.416 149 N N 3.386 122.167 118.700 0.134 0.000 2.249 149 N HA 0.747 5.487 4.740 -0.000 0.000 0.296 149 N C -1.906 173.488 175.510 -0.194 0.000 1.051 149 N CA -0.382 52.748 53.050 0.133 0.000 0.815 149 N CB 2.285 40.814 38.487 0.071 0.000 1.487 149 N HN 0.355 nan 8.380 nan 0.000 0.475 150 V N 3.094 122.683 119.914 -0.543 0.000 2.656 150 V HA 0.621 4.741 4.120 -0.000 0.000 0.307 150 V C -0.122 175.336 176.094 -1.060 0.000 1.051 150 V CA -0.723 61.013 62.300 -0.940 0.000 0.893 150 V CB 1.729 32.807 31.823 -1.243 0.000 0.999 150 V HN 0.625 nan 8.190 nan 0.000 0.426 151 R N 2.904 122.833 120.500 -0.951 0.000 2.892 151 R HA 0.799 5.139 4.340 -0.000 0.000 0.265 151 R C -1.764 174.091 176.300 -0.741 0.000 1.025 151 R CA -0.666 54.995 56.100 -0.732 0.000 0.982 151 R CB 2.331 32.446 30.300 -0.309 0.000 1.185 151 R HN 0.554 nan 8.270 nan 0.000 0.484 152 F N 0.414 120.602 119.950 0.397 0.000 2.557 152 F HA 0.272 4.799 4.527 -0.000 0.000 0.316 152 F C -0.781 175.118 175.800 0.165 0.000 1.141 152 F CA -0.922 57.214 58.000 0.226 0.000 0.922 152 F CB 1.297 40.372 39.000 0.124 0.000 1.194 152 F HN 0.355 nan 8.300 nan 0.000 0.443 153 Y N 4.002 124.139 120.300 -0.271 0.000 2.425 153 Y HA 0.213 4.763 4.550 -0.000 0.000 0.347 153 Y C 0.916 176.652 175.900 -0.273 0.000 0.976 153 Y CA -1.055 56.625 58.100 -0.699 0.000 1.190 153 Y CB 0.636 38.342 38.460 -1.257 0.000 1.136 153 Y HN 0.653 nan 8.280 nan 0.000 0.517 154 D N 2.502 122.654 120.400 -0.413 0.000 2.328 154 D HA 0.185 4.825 4.640 -0.000 0.000 0.221 154 D C 1.515 177.639 176.300 -0.294 0.000 1.072 154 D CA 0.690 54.646 54.000 -0.073 0.000 0.850 154 D CB 0.161 41.020 40.800 0.099 0.000 0.922 154 D HN 0.826 nan 8.370 nan 0.000 0.516 155 G N 1.383 109.739 108.800 -0.740 0.000 2.339 155 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.209 155 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.209 155 G C 1.111 175.707 174.900 -0.507 0.000 1.015 155 G CA 0.356 45.186 45.100 -0.449 0.000 0.635 155 G HN 0.568 nan 8.290 nan 0.000 0.499 156 K N 0.135 120.193 120.400 -0.570 0.000 2.424 156 K HA 0.439 4.759 4.320 -0.000 0.000 0.198 156 K C 0.910 177.294 176.600 -0.359 0.000 1.190 156 K CA 0.800 56.887 56.287 -0.333 0.000 0.935 156 K CB 0.248 32.650 32.500 -0.164 0.000 1.087 156 K HN 0.714 nan 8.250 nan 0.000 0.524 157 Q N -0.384 119.102 119.800 -0.524 0.000 2.590 157 Q HA 0.286 4.626 4.340 -0.000 0.000 0.295 157 Q C -1.669 174.144 176.000 -0.311 0.000 0.973 157 Q CA -1.128 54.518 55.803 -0.262 0.000 0.768 157 Q CB 0.604 29.322 28.738 -0.034 0.000 1.479 157 Q HN 0.150 nan 8.270 nan 0.000 0.419 158 W N 2.126 123.491 121.300 0.109 0.000 2.266 158 W HA 0.491 5.151 4.660 -0.000 0.000 0.317 158 W C 0.236 176.817 176.519 0.103 0.000 1.310 158 W CA -0.268 