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 3ixq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNEDLKLKVA KEAVKLVKDG MVIGLGTGST AALFIRELGN RIREEELTVF DATA SEQUENCE GIPTSFEAKM LAMQYEIPLV TLDEYDVDIA FDGADEVEET TLFLIKGGGG DATA SEQUENCE CHTQEKIVDY NANEFVVLVD ESKLVKKLGE KFPIPVEVIP SAYRVVIRAL DATA SEQUENCE SEMGGEAVIR LGDRKRGPVI TDNGNMIIDV FMNIDDAIEL EKEINNIPGV DATA SEQUENCE VENGIFTKVD KVLVGTKKGV KTLKK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.012 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.211 63.200 0.019 0.000 0.593 3 N N 1.613 120.319 118.700 0.009 0.000 2.740 3 N HA -0.165 4.571 4.740 -0.006 0.000 0.248 3 N C 0.087 175.600 175.510 0.005 0.000 1.062 3 N CA 0.898 53.951 53.050 0.006 0.000 0.704 3 N CB -0.768 37.721 38.487 0.003 0.000 0.968 3 N HN 0.368 nan 8.380 nan 0.000 0.547 4 E N 0.784 120.988 120.200 0.007 0.000 2.153 4 E HA -0.181 4.166 4.350 -0.006 0.000 0.194 4 E C 1.782 178.384 176.600 0.003 0.000 0.988 4 E CA 1.522 57.926 56.400 0.006 0.000 0.811 4 E CB -0.063 29.641 29.700 0.007 0.000 0.746 4 E HN 0.663 nan 8.360 nan 0.000 0.466 5 D N 0.524 120.925 120.400 0.001 0.000 2.104 5 D HA -0.208 4.429 4.640 -0.006 0.000 0.194 5 D C 1.904 178.203 176.300 -0.001 0.000 0.994 5 D CA 1.050 55.049 54.000 -0.001 0.000 0.830 5 D CB -0.598 40.201 40.800 -0.001 0.000 0.959 5 D HN 0.267 nan 8.370 nan 0.000 0.452 6 L N -0.010 121.213 121.223 -0.000 0.000 2.093 6 L HA -0.072 4.264 4.340 -0.006 0.000 0.208 6 L C 2.735 179.606 176.870 0.001 0.000 1.085 6 L CA 1.045 55.885 54.840 -0.001 0.000 0.755 6 L CB -0.356 41.701 42.059 -0.002 0.000 0.904 6 L HN -0.022 nan 8.230 nan 0.000 0.435 7 K N -0.026 120.375 120.400 0.002 0.000 2.057 7 K HA -0.187 4.129 4.320 -0.006 0.000 0.206 7 K C 2.030 178.635 176.600 0.008 0.000 1.050 7 K CA 1.062 57.353 56.287 0.007 0.000 0.935 7 K CB -0.228 32.277 32.500 0.009 0.000 0.715 7 K HN 0.058 nan 8.250 nan 0.000 0.439 8 L N 2.028 123.251 121.223 0.001 0.000 2.046 8 L HA -0.157 4.179 4.340 -0.006 0.000 0.208 8 L C 2.195 179.061 176.870 -0.007 0.000 1.077 8 L CA 1.791 56.626 54.840 -0.008 0.000 0.747 8 L CB -0.348 41.702 42.059 -0.014 0.000 0.896 8 L HN 0.021 nan 8.230 nan 0.000 0.432 9 K N -0.772 119.626 120.400 -0.003 0.000 2.032 9 K HA -0.190 4.126 4.320 -0.006 0.000 0.209 9 K C 1.981 178.585 176.600 0.007 0.000 1.048 9 K CA 2.323 58.609 56.287 -0.002 0.000 0.927 9 K CB -0.240 32.259 32.500 -0.001 0.000 0.712 9 K HN 0.433 nan 8.250 nan 0.000 0.441 10 V N -1.539 118.382 119.914 0.012 0.000 2.358 10 V HA -0.126 3.991 4.120 -0.006 0.000 0.246 10 V C 2.272 178.393 176.094 0.045 0.000 1.047 10 V CA 1.691 64.005 62.300 0.024 0.000 1.035 10 V CB -1.225 30.609 31.823 0.019 0.000 0.658 10 V HN 0.329 nan 8.190 nan 0.000 0.452 11 A N 0.776 123.625 122.820 0.049 0.000 1.877 11 A HA -0.190 4.126 4.320 -0.006 0.000 0.216 11 A C 2.341 179.951 177.584 0.044 0.000 1.186 11 A CA 2.227 54.318 52.037 0.091 0.000 0.620 11 A CB -0.602 18.430 19.000 0.053 0.000 0.822 11 A HN 0.610 nan 8.150 nan 0.000 0.443 12 K N -0.856 119.542 120.400 -0.004 0.000 2.097 12 K HA -0.170 4.147 4.320 -0.006 0.000 0.206 12 K C 2.099 178.695 176.600 -0.006 0.000 1.049 12 K CA 1.519 57.789 56.287 -0.029 0.000 0.933 12 K CB -0.055 32.426 32.500 -0.033 0.000 0.717 12 K HN 0.505 nan 8.250 nan 0.000 0.442 13 E N 1.062 121.272 120.200 0.017 0.000 2.072 13 E HA -0.065 4.281 4.350 -0.006 0.000 0.190 13 E C 1.786 178.422 176.600 0.060 0.000 0.982 13 E CA 1.255 57.673 56.400 0.030 0.000 0.803 13 E CB -0.136 29.581 29.700 0.029 0.000 0.755 13 E HN 0.239 nan 8.360 nan 0.000 0.453 14 A N 0.419 123.289 122.820 0.084 0.000 1.908 14 A HA -0.170 4.146 4.320 -0.006 0.000 0.218 14 A C 2.493 180.135 177.584 0.096 0.000 1.181 14 A CA 1.663 53.773 52.037 0.123 0.000 0.627 14 A CB -1.059 17.972 19.000 0.053 0.000 0.818 14 A HN 0.256 nan 8.150 nan 0.000 0.445 15 V N 0.111 120.064 119.914 0.065 0.000 2.720 15 V HA -0.227 3.889 4.120 -0.006 0.000 0.256 15 V C 2.157 178.253 176.094 0.003 0.000 1.082 15 V CA 2.388 64.665 62.300 -0.038 0.000 1.101 15 V CB -0.626 31.055 31.823 -0.237 0.000 0.693 15 V HN 0.633 nan 8.190 nan 0.000 0.479 16 K N -0.337 120.083 120.400 0.034 0.000 2.283 16 K HA -0.022 4.294 4.320 -0.006 0.000 0.202 16 K C 1.811 178.464 176.600 0.088 0.000 1.048 16 K CA 1.097 57.410 56.287 0.043 0.000 0.948 16 K CB -0.166 32.355 32.500 0.035 0.000 0.742 16 K HN 0.441 nan 8.250 nan 0.000 0.458 17 L N 1.067 122.383 121.223 0.156 0.000 2.376 17 L HA -0.029 4.307 4.340 -0.006 0.000 0.219 17 L C 0.661 177.665 176.870 0.225 0.000 1.133 17 L CA 0.115 55.080 54.840 0.209 0.000 0.816 17 L CB -0.191 42.057 42.059 0.315 0.000 0.933 17 L HN -0.107 nan 8.230 nan 0.000 0.449 18 V N 1.432 121.476 119.914 0.217 0.000 2.572 18 V HA 0.097 4.213 4.120 -0.006 0.000 0.291 18 V C 0.309 176.473 176.094 0.118 0.000 1.039 18 V CA -0.112 62.309 62.300 0.202 0.000 1.055 18 V CB 0.869 32.787 31.823 0.158 0.000 0.969 18 V HN 0.108 nan 8.190 nan 0.000 0.482 19 K N 2.321 122.788 120.400 0.112 0.000 2.208 19 K HA 0.390 4.706 4.320 -0.006 0.000 0.247 19 K C -0.562 176.078 176.600 0.067 0.000 0.953 19 K CA -1.034 55.298 56.287 0.076 0.000 0.837 19 K CB 1.457 34.000 32.500 0.072 0.000 1.131 19 K HN 0.650 nan 8.250 nan 0.000 0.431 20 D N 0.116 120.545 120.400 0.048 0.000 2.525 20 D HA 0.136 4.772 4.640 -0.006 0.000 0.235 20 D C 1.102 177.439 176.300 0.061 0.000 1.137 20 D CA 2.110 56.136 54.000 0.042 0.000 0.868 20 D CB 0.377 41.195 40.800 0.030 0.000 1.180 20 D HN 0.718 nan 8.370 nan 0.000 0.465 21 G N 2.820 111.666 108.800 0.076 0.000 2.195 21 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.246 21 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.246 21 G C 0.657 175.629 174.900 0.120 0.000 0.984 21 G CA 0.304 45.466 45.100 0.104 0.000 0.633 21 G HN 0.524 nan 8.290 nan 0.000 0.525 22 M N 0.678 120.346 119.600 0.114 0.000 2.241 22 M HA 0.473 4.949 4.480 -0.006 0.000 0.335 22 M C 0.409 176.796 176.300 0.146 0.000 1.122 22 M CA -0.081 55.294 55.300 0.125 0.000 1.164 22 M CB 1.434 34.114 32.600 0.134 0.000 1.459 22 M HN -0.066 nan 8.290 nan 0.000 0.461 23 V N 4.235 124.227 119.914 0.130 0.000 2.370 23 V HA 0.382 4.499 4.120 -0.006 0.000 0.283 23 V C -0.198 175.984 176.094 0.147 0.000 1.023 23 V CA -0.637 61.737 62.300 0.123 0.000 0.857 23 V CB 1.236 33.097 31.823 0.064 0.000 0.985 23 V HN 0.535 nan 8.190 nan 0.000 0.443 24 I N 3.983 124.662 120.570 0.182 0.000 2.378 24 I HA 0.442 4.609 4.170 -0.006 0.000 0.291 24 I C 0.880 177.131 176.117 0.223 0.000 0.992 24 I CA -0.223 61.227 61.300 0.250 0.000 1.154 24 I CB 1.524 39.739 38.000 0.359 0.000 1.315 24 I HN 0.682 nan 8.210 nan 0.000 0.448 25 G N 7.052 115.968 108.800 0.192 0.000 2.361 25 G HA2 0.460 4.416 3.960 -0.006 0.000 0.260 25 G HA3 0.460 4.416 3.960 -0.006 0.000 0.260 25 G C -0.299 174.727 174.900 0.210 0.000 1.261 25 G CA -0.417 44.770 45.100 0.145 0.000 0.897 25 G HN 0.524 nan 8.290 nan 0.000 0.499 26 L N 3.550 124.881 121.223 0.179 0.000 2.276 26 L HA 0.424 4.760 4.340 -0.006 0.000 0.286 26 L C 1.211 178.169 176.870 0.146 0.000 1.024 26 L CA -0.846 54.121 54.840 0.213 0.000 0.826 26 L CB 1.194 43.369 42.059 0.194 0.000 1.211 26 L HN 0.629 nan 8.230 nan 0.000 0.422 27 G N 2.253 111.143 108.800 0.150 0.000 2.611 27 G HA2 0.479 4.435 3.960 -0.006 0.000 0.273 27 G HA3 0.479 4.435 3.960 -0.006 0.000 0.273 27 G C -0.324 174.632 174.900 0.094 0.000 1.305 27 G CA -0.117 45.044 45.100 0.101 0.000 1.010 27 G HN 0.460 nan 8.290 nan 0.000 0.509 28 T N -1.111 113.483 114.554 0.067 0.000 2.907 28 T HA 0.729 5.075 4.350 -0.006 0.000 0.292 28 T C 0.241 174.973 174.700 0.054 0.000 1.043 28 T CA 0.688 62.825 62.100 0.062 0.000 1.003 28 T CB 1.533 70.429 68.868 0.046 0.000 1.084 28 T HN 1.970 nan 8.240 nan 0.000 0.483 29 G N 1.112 109.947 108.800 0.059 0.000 2.541 29 G HA2 -0.045 3.911 3.960 -0.006 0.000 0.686 29 G HA3 -0.045 3.911 3.960 -0.006 0.000 0.686 29 G C 0.861 175.793 174.900 0.053 0.000 1.286 29 G CA 0.245 45.374 45.100 0.049 0.000 0.894 29 G HN 1.161 nan 8.290 nan 0.000 0.575 30 S N -1.330 114.396 115.700 0.044 0.000 2.370 30 S HA -0.138 4.328 4.470 -0.006 0.000 0.226 30 S C 2.237 176.863 174.600 0.043 0.000 1.033 30 S CA 2.776 61.002 58.200 0.043 0.000 1.011 30 S CB -0.684 62.537 63.200 0.034 0.000 0.852 30 S HN 1.318 nan 8.310 nan 0.000 0.457 31 T N 2.599 117.176 114.554 0.037 0.000 2.812 31 T HA 0.198 4.544 4.350 -0.006 0.000 0.264 31 T C 2.272 177.019 174.700 0.078 0.000 1.042 31 T CA 1.210 63.335 62.100 0.042 0.000 1.140 31 T CB -0.833 68.049 68.868 0.023 0.000 0.870 31 T HN 0.620 nan 8.240 nan 0.000 0.445 32 A N 1.616 124.488 122.820 0.085 0.000 1.933 32 A HA 0.158 4.474 4.320 -0.006 0.000 0.218 32 A C 2.655 180.340 177.584 0.168 0.000 1.175 32 A CA 1.789 53.909 52.037 0.138 0.000 0.628 32 A CB -1.132 17.936 19.000 0.114 0.000 0.814 32 A HN 0.501 nan 8.150 nan 0.000 0.444 33 A N 0.015 122.901 122.820 0.109 0.000 1.883 33 A HA -0.126 4.190 4.320 -0.006 0.000 0.217 33 A C 2.164 179.767 177.584 0.032 0.000 1.186 33 A CA 1.636 53.728 52.037 0.092 0.000 0.624 33 A CB -0.703 18.349 19.000 0.086 0.000 0.822 33 A HN 0.493 nan 8.150 nan 0.000 0.444 34 L N -2.084 119.153 121.223 0.023 0.000 2.079 34 L HA -0.183 4.153 4.340 -0.006 0.000 0.210 34 L C 2.510 179.333 176.870 -0.079 0.000 1.081 34 L CA 1.724 56.541 54.840 -0.039 0.000 0.752 34 L CB -0.596 41.457 42.059 -0.009 0.000 0.896 34 L HN 0.538 nan 8.230 nan 0.000 0.433 35 F N 0.925 120.802 119.950 -0.121 0.000 2.134 35 F HA -0.216 4.308 4.527 -0.006 0.000 0.299 35 F C 2.272 177.956 175.800 -0.193 0.000 1.097 35 F CA 1.454 59.351 58.000 -0.171 0.000 1.264 35 F CB -0.155 38.746 39.000 -0.165 0.000 1.001 35 F HN -0.111 nan 8.300 nan 0.000 0.479 36 I N 0.157 120.632 120.570 -0.157 0.000 2.226 36 I HA -0.304 3.862 4.170 -0.006 0.000 0.245 36 I C 2.679 178.522 176.117 -0.458 0.000 1.100 36 I CA 1.578 62.742 61.300 -0.226 0.000 1.374 36 I CB -0.590 37.439 38.000 0.047 0.000 1.057 36 I HN 0.124 nan 8.210 nan 0.000 0.413 37 R N 1.012 121.139 120.500 -0.623 0.000 2.083 37 R HA -0.195 4.142 4.340 -0.006 0.000 0.237 37 R C 2.261 178.173 176.300 -0.646 0.000 1.137 37 R CA 1.572 57.027 56.100 -1.075 0.000 0.951 37 R CB -0.052 29.699 30.300 -0.915 0.000 0.851 37 R HN 0.260 nan 8.270 nan 0.000 0.434 38 E N 0.705 120.598 120.200 -0.512 0.000 2.077 38 E HA -0.210 4.136 4.350 -0.006 0.000 0.193 38 E C 1.971 178.291 176.600 -0.467 0.000 0.989 38 E CA 0.928 57.073 56.400 -0.425 0.000 0.800 38 E CB -0.393 29.079 29.700 -0.380 0.000 0.746 38 E HN 0.266 nan 8.360 nan 0.000 0.452 39 L N 0.911 121.729 121.223 -0.674 0.000 2.017 39 L HA -0.036 4.301 4.340 -0.006 0.000 0.208 39 L C 2.193 178.873 176.870 -0.315 0.000 1.073 39 L CA 2.357 56.856 54.840 -0.567 0.000 0.745 39 L CB -1.103 40.513 42.059 -0.737 0.000 0.894 39 L HN 0.132 nan 8.230 nan 0.000 0.432 40 G N -0.541 108.094 108.800 -0.275 0.000 2.440 40 G HA2 -0.374 3.582 3.960 -0.006 0.000 0.218 40 G HA3 -0.374 3.582 3.960 -0.006 0.000 0.218 40 G C 1.546 176.378 174.900 -0.114 0.000 1.154 40 G CA 0.845 45.869 45.100 -0.125 0.000 0.767 40 G HN 0.592 nan 8.290 nan 0.000 0.552 41 N N 0.446 119.046 118.700 -0.166 0.000 2.084 41 N HA -0.131 4.606 4.740 -0.006 0.000 0.190 41 N C 2.311 177.754 175.510 -0.112 0.000 1.030 41 N CA 1.105 54.082 53.050 -0.122 0.000 0.849 41 N CB -0.225 38.173 38.487 -0.148 0.000 1.012 41 N HN 0.280 nan 8.380 nan 0.000 0.423 42 R N 0.539 120.952 120.500 -0.146 0.000 2.081 42 R HA -0.012 4.324 4.340 -0.006 0.000 0.235 42 R C 2.433 178.676 176.300 -0.096 0.000 1.131 42 R CA 1.000 57.029 56.100 -0.118 0.000 0.960 42 R CB -0.147 30.070 30.300 -0.140 0.000 0.856 42 R HN 0.311 nan 8.270 nan 0.000 0.436 43 I N -0.061 120.444 120.570 -0.109 0.000 2.264 43 I HA -0.306 3.860 4.170 -0.006 0.000 0.248 43 I C 2.675 178.746 176.117 -0.077 0.000 1.111 43 I CA 1.266 62.509 61.300 -0.096 0.000 1.382 43 I CB -0.249 37.682 38.000 -0.115 0.000 1.060 43 I HN 0.220 nan 8.210 nan 0.000 0.418 44 R N 0.933 121.393 120.500 -0.068 0.000 2.057 44 R HA -0.188 4.148 4.340 -0.006 0.000 0.229 44 R C 2.212 178.486 176.300 -0.044 0.000 1.136 44 R CA 1.534 57.604 56.100 -0.050 0.000 0.952 44 R CB -0.063 30.215 30.300 -0.037 0.000 0.848 44 R HN 0.080 nan 8.270 nan 0.000 0.430 45 E N 0.193 120.365 120.200 -0.047 0.000 2.208 45 E HA -0.115 4.231 4.350 -0.006 0.000 0.193 45 E C 0.734 177.313 176.600 -0.035 0.000 0.988 45 E CA 1.206 57.583 56.400 -0.039 0.000 0.828 45 E CB 0.354 30.029 29.700 -0.042 0.000 0.763 45 E HN 0.442 nan 8.360 nan 0.000 0.478 46 E N -0.095 120.081 120.200 -0.040 0.000 2.498 46 E HA 0.077 4.423 4.350 -0.006 0.000 0.203 46 E C -0.661 175.920 176.600 -0.031 0.000 1.013 46 E CA 0.018 56.399 56.400 -0.032 0.000 0.927 46 E CB 0.476 30.157 29.700 -0.032 0.000 1.012 46 E HN 0.191 nan 8.360 nan 0.000 0.482 47 E N 1.342 121.520 120.200 -0.037 0.000 2.252 47 E HA -0.215 4.131 4.350 -0.006 0.000 0.218 47 E C -0.494 176.082 176.600 -0.040 0.000 1.253 47 E CA 0.165 56.542 56.400 -0.038 0.000 0.705 47 E CB -1.559 28.125 29.700 -0.026 0.000 1.172 47 E HN 0.361 nan 8.360 nan 0.000 0.369 48 L N 0.217 121.409 121.223 -0.052 0.000 2.418 48 L HA 0.223 4.559 4.340 -0.006 0.000 0.265 48 L C 0.997 177.821 176.870 -0.077 0.000 1.143 48 L CA -0.127 54.683 54.840 -0.049 0.000 0.809 48 L CB 0.829 42.858 42.059 -0.049 0.000 1.124 48 L HN -0.029 nan 8.230 nan 0.000 0.456 49 T N 2.371 116.895 114.554 -0.050 0.000 3.016 49 T HA 0.434 4.780 4.350 -0.006 0.000 0.335 49 T C -0.218 