57.157 57.345 0.135 0.000 1.207 158 W CB 0.645 30.169 29.460 0.108 0.000 1.199 158 W HN 0.569 nan 8.180 nan 0.000 0.544 159 I N -0.106 120.706 120.570 0.402 0.000 3.108 159 I HA 0.532 4.702 4.170 -0.000 0.000 0.312 159 I C 0.315 176.694 176.117 0.437 0.000 1.095 159 I CA -1.139 60.369 61.300 0.347 0.000 1.000 159 I CB 2.025 40.198 38.000 0.289 0.000 1.229 159 I HN 0.281 nan 8.210 nan 0.000 0.454 160 N N 0.757 119.691 118.700 0.390 0.000 2.325 160 N HA 0.170 4.910 4.740 -0.000 0.000 0.182 160 N C -0.271 175.632 175.510 0.656 0.000 1.088 160 N CA 0.421 53.729 53.050 0.431 0.000 0.879 160 N CB 0.265 38.936 38.487 0.307 0.000 0.983 160 N HN 0.574 nan 8.380 nan 0.000 0.471 161 E N -0.976 119.556 120.200 0.553 0.000 2.392 161 E HA 0.281 4.631 4.350 -0.000 0.000 0.269 161 E C -1.101 175.554 176.600 0.091 0.000 0.924 161 E CA -0.528 56.117 56.400 0.408 0.000 0.784 161 E CB 2.230 32.073 29.700 0.238 0.000 1.292 161 E HN 0.069 nan 8.360 nan 0.000 0.447 162 W N 2.427 123.465 121.300 -0.436 0.000 2.591 162 W HA 0.141 4.801 4.660 -0.000 0.000 0.311 162 W C -0.128 176.234 176.519 -0.261 0.000 1.003 162 W CA -0.430 56.602 57.345 -0.521 0.000 1.332 162 W CB 1.204 30.047 29.460 -1.029 0.000 1.272 162 W HN 0.539 nan 8.180 nan 0.000 0.412 163 S N 1.757 117.099 115.700 -0.597 0.000 2.523 163 S HA 0.001 4.471 4.470 -0.000 0.000 0.217 163 S C 0.287 174.614 174.600 -0.456 0.000 0.996 163 S CA -0.055 57.912 58.200 -0.389 0.000 0.921 163 S CB 0.045 63.093 63.200 -0.254 0.000 0.829 163 S HN 0.419 nan 8.310 nan 0.000 0.495 164 N N 2.790 120.996 118.700 -0.824 0.000 2.406 164 N HA 0.129 4.869 4.740 -0.000 0.000 0.265 164 N C 0.115 175.541 175.510 -0.139 0.000 1.203 164 N CA 0.216 52.970 53.050 -0.494 0.000 0.945 164 N CB 0.632 38.751 38.487 -0.614 0.000 1.165 164 N HN 0.413 nan 8.380 nan 0.000 0.485 165 E N 2.721 122.874 120.200 -0.078 0.000 2.479 165 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 165 E C 0.911 177.527 176.600 0.026 0.000 1.049 165 E CA 0.166 56.563 56.400 -0.005 0.000 0.870 165 E CB 0.398 30.076 29.700 -0.036 0.000 0.944 165 E HN 0.612 nan 8.360 nan 0.000 0.492 166 L N -0.593 120.648 121.223 0.031 0.000 2.463 166 L HA 0.183 4.523 4.340 -0.000 0.000 0.219 166 L C 0.988 177.900 176.870 0.071 0.000 1.088 166 L CA 0.399 55.261 54.840 0.036 0.000 0.849 166 L CB 0.737 42.804 42.059 0.013 0.000 1.012 166 L HN -0.064 nan 8.230 nan 0.000 0.468 167 T N -0.300 114.335 114.554 0.135 0.000 2.883 167 T HA 0.532 4.882 4.350 -0.000 0.000 0.301 167 T C -0.739 174.113 174.700 0.255 0.000 1.158 167 T CA -0.482 61.714 62.100 0.159 0.000 1.007 167 T CB 1.491 70.447 68.868 0.146 0.000 1.186 167 T HN -0.139 nan 8.240 nan 0.000 0.499 168 L N 4.431 125.711 121.223 0.094 0.000 2.439 168 L HA 0.456 4.796 4.340 -0.000 0.000 0.261 168 L C -1.677 175.021 176.870 -0.287 0.000 1.153 168 L CA -1.951 52.831 54.840 -0.098 0.000 0.808 168 L CB 0.749 42.729 42.059 -0.131 0.000 1.126 168 L HN 0.506 nan 8.230 nan 0.000 0.460 169 P HA 0.022 nan 4.420 nan 0.000 0.271 169 P C -0.139 176.936 177.300 -0.376 0.000 1.216 169 P CA -0.250 62.236 63.100 -1.024 0.000 0.776 169 P CB 1.184 32.017 31.700 -1.446 0.000 0.881 170 A N 2.956 125.667 122.820 -0.182 0.000 1.978 170 A HA 0.154 4.473 4.320 -0.000 0.000 0.220 170 A C 1.161 178.701 177.584 -0.074 0.000 1.170 170 A CA 1.755 53.751 52.037 -0.069 0.000 0.636 170 A CB -0.706 18.307 19.000 0.022 0.000 0.810 170 A HN 0.768 nan 8.150 nan 0.000 0.448 171 A N -1.243 121.522 122.820 -0.092 0.000 2.539 171 A HA 0.718 5.038 4.320 -0.000 0.000 0.296 171 A C -0.836 176.780 177.584 0.052 0.000 1.073 171 A CA -0.525 51.483 52.037 -0.048 0.000 0.700 171 A CB 1.012 19.928 19.000 -0.141 0.000 1.296 171 A HN 0.247 nan 8.150 nan 0.000 0.405 172 I N 0.863 121.514 120.570 0.136 0.000 2.509 172 I HA 0.496 4.666 4.170 -0.000 0.000 0.293 172 I C 0.021 176.141 176.117 0.006 0.000 1.020 172 I CA -0.577 60.773 61.300 0.084 0.000 1.088 172 I CB 2.280 40.266 38.000 -0.022 0.000 1.267 172 I HN 0.531 nan 8.210 nan 0.000 0.430 173 S N 5.144 120.695 115.700 -0.248 0.000 2.498 173 S HA 0.603 5.073 4.470 -0.000 0.000 0.317 173 S C -0.817 173.458 174.600 -0.542 0.000 1.090 173 S CA -0.490 57.392 58.200 -0.529 0.000 1.089 173 S CB 0.994 63.592 63.200 -1.003 0.000 0.997 173 S HN 0.319 nan 8.310 nan 0.000 0.470 174 V N 5.511 125.130 119.914 -0.493 0.000 2.347 174 V HA 0.501 4.621 4.120 -0.000 0.000 0.280 174 V C 0.124 176.007 176.094 -0.353 0.000 1.021 174 V CA -0.659 61.355 62.300 -0.477 0.000 0.847 174 V CB 1.267 32.702 31.823 -0.646 0.000 0.990 174 V HN 0.885 nan 8.190 nan 0.000 0.444 175 E N 5.003 125.036 120.200 -0.279 0.000 2.171 175 E HA 0.643 4.993 4.350 -0.000 0.000 0.271 175 E C -1.562 174.977 176.600 -0.102 0.000 0.916 175 E CA -0.651 55.630 56.400 -0.197 0.000 0.774 175 E CB 1.572 31.156 29.700 -0.193 0.000 1.128 175 E HN 0.626 nan 8.360 nan 0.000 0.403 176 L N 3.154 124.334 121.223 -0.071 0.000 2.346 176 L HA 0.437 4.777 4.340 -0.000 0.000 0.276 176 L C -0.365 176.505 176.870 0.001 0.000 1.006 176 L CA -0.837 53.996 54.840 -0.011 0.000 0.817 176 L CB 2.160 44.223 42.059 0.007 0.000 1.272 176 L HN 0.517 nan 8.230 nan 0.000 0.421 177 T N 4.321 118.890 114.554 0.024 0.000 2.770 177 T HA 0.524 4.874 4.350 -0.000 0.000 0.297 177 T C -0.075 174.653 174.700 0.047 0.000 0.997 177 T CA -0.399 61.719 62.100 0.030 0.000 0.949 177 T CB 0.524 69.408 68.868 0.027 0.000 0.941 177 T HN 0.259 nan 8.240 nan 0.000 0.457 178 L N 3.215 124.474 121.223 0.060 0.000 2.322 178 L HA 0.456 4.796 4.340 -0.000 0.000 