174.449 174.700 -0.055 0.000 1.176 49 T CA -0.236 61.823 62.100 -0.069 0.000 0.987 49 T CB 0.288 69.177 68.868 0.035 0.000 1.073 49 T HN 0.213 nan 8.240 nan 0.000 0.547 50 V N 4.062 123.854 119.914 -0.203 0.000 2.709 50 V HA 0.605 4.721 4.120 -0.006 0.000 0.308 50 V C -0.868 175.037 176.094 -0.315 0.000 1.062 50 V CA -1.008 61.230 62.300 -0.103 0.000 0.901 50 V CB 1.872 33.664 31.823 -0.051 0.000 1.003 50 V HN 0.690 nan 8.190 nan 0.000 0.425 51 F N 1.493 121.416 119.950 -0.045 0.000 2.523 51 F HA 0.864 5.387 4.527 -0.006 0.000 0.329 51 F C 0.843 176.629 175.800 -0.023 0.000 1.061 51 F CA -0.495 57.464 58.000 -0.069 0.000 0.967 51 F CB 2.134 41.027 39.000 -0.178 0.000 1.218 51 F HN 0.585 nan 8.300 nan 0.000 0.480 52 G N 0.946 109.849 108.800 0.172 0.000 2.498 52 G HA2 0.744 4.700 3.960 -0.006 0.000 0.312 52 G HA3 0.744 4.700 3.960 -0.006 0.000 0.312 52 G C -1.605 173.368 174.900 0.123 0.000 1.230 52 G CA -0.671 44.514 45.100 0.141 0.000 0.968 52 G HN 0.539 nan 8.290 nan 0.000 0.481 53 I N 2.406 123.043 120.570 0.112 0.000 2.447 53 I HA 0.324 4.490 4.170 -0.006 0.000 0.287 53 I C -2.229 173.932 176.117 0.073 0.000 1.023 53 I CA -2.208 59.142 61.300 0.084 0.000 1.083 53 I CB 3.211 41.256 38.000 0.074 0.000 1.245 53 I HN 0.258 nan 8.210 nan 0.000 0.434 54 P HA 0.184 nan 4.420 nan 0.000 0.281 54 P C 0.312 177.608 177.300 -0.008 0.000 1.249 54 P CA -0.282 62.840 63.100 0.036 0.000 0.810 54 P CB 1.293 33.008 31.700 0.025 0.000 1.008 55 T N -2.524 112.025 114.554 -0.008 0.000 3.069 55 T HA 0.249 4.596 4.350 -0.006 0.000 0.252 55 T C 0.562 175.210 174.700 -0.086 0.000 1.053 55 T CA -0.014 62.061 62.100 -0.042 0.000 0.964 55 T CB -0.486 68.375 68.868 -0.012 0.000 1.005 55 T HN 0.635 nan 8.240 nan 0.000 0.532 56 S N -0.936 114.703 115.700 -0.102 0.000 2.595 56 S HA 0.529 4.995 4.470 -0.006 0.000 0.270 56 S C -0.264 174.253 174.600 -0.138 0.000 1.145 56 S CA -0.908 57.203 58.200 -0.148 0.000 0.825 56 S CB 0.008 63.192 63.200 -0.026 0.000 1.107 56 S HN -0.124 nan 8.310 nan 0.000 0.461 57 F N 1.347 121.310 119.950 0.022 0.000 2.216 57 F HA 0.071 4.593 4.527 -0.007 0.000 0.300 57 F C 2.611 178.428 175.800 0.029 0.000 1.085 57 F CA 1.575 59.588 58.000 0.023 0.000 1.326 57 F CB -0.482 38.527 39.000 0.015 0.000 1.027 57 F HN 0.943 nan 8.300 nan 0.000 0.497 58 E N 0.630 120.949 120.200 0.197 0.000 2.038 58 E HA -0.252 4.095 4.350 -0.006 0.000 0.195 58 E C 2.377 179.049 176.600 0.120 0.000 1.000 58 E CA 1.397 57.878 56.400 0.135 0.000 0.803 58 E CB -0.268 29.496 29.700 0.106 0.000 0.750 58 E HN 0.272 nan 8.360 nan 0.000 0.448 59 A N 1.265 124.146 122.820 0.102 0.000 1.933 59 A HA -0.224 4.093 4.320 -0.006 0.000 0.218 59 A C 2.150 179.799 177.584 0.107 0.000 1.175 59 A CA 1.821 53.919 52.037 0.103 0.000 0.628 59 A CB -0.567 18.484 19.000 0.084 0.000 0.814 59 A HN 0.296 nan 8.150 nan 0.000 0.444 60 K N -0.824 119.642 120.400 0.110 0.000 2.026 60 K HA -0.108 4.208 4.320 -0.006 0.000 0.208 60 K C 2.093 178.757 176.600 0.107 0.000 1.048 60 K CA 1.736 58.095 56.287 0.119 0.000 0.929 60 K CB -0.263 32.339 32.500 0.171 0.000 0.713 60 K HN 0.492 nan 8.250 nan 0.000 0.439 61 M N 0.656 120.323 119.600 0.111 0.000 2.117 61 M HA -0.171 4.305 4.480 -0.006 0.000 0.262 61 M C 2.141 178.463 176.300 0.038 0.000 1.065 61 M CA 1.485 56.824 55.300 0.065 0.000 1.114 61 M CB -0.212 32.425 32.600 0.061 0.000 1.361 61 M HN 0.172 nan 8.290 nan 0.000 0.408 62 L N -0.406 120.864 121.223 0.079 0.000 2.056 62 L HA -0.145 4.191 4.340 -0.006 0.000 0.207 62 L C 2.841 179.798 176.870 0.145 0.000 1.078 62 L CA 1.024 55.935 54.840 0.118 0.000 0.749 62 L CB -0.883 41.297 42.059 0.202 0.000 0.901 62 L HN 0.293 nan 8.230 nan 0.000 0.433 63 A N -0.273 122.620 122.820 0.123 0.000 1.908 63 A HA -0.298 4.018 4.320 -0.006 0.000 0.218 63 A C 2.251 179.866 177.584 0.051 0.000 1.181 63 A CA 2.162 54.260 52.037 0.102 0.000 0.627 63 A CB -0.512 18.541 19.000 0.088 0.000 0.818 63 A HN 0.366 nan 8.150 nan 0.000 0.445 64 M N -0.137 119.478 119.600 0.024 0.000 2.086 64 M HA -0.188 4.288 4.480 -0.006 0.000 0.261 64 M C 2.203 178.459 176.300 -0.073 0.000 1.067 64 M CA 2.394 57.687 55.300 -0.011 0.000 1.116 64 M CB -0.863 31.733 32.600 -0.006 0.000 1.348 64 M HN 0.598 nan 8.290 nan 0.000 0.407 65 Q N -1.236 118.473 119.800 -0.151 0.000 2.135 65 Q HA -0.208 4.128 4.340 -0.006 0.000 0.204 65 Q C 0.624 176.348 176.000 -0.459 0.000 0.981 65 Q CA 1.797 57.386 55.803 -0.358 0.000 0.856 65 Q CB -0.172 28.242 28.738 -0.539 0.000 0.902 65 Q HN 0.670 nan 8.270 nan 0.000 0.425 66 Y N 0.571 120.853 120.300 -0.030 0.000 2.571 66 Y HA 0.252 4.798 4.550 -0.007 0.000 0.275 66 Y C -0.428 175.437 175.900 -0.059 0.000 1.179 66 Y CA 0.018 58.088 58.100 -0.050 0.000 1.242 66 Y CB 0.390 38.810 38.460 -0.066 0.000 1.126 66 Y HN 0.146 nan 8.280 nan 0.000 0.524 67 E N 0.251 120.470 120.200 0.031 0.000 2.416 67 E HA -0.230 4.116 4.350 -0.006 0.000 0.249 67 E C -0.687 175.898 176.600 -0.025 0.000 1.124 67 E CA 0.291 56.688 56.400 -0.006 0.000 0.732 67 E CB -1.767 27.924 29.700 -0.016 0.000 1.286 67 E HN 0.465 nan 8.360 nan 0.000 0.394 68 I N 1.185 121.750 120.570 -0.010 0.000 2.304 68 I HA 0.239 4.405 4.170 -0.006 0.000 0.291 68 I C -2.036 174.054 176.117 -0.044 0.000 1.018 68 I CA -2.260 59.012 61.300 -0.047 0.000 1.260 68 I CB 0.733 38.728 38.000 -0.008 0.000 1.390 68 I HN -0.195 nan 8.210 nan 0.000 0.475 69 P HA 0.172 nan 4.420 nan 0.000 0.267 69 P C -0.836 176.539 177.300 0.126 0.000 1.209 69 P CA 0.035 63.115 63.100 -0.034 0.000 0.763 69 P CB 0.438 31.983 31.700 -0.258 0.000 0.816 70 L N 3.943 125.259 121.223 0.154 0.000 2.295 70 L HA 0.532 4.868 4.340 -0.006 0.000 0.285 70 L C 0.783 177.743 176.870 0.149 0.000 1.035 70 L CA -0.889 54.041 54.840 0.149 0.000 0.806 70 L CB 1.388 43.509 42.059 0.104 0.000 1.214 70 L HN 0.214 nan 8.230 nan 0.000 0.426 71 V N -0.249 119.728 119.914 0.105 0.000 3.240 71 V HA 0.702 4.818 4.120 -0.006 0.000 0.306 71 V C -0.069 176.083 176.094 0.096 0.000 1.227 71 V CA -0.581 61.750 62.300 0.052 0.000 1.047 71 V CB 1.900 33.607 31.823 -0.194 0.000 1.203 71 V HN 0.666 nan 8.190 nan 0.000 0.471 72 T N 0.992 115.640 114.554 0.156 0.000 2.856 72 T HA 0.477 4.824 4.350 -0.006 0.000 0.283 72 T C 0.476 175.261 174.700 0.140 0.000 1.008 72 T CA -0.130 62.042 62.100 0.120 0.000 0.997 72 T CB 1.599 70.522 68.868 0.092 0.000 0.992 72 T HN 0.749 nan 8.240 nan 0.000 0.454 73 L N 2.127 123.398 121.223 0.080 0.000 2.191 73 L HA -0.017 4.320 4.340 -0.006 0.000 0.212 73 L C 1.760 178.652 176.870 0.036 0.000 1.103 73 L CA 1.847 56.725 54.840 0.064 0.000 0.769 73 L CB -0.347 41.728 42.059 0.026 0.000 0.908 73 L HN 0.595 nan 8.230 nan 0.000 0.438 74 D N -0.446 119.967 120.400 0.021 0.000 2.309 74 D HA -0.163 4.473 