0.279 178 L C 1.633 178.532 176.870 0.048 0.000 1.036 178 L CA -0.927 53.957 54.840 0.074 0.000 0.807 178 L CB 1.378 43.517 42.059 0.133 0.000 1.226 178 L HN 0.572 nan 8.230 nan 0.000 0.433 179 K N 0.917 121.335 120.400 0.031 0.000 2.147 179 K HA -0.178 4.141 4.320 -0.000 0.000 0.205 179 K C 1.088 177.669 176.600 -0.031 0.000 1.049 179 K CA 1.837 58.126 56.287 0.004 0.000 0.936 179 K CB 0.118 32.620 32.500 0.002 0.000 0.722 179 K HN 0.740 nan 8.250 nan 0.000 0.446 180 D N -0.622 119.740 120.400 -0.064 0.000 2.355 180 D HA -0.132 4.508 4.640 -0.000 0.000 0.233 180 D C 1.632 177.808 176.300 -0.206 0.000 0.997 180 D CA 1.080 54.964 54.000 -0.192 0.000 0.920 180 D CB -0.896 39.700 40.800 -0.340 0.000 1.063 180 D HN 0.128 nan 8.370 nan 0.000 0.465 181 Y N 1.100 121.399 120.300 -0.002 0.000 2.561 181 Y HA 0.298 4.848 4.550 -0.000 0.000 0.291 181 Y C 1.991 177.883 175.900 -0.013 0.000 1.141 181 Y CA 0.552 58.647 58.100 -0.008 0.000 1.303 181 Y CB -0.145 38.309 38.460 -0.009 0.000 1.015 181 Y HN 0.359 nan 8.280 nan 0.000 0.547 182 G N 0.430 109.294 108.800 0.106 0.000 2.512 182 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 182 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 182 G C -0.383 174.547 174.900 0.051 0.000 1.199 182 G CA -0.434 44.702 45.100 0.060 0.000 0.941 182 G HN 0.194 nan 8.290 nan 0.000 0.569 183 K N 0.988 121.398 120.400 0.018 0.000 2.234 183 K HA 0.566 4.886 4.320 -0.000 0.000 0.282 183 K C 0.436 177.016 176.600 -0.033 0.000 1.039 183 K CA 0.134 56.413 56.287 -0.013 0.000 0.928 183 K CB 1.075 33.553 32.500 -0.035 0.000 1.039 183 K HN 0.705 nan 8.250 nan 0.000 0.470 184 I N -1.313 119.226 120.570 -0.052 0.000 2.689 184 I HA 0.803 4.973 4.170 -0.000 0.000 0.299 184 I C -0.985 175.053 176.117 -0.132 0.000 1.059 184 I CA -1.031 60.216 61.300 -0.089 0.000 1.055 184 I CB 2.338 40.288 38.000 -0.084 0.000 1.243 184 I HN 0.555 nan 8.210 nan 0.000 0.425 185 A N 4.749 127.462 122.820 -0.178 0.000 2.498 185 A HA 0.879 5.199 4.320 -0.000 0.000 0.298 185 A C -1.009 176.397 177.584 -0.296 0.000 1.075 185 A CA -0.836 51.051 52.037 -0.249 0.000 0.714 185 A CB 2.060 20.885 19.000 -0.291 0.000 1.299 185 A HN 0.717 nan 8.150 nan 0.000 0.407 186 R N 0.767 121.033 120.500 -0.390 0.000 2.561 186 R HA 0.593 4.933 4.340 -0.000 0.000 0.297 186 R C -1.243 174.600 176.300 -0.761 0.000 0.969 186 R CA -0.305 55.454 56.100 -0.567 0.000 0.879 186 R CB 2.148 32.099 30.300 -0.582 0.000 1.178 186 R HN 0.783 nan 8.270 nan 0.000 0.445 187 T N 3.752 117.887 114.554 -0.698 0.000 2.795 187 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 187 T C -0.864 173.477 174.700 -0.600 0.000 0.980 187 T CA -0.224 61.574 62.100 -0.504 0.000 1.012 187 T CB 0.498 69.225 68.868 -0.235 0.000 0.936 187 T