4.640 -0.006 0.000 0.212 74 D C 1.826 178.102 176.300 -0.041 0.000 0.968 74 D CA 1.009 55.004 54.000 -0.008 0.000 0.882 74 D CB 0.282 41.078 40.800 -0.007 0.000 0.918 74 D HN 0.576 nan 8.370 nan 0.000 0.503 75 E N -1.576 118.598 120.200 -0.044 0.000 2.399 75 E HA 0.048 4.394 4.350 -0.006 0.000 0.205 75 E C -0.298 176.057 176.600 -0.407 0.000 0.906 75 E CA 0.047 56.315 56.400 -0.220 0.000 0.998 75 E CB 0.911 30.461 29.700 -0.250 0.000 1.002 75 E HN 0.180 nan 8.360 nan 0.000 0.501 76 Y N 0.647 120.929 120.300 -0.030 0.000 2.477 76 Y HA 0.243 4.789 4.550 -0.006 0.000 0.347 76 Y C -0.093 175.802 175.900 -0.009 0.000 0.981 76 Y CA -1.252 56.832 58.100 -0.027 0.000 1.033 76 Y CB 1.425 39.864 38.460 -0.036 0.000 1.245 76 Y HN -0.201 nan 8.280 nan 0.000 0.455 77 D N 1.249 121.736 120.400 0.145 0.000 2.344 77 D HA 0.278 4.914 4.640 -0.006 0.000 0.244 77 D C -0.684 175.685 176.300 0.116 0.000 1.134 77 D CA -0.009 54.050 54.000 0.098 0.000 0.930 77 D CB 1.950 42.787 40.800 0.062 0.000 1.175 77 D HN 0.159 nan 8.370 nan 0.000 0.437 78 V N 2.689 122.651 119.914 0.080 0.000 2.407 78 V HA 0.035 4.151 4.120 -0.006 0.000 0.278 78 V C 1.152 177.284 176.094 0.063 0.000 1.037 78 V CA -0.412 61.933 62.300 0.075 0.000 0.900 78 V CB 1.598 33.454 31.823 0.054 0.000 0.983 78 V HN 0.449 nan 8.190 nan 0.000 0.459 79 D N 3.787 124.232 120.400 0.075 0.000 2.077 79 D HA 0.057 4.693 4.640 -0.006 0.000 0.196 79 D C 0.390 176.707 176.300 0.030 0.000 0.986 79 D CA 1.718 55.755 54.000 0.063 0.000 0.829 79 D CB 0.475 41.327 40.800 0.085 0.000 0.983 79 D HN 0.408 nan 8.370 nan 0.000 0.453 80 I N 0.287 120.873 120.570 0.025 0.000 2.534 80 I HA 0.376 4.542 4.170 -0.006 0.000 0.288 80 I C -0.774 175.268 176.117 -0.124 0.000 1.077 80 I CA -0.900 60.330 61.300 -0.115 0.000 1.051 80 I CB 2.348 40.217 38.000 -0.218 0.000 1.234 80 I HN -0.187 nan 8.210 nan 0.000 0.425 81 A N 6.373 129.095 122.820 -0.163 0.000 2.276 81 A HA 0.811 5.128 4.320 -0.006 0.000 0.316 81 A C -1.133 176.317 177.584 -0.222 0.000 1.229 81 A CA -0.191 51.802 52.037 -0.073 0.000 0.851 81 A CB 0.257 19.240 19.000 -0.027 0.000 1.165 81 A HN 0.533 nan 8.150 nan 0.000 0.513 82 F N 1.653 121.567 119.950 -0.060 0.000 2.458 82 F HA 0.581 5.105 4.527 -0.006 0.000 0.336 82 F C 0.271 176.018 175.800 -0.089 0.000 1.114 82 F CA -0.067 57.796 58.000 -0.228 0.000 0.987 82 F CB 2.036 40.505 39.000 -0.884 0.000 1.130 82 F HN 0.578 nan 8.300 nan 0.000 0.458 83 D N 0.636 121.137 120.400 0.168 0.000 2.599 83 D HA 0.451 5.087 4.640 -0.006 0.000 0.252 83 D C -0.306 176.038 176.300 0.073 0.000 1.232 83 D CA -0.345 53.741 54.000 0.144 0.000 0.819 83 D CB 2.284 43.214 40.800 0.216 0.000 1.401 83 D HN 0.645 nan 8.370 nan 0.000 0.429 84 G N -0.503 108.313 108.800 0.026 0.000 2.537 84 G HA2 0.732 4.689 3.960 -0.006 0.000 0.297 84 G HA3 0.732 4.689 3.960 -0.006 0.000 0.297 84 G C -1.037 173.815 174.900 -0.081 0.000 1.310 84 G CA 0.016 45.101 45.100 -0.025 0.000 1.027 84 G HN 0.574 nan 8.290 nan 0.000 0.505 85 A N -1.249 121.502 122.820 -0.115 0.000 2.594 85 A HA 0.597 4.913 4.320 -0.006 0.000 0.295 85 A C 0.178 177.631 177.584 -0.218 0.000 1.071 85 A CA -0.436 51.493 52.037 -0.180 0.000 0.685 85 A CB 1.272 20.168 19.000 -0.173 0.000 1.285 85 A HN 0.432 nan 8.150 nan 0.000 0.405 86 D N 0.460 120.656 120.400 -0.340 0.000 2.194 86 D HA 0.044 4.680 4.640 -0.006 0.000 0.204 86 D C -0.014 175.983 176.300 -0.506 0.000 0.964 86 D CA 1.404 55.054 54.000 -0.583 0.000 0.846 86 D CB 0.521 40.587 40.800 -1.223 0.000 0.962 86 D HN 0.681 nan 8.370 nan 0.000 0.490 87 E N -0.171 119.818 120.200 -0.351 0.000 2.343 87 E HA 0.425 4.772 4.350 -0.006 0.000 0.278 87 E C -1.328 175.212 176.600 -0.100 0.000 0.910 87 E CA -0.542 55.746 56.400 -0.186 0.000 0.757 87 E CB 3.463 33.089 29.700 -0.123 0.000 1.218 87 E HN -0.269 nan 8.360 nan 0.000 0.435 88 V N 1.970 121.847 119.914 -0.061 0.000 2.407 88 V HA 0.196 4.312 4.120 -0.006 0.000 0.291 88 V C -0.198 175.890 176.094 -0.011 0.000 1.018 88 V CA -0.745 61.536 62.300 -0.032 0.000 0.842 88 V CB 1.533 33.322 31.823 -0.057 0.000 0.996 88 V HN 0.655 nan 8.190 nan 0.000 0.426 89 E N 3.154 123.367 120.200 0.021 0.000 2.290 89 E HA 0.141 4.487 4.350 -0.006 0.000 0.277 89 E C 0.775 177.348 176.600 -0.045 0.000 1.035 89 E CA -0.114 56.292 56.400 0.009 0.000 0.873 89 E CB 0.939 30.670 29.700 0.052 0.000 1.029 89 E HN 0.716 nan 8.360 nan 0.000 0.419 90 E N 1.736 121.910 120.200 -0.042 0.000 2.085 90 E HA -0.220 4.126 4.350 -0.006 0.000 0.194 90 E C 1.704 178.253 176.600 -0.086 0.000 0.994 90 E CA 2.149 58.515 56.400 -0.057 0.000 0.801 90 E CB 0.094 29.771 29.700 -0.039 0.000 0.743 90 E HN 0.734 nan 8.360 nan 0.000 0.453 91 T N -2.123 112.371 114.554 -0.101 0.000 3.014 91 T HA -0.045 4.302 4.350 -0.006 0.000 0.263 91 T C 2.018 176.592 174.700 -0.209 0.000 1.078 91 T CA 1.272 63.297 62.100 -0.125 0.000 1.135 91 T CB -0.112 68.697 68.868 -0.099 0.000 0.895 91 T HN 0.212 nan 8.240 nan 0.000 0.480 92 T N -0.247 114.115 114.554 -0.320 0.000 2.990 92 T HA 0.366 4.713 4.350 -0.006 0.000 0.249 92 T C 1.193 175.575 174.700 -0.529 0.000 1.039 92 T CA -0.044 61.674 62.100 -0.636 0.000 1.036 92 T CB -0.503 67.610 68.868 -1.257 0.000 0.994 92 T HN 0.361 nan 8.240 nan 0.000 0.489 93 L N 0.264 121.325 121.223 -0.269 0.000 4.367 93 L HA -0.146 4.190 4.340 -0.006 0.000 0.424 93 L C -0.495 176.406 176.870 0.051 0.000 1.152 93 L CA -0.175 54.597 54.840 -0.114 0.000 0.974 93 L CB -2.376 39.621 42.059 -0.104 0.000 2.012 93 L HN 0.253 nan 8.230 nan 0.000 0.922 94 F N 1.324 121.286 119.950 0.019 0.000 2.496 94 F HA 0.438 4.962 4.527 -0.005 0.000 0.344 94 F C 0.943 176.773 175.800 0.051 0.000 1.155 94 F CA -0.307 57.730 58.000 0.062 0.000 1.302 94 F CB 0.333 39.373 39.000 0.068 0.000 1.159 94 F HN -0.138 nan 8.300 nan 0.000 0.595 95 L N 2.927 124.328 121.223 0.297 0.000 2.323 95 L HA 0.614 4.950 4.340 -0.006 0.000 0.265 95 L C -0.656 176.288 176.870 0.124 0.000 1.012 95 L CA -0.864 54.057 54.840 0.134 0.000 0.820 95 L CB 2.234 44.321 42.059 0.046 0.000 1.334 95 L HN 0.342 nan 8.230 nan 0.000 0.427 96 I N 1.372 121.948 120.570 0.011 0.000 2.404 96 I HA 0.421 4.587 4.170 -0.006 0.000 0.293 96 I C -0.349 175.682 176.117 -0.144 0.000 0.992 96 I CA -0.435 60.864 61.300 -0.002 0.000 1.149 96 I CB 1.790 39.815 38.000 0.042 0.000 1.315 96 I HN 0.581 nan 8.210 nan 0.000 0.446 97 K N 2.816 123.151 120.400 -0.108 0.000 2.433 97 K HA 0.725 5.041 4.320 -0.006 0.000 0.252 97 K C 0.302 176.906 176.600 0.007 0.000 1.015 97 K CA -0.570 55.616 56.287 -0.169 0.000 0.860 97 K CB 2.057 34.264 32.500 -0.488 0.000 1.359 97 K HN 0.779 nan 8.250 nan 0.000 0.452 98 G N -0.193 108.646 108.800 0.066 0.000 2.163 98 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.213 98 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.213 98 G C 0.851 175.858 174.900 0.178 0.000 0.991 98 G CA 0.182 45.393 45.100 0.185 0.000 0.653 98 G HN 0.793 nan 8.290 nan 0.000 0.518 99 G N 0.737 109.659 108.800 0.203 0.000 2.469 99 G HA2 0.128 4.084 3.960 -0.006 0.000 0.220 99 G HA3 0.128 4.084 3.960 -0.006 0.000 0.220 99 G C 1.591 176.589 174.900 0.163 0.000 1.136 99 G CA 1.616 46.886 45.100 0.284 0.000 0.759 99 G HN 1.573 nan 8.290 nan 0.000 0.562 100 G N -0.776 108.099 108.800 0.125 0.000 3.181 100 G HA2 0.403 4.359 3.960 -0.006 0.000 0.219 100 G HA3 0.403 4.359 3.960 -0.006 0.000 0.219 100 G C 1.195 176.159 174.900 0.106 0.000 1.182 100 G CA 0.475 45.635 45.100 0.100 0.000 0.791 100 G HN 1.429 nan 8.290 nan 0.000 0.537 101 G N -1.400 107.489 108.800 0.148 0.000 2.159 101 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.256 101 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.256 101 G C 0.666 175.625 174.900 0.099 0.000 0.977 101 G CA 0.394 45.586 45.100 0.152 0.000 0.652 101 G HN 0.587 nan 8.290 nan 0.000 0.531 102 C N 1.719 121.077 119.300 0.097 0.000 2.863 102 C HA 0.358 4.814 4.460 -0.006 0.000 0.284 102 C C 2.075 177.049 174.990 -0.026 0.000 1.426 102 C CA 0.058 59.069 59.018 -0.011 0.000 1.782 102 C CB -1.381 26.363 27.740 0.007 0.000 2.554 102 C HN 0.692 nan 8.230 nan 0.000 0.566 103 H N 0.020 119.124 119.070 0.058 0.000 2.422 103 H HA -0.097 4.454 4.556 -0.007 0.000 0.298 103 H C 1.525 176.906 175.328 0.087 0.000 1.098 103 H CA 1.830 57.959 56.048 0.134 0.000 1.315 103 H CB -0.985 28.892 29.762 0.192 0.000 1.382 103 H HN 0.316 nan 8.280 nan 0.000 0.523 104 T N 1.845 116.144 114.554 -0.424 0.000 2.643 104 T HA -0.143 4.203 4.350 -0.006 0.000 0.264 104 T C 2.141 176.737 174.700 -0.173 0.000 1.045 104 T CA 1.564 63.498 62.100 -0.278 0.000 1.155 104 T CB -0.119 68.560 68.868 -0.315 0.000 0.863 104 T HN 0.339 nan 8.240 nan 0.000 0.420 105 Q N 0.912 120.616 119.800 -0.160 0.000 2.124 105 Q HA -0.117 4.220 4.340 -0.006 0.000 0.202 105 Q C 2.293 178.239 176.000 -0.089 0.000 0.977 105 Q CA 1.309 57.035 55.803 -0.128 0.000 0.850 105 Q CB -0.347 28.304 28.738 -0.146 0.000 0.901 105 Q HN 0.661 nan 8.270 nan 0.000 0.429 106 E N 0.805 120.983 120.200 -0.036 0.000 2.070 106 E HA -0.207 4.140 4.350 -0.006 0.000 0.197 106 E C 2.024 178.633 176.600 0.015 0.000 1.004 106 E CA 1.246 57.661 56.400 0.025 0.000 0.805 106 E CB -0.049 29.720 29.700 0.114 0.000 0.744 106 E HN 0.197 nan 8.360 nan 0.000 0.451 107 K N 0.662 121.046 120.400 -0.026 0.000 2.057 107 K HA -0.128 4.188 4.320 -0.006 0.000 0.206 107 K C 2.099 178.469 176.600 -0.383 0.000 1.050 107 K CA 0.913 56.922 56.287 -0.464 0.000 0.935 107 K CB -0.052 31.879 32.500 -0.948 0.000 0.715 107 K HN 0.060 nan 8.250 nan 0.000 0.439 108 I N 0.484 120.912 120.570 -0.237 0.000 2.151 108 I HA -0.319 3.848 4.170 -0.006 0.000 0.243 108 I C 2.143 178.195 176.117 -0.108 0.000 1.080 108 I CA 1.161 62.368 61.300 -0.154 0.000 1.339 108 I CB -0.177 37.751 38.000 -0.119 0.000 1.039 108 I HN 0.010 nan 8.210 nan 0.000 0.409 109 V N 0.437 120.286 119.914 -0.109 0.000 2.283 109 V HA -0.239 3.877 4.120 -0.006 0.000 0.243 109 V C 2.020 178.033 176.094 -0.136 0.000 1.039 109 V CA 1.940 64.188 62.300 -0.087 0.000 1.016 109 V CB -0.588 31.195 31.823 -0.066 0.000 0.650 109 V HN 0.366 nan 8.190 nan 0.000 0.449 110 D N -0.963 119.284 120.400 -0.256 0.000 2.123 110 D HA -0.133 4.503 4.640 -0.006 0.000 0.200 110 D C 2.089 178.213 176.300 -0.293 0.000 0.976 110 D CA 1.234 54.880 54.000 -0.591 0.000 0.831 110 D CB -0.277 39.772 40.800 -1.251 0.000 0.974 110 D HN 0.402 nan 8.370 nan 0.000 0.469 111 Y N 1.221 121.342 120.300 -0.299 0.000 2.352 111 Y HA -0.005 4.541 4.550 -0.007 0.000 0.292 111 Y C 1.954 177.807 175.900 -0.080 0.000 1.136 111 Y CA 0.470 58.486 58.100 -0.139 0.000 1.227 111 Y CB -0.339 38.032 38.460 -0.149 0.000 0.991 111 Y HN 0.029 nan 8.280 nan 0.000 0.545 112 N N -0.199 118.539 118.700 0.063 0.000 2.353 112 N HA 0.110 4.847 4.740 -0.006 0.000 0.185 112 N C 0.492 176.015 175.510 0.021 0.000 1.098 112 N CA 0.361 53.430 53.050 0.031 0.000 0.872 112 N CB 0.169 38.664 38.487 0.012 0.000 0.970 112 N HN 0.066 nan 8.380 nan 0.000 0.467 113 A N 1.062 123.891 122.820 0.015 0.000 2.407 113 A HA 0.087 4.403 4.320 -0.006 0.000 0.248 113 A C 1.342 178.947 177.584 0.035 0.000 1.082 113 A CA -0.289 51.761 52.037 0.021 0.000 0.785 113 A CB 0.274 19.280 19.000 0.010 0.000 1.020 113 A HN 0.164 nan 8.150 nan 0.000 0.489 114 N N 0.372 119.089 118.700 0.029 0.000 2.104 114 N HA -0.135 4.601 4.740 -0.006 0.000 0.190 114 N C 0.415 175.938 175.510 0.023 0.000 1.024 114 N CA 2.057 55.122 53.050 0.025 0.000 0.853 114 N CB 0.135 38.636 38.487 0.024 0.000 1.008 114 N HN 0.780 nan 8.380 nan 0.000 0.424 115 E N -1.041 119.167 120.200 0.012 0.000 2.246 115 E HA 0.160 4.506 4.350 -0.006 0.000 0.266 115 E C -1.728 174.887 176.600 0.024 0.000 0.880 115 E CA -0.681 55.718 56.400 -0.002 0.000 0.762 115 E CB 0.722 30.389 29.700 -0.055 0.000 1.180 115 E HN 0.051 nan 8.360 nan 0.000 0.416 116 F N 5.759 125.637 119.950 -0.121 0.000 2.375 116 F HA 0.425 4.949 4.527 -0.006 0.000 0.361 116 F C -1.545 174.160 175.800 -0.159 0.000 1.117 116 F CA -1.082 56.845 58.000 -0.122 0.000 1.037 116 F CB 0.932 39.934 39.000 0.002 0.000 1.192 116 F HN 0.130 nan 8.300 nan 0.000 0.452 117 V N 7.207 126.989 119.914 -0.219 0.000 2.409 117 V HA 0.409 4.526 4.120 -0.006 0.000 0.291 117 V C -0.356 175.542 176.094 -0.327 0.000 1.020 117 V CA -0.876 61.199 62.300 -0.375 0.000 0.848 117 V CB 1.399 32.946 31.823 -0.460 0.000 0.990 117 V HN 0.544 nan 8.190 nan 0.000 0.430 118 V N 6.603 126.274 119.914 -0.405 0.000 2.509 118 V HA 0.457 4.573 4.120 -0.006 0.000 0.284 118 V C -0.072 175.950 176.094 -0.121 0.000 1.047 118 V CA -0.456 61.680 62.300 -0.273 0.000 0.952 118 V CB 1.628 33.245 31.823 -0.343 0.000 0.988 118 V HN 0.626 nan 8.190 nan 0.000 0.469 119 L N 6.305 127.495 121.223 -0.055 0.000 2.319 119 L HA 0.795 5.131 4.340 -0.006 0.000 0.281 119 L C -0.535 176.316 176.870 -0.032 0.000 1.005 119 L CA -0.644 54.182 54.840 -0.023 0.000 0.828 119 L CB 1.605 43.668 42.059 0.006 0.000 1.227 119 L HN 0.586 nan 8.230 nan 0.000 0.415 120 V N -0.711 119.182 119.914 -0.035 0.000 3.114 120 V HA 0.609 4.725 4.120 -0.006 0.000 0.308 120 V C -0.904 175.175 176.094 -0.026 0.000 1.168 120 V CA -1.034 61.243 62.300 -0.038 0.000 1.015 120 V CB 2.137 33.925 31.823 -0.058 0.000 1.050 120 V HN 0.785 nan 8.190 nan 0.000 0.433 121 D N -0.008 120.379 120.400 -0.022 0.000 2.387 121 D HA 0.262 4.898 4.640 -0.006 0.000 0.251 121 D C 0.825 177.112 176.300 -0.021 0.000 1.141 121 D CA -0.113 53.877 54.000 -0.016 0.000 0.987 121 D CB 1.349 42.143 40.800 -0.010 0.000 