HN 0.254 nan 8.240 nan 0.000 0.457 188 Y N 1.484 121.730 120.300 -0.089 0.000 2.462 188 Y HA 0.549 5.099 4.550 -0.000 0.000 0.346 188 Y C 0.014 175.888 175.900 -0.044 0.000 0.976 188 Y CA -1.327 56.738 58.100 -0.057 0.000 1.044 188 Y CB 1.185 39.619 38.460 -0.043 0.000 1.230 188 Y HN 0.380 nan 8.280 nan 0.000 0.455 189 L N 2.866 124.161 121.223 0.119 0.000 2.357 189 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 189 L C 0.409 177.297 176.870 0.030 0.000 1.080 189 L CA -0.729 54.136 54.840 0.042 0.000 0.803 189 L CB 1.309 43.375 42.059 0.011 0.000 1.174 189 L HN 0.754 nan 8.230 nan 0.000 0.443 190 T N -0.758 113.787 114.554 -0.014 0.000 2.934 190 T HA 0.554 4.904 4.350 -0.000 0.000 0.283 190 T C -2.382 172.305 174.700 -0.022 0.000 1.005 190 T CA -1.779 60.298 62.100 -0.037 0.000 1.041 190 T CB 1.307 70.124 68.868 -0.085 0.000 1.042 190 T HN 0.371 nan 8.240 nan 0.000 0.505 191 P HA 0.263 nan 4.420 nan 0.000 0.271 191 P C -0.364 176.934 177.300 -0.005 0.000 1.216 191 P CA -0.361 62.736 63.100 -0.004 0.000 0.776 191 P CB 0.606 32.306 31.700 -0.001 0.000 0.881 192 E N 0.568 120.771 120.200 0.004 0.000 2.349 192 E HA 0.553 4.903 4.350 -0.000 0.000 0.262 192 E C 0.376 176.985 176.600 0.014 0.000 1.088 192 E CA -0.400 56.005 56.400 0.008 0.000 0.899 192 E CB 0.668 30.374 29.700 0.011 0.000 1.044 192 E HN 0.762 nan 8.360 nan 0.000 0.420 193 G N 1.318 110.129 108.800 0.019 0.000 2.317 193 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.445 193 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.445 193 G C -1.528 173.389 174.900 0.028 0.000 1.486 193 G CA -1.042 44.071 45.100 0.022 0.000 0.991 193 G HN 0.547 nan 8.290 nan 0.000 0.660 194 N N -0.609 118.108 118.700 0.027 0.000 2.240 194 N HA 0.712 5.452 4.740 -0.000 0.000 0.302 194 N C -0.166 175.359 175.510 0.025 0.000 1.106 194 N CA -0.937 52.132 53.050 0.031 0.000 0.778 194 N CB 2.359 40.862 38.487 0.027 0.000 1.431 194 N HN 0.484 nan 8.380 nan 0.000 0.479 195 L N 1.394 122.632 121.223 0.026 0.000 2.416 195 L HA 0.552 4.892 4.340 -0.000 0.000 0.262 195 L C 0.893 177.771 176.870 0.013 0.000 1.093 195 L CA -0.679 54.173 54.840 0.019 0.000 0.801 195 L CB 0.745 42.815 42.059 0.019 0.000 1.191 195 L HN 0.545 nan 8.230 nan 0.000 0.459 196 Q N 0.987 120.793 119.800 0.010 0.000 2.214 196 Q HA 0.597 4.937 4.340 -0.000 0.000 0.251 196 Q C -0.032 175.969 176.000 0.001 0.000 0.936 196 Q CA -0.302 55.504 55.803 0.005 0.000 0.894 196 Q CB 0.782 29.523 28.738 0.006 0.000 1.252 196 Q HN 0.626 nan 8.270 nan 0.000 0.448 197 K N 0.000 120.398 120.400 -0.003 0.000 2.780 197 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 197 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 197 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543