1.116 121 D HN 0.803 nan 8.370 nan 0.000 0.491 122 E N -0.322 119.868 120.200 -0.016 0.000 2.209 122 E HA -0.239 4.107 4.350 -0.006 0.000 0.196 122 E C 1.625 178.215 176.600 -0.016 0.000 0.993 122 E CA 1.233 57.623 56.400 -0.017 0.000 0.819 122 E CB -0.037 29.655 29.700 -0.012 0.000 0.745 122 E HN 0.563 nan 8.360 nan 0.000 0.477 123 S N 0.108 115.800 115.700 -0.013 0.000 2.469 123 S HA -0.095 4.371 4.470 -0.006 0.000 0.238 123 S C 1.555 176.144 174.600 -0.018 0.000 0.998 123 S CA 0.573 58.767 58.200 -0.009 0.000 0.957 123 S CB -0.032 63.166 63.200 -0.002 0.000 0.764 123 S HN 0.098 nan 8.310 nan 0.000 0.514 124 K N 1.007 121.387 120.400 -0.034 0.000 2.366 124 K HA 0.292 4.608 4.320 -0.006 0.000 0.198 124 K C 0.530 177.100 176.600 -0.049 0.000 1.044 124 K CA -0.015 56.237 56.287 -0.057 0.000 0.973 124 K CB -0.591 31.862 32.500 -0.079 0.000 0.767 124 K HN 0.467 nan 8.250 nan 0.000 0.475 125 L N 2.141 123.344 121.223 -0.034 0.000 2.410 125 L HA 0.061 4.397 4.340 -0.006 0.000 0.273 125 L C 0.270 177.132 176.870 -0.013 0.000 1.152 125 L CA -0.497 54.327 54.840 -0.027 0.000 0.855 125 L CB 0.682 42.726 42.059 -0.026 0.000 1.129 125 L HN -0.158 nan 8.230 nan 0.000 0.463 126 V N 0.549 120.460 119.914 -0.006 0.000 2.914 126 V HA 0.424 4.540 4.120 -0.006 0.000 0.314 126 V C 0.407 176.508 176.094 0.012 0.000 1.084 126 V CA -0.911 61.396 62.300 0.012 0.000 0.963 126 V CB 2.019 33.861 31.823 0.031 0.000 1.025 126 V HN 0.686 nan 8.190 nan 0.000 0.432 127 K N 0.582 120.993 120.400 0.018 0.000 2.076 127 K HA 0.114 4.430 4.320 -0.006 0.000 0.204 127 K C 0.414 177.030 176.600 0.026 0.000 1.051 127 K CA 1.151 57.447 56.287 0.014 0.000 0.949 127 K CB 0.061 32.570 32.500 0.015 0.000 0.726 127 K HN 0.644 nan 8.250 nan 0.000 0.443 128 K N 1.237 121.664 120.400 0.044 0.000 2.463 128 K HA 0.202 4.519 4.320 -0.006 0.000 0.255 128 K C -1.378 175.275 176.600 0.087 0.000 0.942 128 K CA -0.611 55.714 56.287 0.063 0.000 0.814 128 K CB 1.163 33.699 32.500 0.060 0.000 1.122 128 K HN -0.152 nan 8.250 nan 0.000 0.425 129 L N 4.105 125.393 121.223 0.109 0.000 2.499 129 L HA 0.299 4.635 4.340 -0.006 0.000 0.273 129 L C 1.237 178.189 176.870 0.136 0.000 1.195 129 L CA 2.191 57.108 54.840 0.129 0.000 0.882 129 L CB 0.459 42.620 42.059 0.170 0.000 1.133 129 L HN 0.961 nan 8.230 nan 0.000 0.483 130 G N 2.772 111.668 108.800 0.160 0.000 2.184 130 G HA2 -0.373 3.583 3.960 -0.006 0.000 0.264 130 G HA3 -0.373 3.583 3.960 -0.006 0.000 0.264 130 G C 0.974 175.998 174.900 0.208 0.000 0.975 130 G CA 0.749 45.962 45.100 0.189 0.000 0.642 130 G HN 0.725 nan 8.290 nan 0.000 0.536 131 E N 0.533 120.833 120.200 0.166 0.000 2.077 131 E HA 0.014 4.360 4.350 -0.006 0.000 0.193 131 E C 2.130 178.833 176.600 0.172 0.000 0.989 131 E CA 1.917 58.401 56.400 0.139 0.000 0.800 131 E CB -0.156 29.601 29.700 0.095 0.000 0.746 131 E HN 0.607 nan 8.360 nan 0.000 0.452 132 K N -1.652 118.881 120.400 0.221 0.000 2.438 132 K HA 0.192 4.508 4.320 -0.006 0.000 0.206 132 K C -0.735 176.109 176.600 0.407 0.000 1.081 132 K CA -0.308 56.130 56.287 0.252 0.000 1.053 132 K CB 0.939 33.544 32.500 0.175 0.000 0.908 132 K HN -0.011 nan 8.250 nan 0.000 0.556 133 F N 2.589 122.677 119.950 0.231 0.000 2.561 133 F HA 0.370 4.893 4.527 -0.006 0.000 0.313 133 F C -2.686 173.057 175.800 -0.095 0.000 1.126 133 F CA -2.398 55.666 58.000 0.106 0.000 0.918 133 F CB 1.859 40.880 39.000 0.036 0.000 1.199 133 F HN -0.178 nan 8.300 nan 0.000 0.444 134 P HA 0.321 nan 4.420 nan 0.000 0.276 134 P C -0.634 176.445 177.300 -0.367 0.000 1.244 134 P CA -0.156 62.372 63.100 -0.953 0.000 0.801 134 P CB 1.503 32.263 31.700 -1.567 0.000 1.006 135 I N 3.012 123.448 120.570 -0.223 0.000 2.379 135 I HA 0.190 4.356 4.170 -0.006 0.000 0.290 135 I C -2.052 173.969 176.117 -0.160 0.000 1.063 135 I CA -2.267 58.975 61.300 -0.097 0.000 1.351 135 I CB 0.473 38.439 38.000 -0.057 0.000 1.410 135 I HN 0.117 nan 8.210 nan 0.000 0.505 136 P HA 0.138 nan 4.420 nan 0.000 0.271 136 P C -0.932 176.180 177.300 -0.314 0.000 1.216 136 P CA -0.078 62.871 63.100 -0.252 0.000 0.771 136 P CB 0.836 32.341 31.700 -0.324 0.000 0.864 137 V N 2.994 122.850 119.914 -0.096 0.000 2.525 137 V HA 0.268 4.385 4.120 -0.006 0.000 0.299 137 V C 0.092 176.284 176.094 0.163 0.000 1.034 137 V CA -0.693 61.626 62.300 0.032 0.000 0.863 137 V CB 1.595 33.424 31.823 0.010 0.000 0.999 137 V HN 0.480 nan 8.190 nan 0.000 0.423 138 E N 3.857 124.235 120.200 0.296 0.000 2.259 138 E HA 0.590 4.937 4.350 -0.006 0.000 0.281 138 E C -0.807 175.843 176.600 0.085 0.000 1.027 138 E CA -0.413 56.081 56.400 0.155 0.000 0.838 138 E CB 1.538 31.261 29.700 0.039 0.000 1.066 138 E HN 0.678 nan 8.360 nan 0.000 0.401 139 V N 2.461 122.415 119.914 0.067 0.000 2.760 139 V HA 0.421 4.537 4.120 -0.006 0.000 0.309 139 V C -0.205 175.925 176.094 0.061 0.000 1.077 139 V CA -1.220 61.118 62.300 0.063 0.000 0.910 139 V CB 1.438 33.310 31.823 0.082 0.000 1.008 139 V HN 0.562 nan 8.190 nan 0.000 0.424 140 I N 5.065 125.665 120.570 0.050 0.000 2.742 140 I HA 0.121 4.287 4.170 -0.006 0.000 0.287 140 I C -1.147 175.017 176.117 0.078 0.000 1.186 140 I CA -1.495 59.833 61.300 0.047 0.000 1.417 140 I CB 0.768 38.786 38.000 0.030 0.000 1.377 140 I HN 0.553 nan 8.210 nan 0.000 0.556 141 P HA -0.160 nan 4.420 nan 0.000 0.216 141 P C 1.666 179.074 177.300 0.179 0.000 1.150 141 P CA 1.489 64.676 63.100 0.144 0.000 0.843 141 P CB 0.166 31.926 31.700 0.100 0.000 0.787 142 S N -0.920 114.831 115.700 0.086 0.000 2.469 142 S HA -0.065 4.402 4.470 -0.006 0.000 0.238 142 S C 1.769 176.350 174.600 -0.030 0.000 0.998 142 S CA 1.095 59.313 58.200 0.031 0.000 0.957 142 S CB -1.063 62.143 63.200 0.011 0.000 0.764 142 S HN 0.126 nan 8.310 nan 0.000 0.514 143 A N 0.455 123.277 122.820 0.004 0.000 2.387 143 A HA 0.400 4.716 4.320 -0.006 0.000 0.234 143 A C 1.492 179.056 177.584 -0.035 0.000 1.253 143 A CA -0.021 51.997 52.037 -0.031 0.000 0.894 143 A CB -0.754 18.247 19.000 0.001 0.000 0.963 143 A HN 0.775 nan 8.150 nan 0.000 0.508 144 Y N -0.322 119.981 120.300 0.006 0.000 2.181 144 Y HA -0.151 4.398 4.550 -0.000 0.000 0.288 144 Y C 2.127 178.031 175.900 0.006 0.000 1.146 144 Y CA 1.599 59.703 58.100 0.007 0.000 1.164 144 Y CB -0.421 38.044 38.460 0.008 0.000 0.982 144 Y HN 0.225 nan 8.280 nan 0.000 0.515 145 R N 1.526 121.686 120.500 -0.566 0.000 2.066 145 R HA -0.122 4.214 4.340 -0.006 0.000 0.232 145 R C 2.225 178.458 176.300 -0.111 0.000 1.131 145 R CA 2.171 58.092 56.100 -0.300 0.000 0.955 145 R CB -0.490 29.566 30.300 -0.407 0.000 0.851 145 R HN 0.504 nan 8.270 nan 0.000 0.432 146 V N -1.767 118.076 119.914 -0.118 0.000 2.548 146 V HA -0.078 4.038 4.120 -0.006 0.000 0.249 146 V C 2.156 178.238 176.094 -0.019 0.000 1.055 146 V CA 1.281 63.547 62.300 -0.057 0.000 1.065 146 V CB -0.422 31.367 31.823 -0.057 0.000 0.681 146 V HN 0.088 nan 8.190 nan 0.000 0.462 147 V N 0.495 120.407 119.914 -0.003 0.000 2.358 147 V HA -0.178 3.938 4.120 -0.006 0.000 0.246 147 V C 2.536 178.650 176.094 0.033 0.000 1.047 147 V CA 2.428 64.742 62.300 0.023 0.000 1.035 147 V CB -0.533 31.315 31.823 0.043 0.000 0.658 147 V HN 0.450 nan 8.190 nan 0.000 0.452 148 I N -0.140 120.462 120.570 0.052 0.000 2.151 148 I HA -0.317 3.849 4.170 -0.006 0.000 0.243 148 I C 2.762 178.899 176.117 0.034 0.000 1.080 148 I CA 2.029 63.363 61.300 0.056 0.000 1.339 148 I CB -0.415 37.638 38.000 0.089 0.000 1.039 148 I HN 0.248 nan 8.210 nan 0.000 0.409 149 R N 1.121 121.633 120.500 0.019 0.000 2.083 149 R HA -0.220 4.116 4.340 -0.006 0.000 0.237 149 R C 2.370 178.677 176.300 0.011 0.000 1.137 149 R CA 1.833 57.939 56.100 0.011 0.000 0.951 149 R CB -0.345 29.954 30.300 -0.002 0.000 0.851 149 R HN 0.364 nan 8.270 nan 0.000 0.434 150 A N 1.133 123.958 122.820 0.009 0.000 1.908 150 A HA -0.140 4.176 4.320 -0.006 0.000 0.218 150 A C 2.254 179.847 177.584 0.014 0.000 1.181 150 A CA 1.399 53.441 52.037 0.009 0.000 0.627 150 A CB -0.554 18.449 19.000 0.006 0.000 0.818 150 A HN 0.373 nan 8.150 nan 0.000 0.445 151 L N -0.875 120.359 121.223 0.018 0.000 2.093 151 L HA -0.136 4.201 4.340 -0.006 0.000 0.208 151 L C 2.904 179.789 176.870 0.025 0.000 1.085 151 L CA 1.406 56.258 54.840 0.021 0.000 0.755 151 L CB -0.473 41.599 42.059 0.022 0.000 0.904 151 L HN 0.498 nan 8.230 nan 0.000 0.435 152 S N -0.047 115.668 115.700 0.026 0.000 2.368 152 S HA -0.217 4.249 4.470 -0.006 0.000 0.225 152 S C 1.828 176.442 174.600 0.022 0.000 1.030 152 S CA 1.499 59.716 58.200 0.028 0.000 0.999 152 S CB -0.130 63.086 63.200 0.026 0.000 0.844 152 S HN 0.445 nan 8.310 nan 0.000 0.459 153 E N 0.056 120.266 120.200 0.017 0.000 2.268 153 E HA -0.010 4.337 4.350 -0.006 0.000 0.195 153 E C 1.736 178.345 176.600 0.015 0.000 0.995 153 E CA 0.847 57.255 56.400 0.014 0.000 0.836 153 E CB -0.123 29.583 29.700 0.010 0.000 0.763 153 E HN 0.600 nan 8.360 nan 0.000 0.491 154 M N -0.877 118.733 119.600 0.017 0.000 2.618 154 M HA 0.079 4.555 4.480 -0.006 0.000 0.240 154 M C 1.151 177.465 176.300 0.023 0.000 1.123 154 M CA 0.727 56.038 55.300 0.018 0.000 1.060 154 M CB 0.715 33.325 32.600 0.017 0.000 1.535 154 M HN 0.278 nan 8.290 nan 0.000 0.507 155 G N 0.030 108.845 108.800 0.026 0.000 2.179 155 G HA2 -0.157 3.799 3.960 -0.006 0.000 0.220 155 G HA3 -0.157 3.799 3.960 -0.006 0.000 0.220 155 G C 0.264 175.189 174.900 0.042 0.000 0.990 155 G CA -0.368 44.750 45.100 0.031 0.000 0.646 155 G HN 0.613 nan 8.290 nan 0.000 0.517 156 G N -0.300 108.527 108.800 0.045 0.000 2.507 156 G HA2 0.528 4.484 3.960 -0.006 0.000 0.271 156 G HA3 0.528 4.484 3.960 -0.006 0.000 0.271 156 G C -0.211 174.733 174.900 0.073 0.000 1.189 156 G CA 0.262 45.400 45.100 0.064 0.000 0.859 156 G HN 0.496 nan 8.290 nan 0.000 0.542 157 E N 0.458 120.727 120.200 0.115 0.000 2.035 157 E HA 0.523 4.869 4.350 -0.006 0.000 0.271 157 E C -0.148 176.528 176.600 0.126 0.000 0.953 157 E CA -0.693 55.782 56.400 0.125 0.000 0.777 157 E CB 0.576 30.371 29.700 0.159 0.000 1.104 157 E HN 0.528 nan 8.360 nan 0.000 0.408 158 A N 3.930 126.794 122.820 0.073 0.000 2.318 158 A HA 0.606 4.922 4.320 -0.006 0.000 0.324 158 A C -1.000 176.608 177.584 0.040 0.000 1.170 158 A CA -0.630 51.431 52.037 0.041 0.000 0.810 158 A CB 1.445 20.465 19.000 0.034 0.000 1.198 158 A HN 0.419 nan 8.150 nan 0.000 0.484 159 V N 4.235 124.158 119.914 0.015 0.000 2.577 159 V HA 0.350 4.466 4.120 -0.006 0.000 0.303 159 V C 0.041 176.127 176.094 -0.014 0.000 1.042 159 V CA -0.499 61.808 62.300 0.011 0.000 0.872 159 V CB 1.704 33.536 31.823 0.015 0.000 0.998 159 V HN 0.890 nan 8.190 nan 0.000 0.423 160 I N 1.391 121.950 120.570 -0.019 0.000 2.556 160 I HA 0.461 4.627 4.170 -0.006 0.000 0.284 160 I C 0.387 176.472 176.117 -0.054 0.000 1.114 160 I CA -0.169 61.100 61.300 -0.052 0.000 1.418 160 I CB 0.321 38.246 38.000 -0.125 0.000 1.394 160 I HN 0.647 nan 8.210 nan 0.000 0.552 161 R N 6.718 127.189 120.500 -0.048 0.000 2.267 161 R HA 0.502 4.839 4.340 -0.006 0.000 0.319 161 R C -1.055 175.221 176.300 -0.040 0.000 1.067 161 R CA -0.448 55.629 56.100 -0.038 0.000 0.936 161 R CB 0.626 30.911 30.300 -0.025 0.000 1.006 161 R HN 0.745 nan 8.270 nan 0.000 0.452 162 L N 2.934 124.137 121.223 -0.034 0.000 2.334 162 L HA 0.561 4.897 4.340 -0.006 0.000 0.272 162 L C 0.839 177.699 176.870 -0.017 0.000 1.020 162 L CA -0.943 53.878 54.840 -0.032 0.000 0.812 162 L CB 1.932 43.972 42.059 -0.032 0.000 1.264 162 L HN 0.731 nan 8.230 nan 0.000 0.439 163 G N -0.404 108.387 108.800 -0.015 0.000 2.491 163 G HA2 0.363 4.320 3.960 -0.006 0.000 0.327 163 G HA3 0.363 4.320 3.960 -0.006 0.000 0.327 163 G C -0.396 174.503 174.900 -0.003 0.000 1.189 163 G CA -0.256 44.841 45.100 -0.005 0.000 0.956 163 G HN 0.646 nan 8.290 nan 0.000 0.491 164 D N -0.810 119.591 120.400 0.002 0.000 2.455 164 D HA 0.064 4.700 4.640 -0.006 0.000 0.228 164 D C 1.994 178.296 176.300 0.003 0.000 1.070 164 D CA 0.134 54.136 54.000 0.003 0.000 0.881 164 D CB 0.613 41.417 40.800 0.007 0.000 1.087 164 D HN 0.158 nan 8.370 nan 0.000 0.498 165 R N 0.973 121.475 120.500 0.004 0.000 2.362 165 R HA 0.177 4.513 4.340 -0.006 0.000 0.227 165 R C 0.480 176.780 176.300 -0.000 0.000 0.905 165 R CA 0.104 56.206 56.100 0.003 0.000 1.067 165 R CB 0.585 30.888 30.300 0.006 0.000 1.078 165 R HN 0.253 nan 8.270 nan 0.000 0.516 166 K N -0.206 120.193 120.400 -0.001 0.000 2.469 166 K HA 0.434 4.750 4.320 -0.006 0.000 0.254 166 K C -0.540 176.056 176.600 -0.006 0.000 0.939 166 K CA -0.879 55.406 56.287 -0.004 0.000 0.812 166 K CB 2.059 34.557 32.500 -0.003 0.000 1.301 166 K HN -0.353 nan 8.250 nan 0.000 0.433 167 R N 1.421 121.916 120.500 -0.007 0.000 2.438 167 R HA 0.411 4.747 4.340 -0.006 0.000 0.287 167 R C 0.573 176.864 176.300 -0.016 0.000 1.077 167 R CA 1.022 57.116 56.100 -0.010 0.000 1.034 167 R CB 0.507 30.803 30.300 -0.008 0.000 0.993 167 R HN 1.039 nan 8.270 nan 0.000 0.459 168 G N 3.958 112.744 108.800 -0.022 0.000 2.587 168 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.212 168 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.212 168 G C -2.748 172.125 174.900 -0.044 0.000 1.327 168 G CA -1.164 43.914 45.100 -0.036 0.000 0.898 168 G HN 0.414 nan 8.290 nan 0.000 0.551 169 P HA 0.351 nan 4.420 nan 0.000 0.265 169 P C 0.529 177.807 177.300 -0.038 0.000 1.193 169 P CA -0.324 62.732 63.100 -0.074 0.000 0.765 169 P CB 0.706 32.337 31.700 -0.116 0.000 0.823 170 V N 5.405 125.304 119.914 -0.025 0.000 2.617 170 V HA -0.039 4.077 4.120 -0.006 0.000 0.304 170 V C 0.730 176.825 176.094 0.003 0.000 1.040 170 V CA 0.727 63.026 62.300 -0.003 0.000 1.149 170 V CB -0.309 31.519 31.823 0.007 0.000 0.914 170 V HN 0.363 nan 8.190 nan 0.000 0.487 171 I N 4.502 125.081 120.570 0.014 0.000 2.404 171 I HA 0.337 4.503 4.170 -0.006 0.000 0.293 171 I C 0.713 176.853 176.117 0.039 0.000 0.992 171 I CA -0.207 61.107 61.300 0.022 0.000 1.149 171 I CB 1.742 39.756 38.000 0.022 0.000 1.315 171 I HN 0.787 nan 8.210 nan 0.000 0.446 172 T N 0.675 115.249 114.554 0.035 0.000 2.754 172 T HA 0.141 4.487 4.350 -0.006 0.000 0.286 172 T C 0.849 175.589 174.700 0.066 0.000 0.997 172 T CA -0.422 61.698 62.100 0.033 0.000 0.982 172 T CB 0.926 69.787 68.868 -0.012 0.000 1.027 172 T HN 0.467 nan 8.240 nan 0.000 0.529 173 D N 0.485 120.925 120.400 0.066 0.000 2.265 173 D HA -0.085 4.551 4.640 -0.006 0.000 0.208 173 D C 1.428 177.788 176.300 0.099 0.000 0.977 173 D CA 0.938 55.021 54.000 0.138 0.000 0.871 173 D CB -0.196 40.542 40.800 -0.102 0.000 0.925 173 D HN 0.556 nan 8.370 nan 0.000 0.485 174 N N -0.314 118.395 118.700 0.015 0.000 2.336 174 N HA 0.095 4.831 4.740 -0.006 0.000 0.189 174 N C 1.269 176.796 175.510 0.028 0.000 1.113 174 N CA 0.728 53.783 53.050 0.007 0.000 0.858 174 N CB 1.219 39.683 38.487 -0.039 0.000 0.970 174 N HN 0.193 nan 8.380 nan 0.000 0.471 175 G N 0.823 109.650 108.800 0.044 0.000 2.141 175 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.242 175 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.242 175 G C -0.057 174.859 174.900 0.027 0.000 0.982 175 G CA -0.258 44.864 45.100 0.038 0.000 0.662 175 G HN 0.293 nan 8.290 nan 0.000 0.527 176 N N -0.510 118.203 118.700 0.021 0.000 2.518 176 N HA 0.751 5.487 4.740 -0.006 0.000 0.284 176 N C 0.626 176.151 175.510 0.024 0.000 1.230 176 N CA -0.484 52.580 53.050 0.023 0.000 0.941 176 N CB 0.738 39.234 38.487 0.015 0.000 1.219 176 N HN 0.249 nan 8.380 nan 0.000 0.560 177 M N 0.501 120.119 119.600 0.031 0.000 2.371 177 M HA 0.475 4.951 4.480 -0.006 0.000 0.301 177 M C -0.221 176.101 176.300 0.038 0.000 1.173 177 M CA -0.306 55.005 55.300 0.019 0.000 1.020 177 M CB 0.945 33.545 32.600 -0.000 0.000 1.490 177 M HN 0.267 nan 8.290 nan 0.000 0.485 178 I N 1.221 121.808 120.570 0.029 0.000 2.436 178 I HA 0.426 4.592 4.170 -0.006 0.000 0.289 178 I C -1.051 175.076 176.117 0.017 0.000 1.010 178 I CA -0.319 61.013 61.300 0.053 0.000 1.098 178 I CB 1.608 39.649 38.000 0.068 0.000 1.266 178 I HN 0.499 nan 8.210 nan 0.000 0.434 179 I N 5.040 125.622 120.570 0.021 0.000 2.377 179 I HA 0.300 4.466 4.170 -0.006 0.000 0.293 179 I C -0.668 175.420 176.117 -0.047 0.000 0.987 179 I CA -0.529 60.768 61.300 -0.005 0.000 1.185 179 I CB 1.263 39.275 38.000 0.021 0.000 1.341 179 I HN 0.457 nan 8.210 nan 0.000 0.455 180 D N 6.052 126.398 120.400 -0.091 0.000 2.233 180 D HA 0.341 4.978 4.640 -0.006 0.000 0.240 180 D C -0.909 175.273 176.300 -0.198 0.000 1.074 180 D CA -0.124 53.765 54.000 -0.186 0.000 0.838 180 D CB 3.017 43.660 40.800 -0.262 0.000 1.124 180 D HN 0.123 nan 8.370 nan 0.000 0.475 181 V N 4.119 123.897 119.914 -0.227 0.000 2.482 181 V HA 0.326 4.443 4.120 -0.006 0.000 0.295 181 V C -1.152 174.824 176.094 -0.196 0.000 1.026 181 V CA -0.688 61.528 62.300 -0.141 0.000 0.856 181 V CB 0.908 32.705 31.823 -0.044 0.000 1.001 181 V HN 0.298 nan 8.190 nan 0.000 0.424 182 F N 7.505 127.436 119.950 -0.031 0.000 2.467 182 F HA 0.567 5.090 4.527 -0.007 0.000 0.362 182 F C 0.629 176.429 175.800 0.001 0.000 1.090 182 F CA 0.350 58.339 58.000 -0.018 0.000 1.202 182 F CB 0.875 39.861 39.000 -0.024 0.000 1.113 182 F HN 0.280 nan 8.300 nan 0.000 0.541 183 M N 2.441 122.153 119.600 0.187 0.000 2.593 183 M HA 0.258 4.734 4.480 -0.006 0.000 0.290 183 M C -0.801 175.568 176.300 0.115 0.000 1.244 183 M CA -1.080 54.292 55.300 0.119 0.000 0.857 183 M CB 2.192 34.835 32.600 0.072 0.000 1.738 183 M HN 0.287 nan 8.290 nan 0.000 0.461 184 N N 2.568 121.318 118.700 0.084 0.000 2.439 184 N HA 0.340 5.076 4.740 -0.006 0.000 0.243 184 N C -1.352 174.198 175.510 0.066 0.000 1.088 184 N CA -0.028 53.066 53.050 0.073 0.000 0.940 184 N CB 0.045 38.564 38.487 0.054 0.000 1.180 184 N HN 0.559 nan 8.380 nan 0.000 0.505 185 I N 2.643 123.259 120.570 0.077 0.000 2.294 185 I HA 0.030 4.196 4.170 -0.006 0.000 0.295 185 I C 1.210 177.371 176.117 0.074 0.000 1.098 185 I CA -0.343 61.000 61.300 0.072 0.000 1.277 185 I CB 0.730 38.781 38.000 0.085 0.000 1.434 185 I HN 0.446 nan 8.210 nan 0.000 0.498 186 D N 4.217 124.653 120.400 0.060 0.000 2.146 186 D HA -0.119 4.517 4.640 -0.006 0.000 0.209 186 D C 0.506 176.849 176.300 0.073 0.000 0.973 186 D CA 1.343 55.379 54.000 0.060 0.000 0.860 186 D CB 0.390 41.217 40.800 0.045 0.000 1.015 186 D HN 0.417 nan 8.370 nan 0.000 0.465 187 D N -0.468 119.966 120.400 0.057 0.000 2.446 187 D HA 0.385 5.021 4.640 -0.006 0.000 0.251 187 D C 0.530 176.838 176.300 0.012 0.000 1.137 187 D CA -0.303 53.731 54.000 0.056 0.000 0.890 187 D CB 1.384 42.207 40.800 0.037 0.000 1.071 187 D HN 0.099 nan 8.370 nan 0.000 0.528 188 A N 4.288 127.103 122.820 -0.008 0.000 1.902 188 A HA -0.113 4.203 4.320 -0.006 0.000 0.217 188 A C 2.195 179.638 177.584 -0.234 0.000 1.181 188 A CA 0.861 52.812 52.037 -0.143 0.000 0.623 188 A CB -0.379 18.461 19.000 -0.267 0.000 0.818 188 A HN 0.708 nan 8.150 nan 0.000 0.443 189 I N -0.703 119.700 120.570 -0.279 0.000 2.179 189 I HA -0.250 3.916 4.170 -0.006 0.000 0.242 189 I C 2.585 178.644 176.117 -0.096 0.000 1.088 189 I CA 1.891 63.066 61.300 -0.208 0.000 1.357 189 I CB -0.222 37.695 38.000 -0.139 0.000 1.051 189 I HN 0.404 nan 8.210 nan 0.000 0.409 190 E N 1.065 121.232 120.200 -0.056 0.000 2.107 190 E HA -0.218 4.129 4.350 -0.006 0.000 0.191 190 E C 1.959 178.543 176.600 -0.027 0.000 0.982 190 E CA 1.091 57.474 56.400 -0.028 0.000 0.809 190 E CB -0.224 29.471 29.700 -0.008 0.000 0.756 190 E HN 0.284 nan 8.360 nan 0.000 0.459 191 L N 1.201 122.406 121.223 -0.030 0.000 2.056 191 L HA -0.075 4.261 4.340 -0.006 0.000 0.207 191 L C 2.211 179.066 176.870 -0.026 0.000 1.078 191 L CA 2.197 57.026 54.840 -0.019 0.000 0.749 191 L CB -0.792 41.262 42.059 -0.009 0.000 0.901 191 L HN 0.293 nan 8.230 nan 0.000 0.433 192 E N -0.318 119.856 120.200 -0.044 0.000 2.049 192 E HA -0.346 4.000 4.350 -0.006 0.000 0.198 192 E C 2.282 178.862 176.600 -0.034 0.000 1.007 192 E CA 1.962 58.336 56.400 -0.044 0.000 0.809 192 E CB -0.170 29.494 29.700 -0.061 0.000 0.749 192 E HN 0.521 nan 8.360 nan 0.000 0.450 193 K N 0.230 120.611 120.400 -0.032 0.000 2.026 193 K HA -0.200 4.116 4.320 -0.006 0.000 0.208 193 K C 2.064 178.654 176.600 -0.017 0.000 1.048 193 K CA 1.851 58.124 56.287 -0.023 0.000 0.929 193 K CB -0.001 32.487 32.500 -0.020 0.000 0.713 193 K HN 0.173 nan 8.250 nan 0.000 0.439 194 E N 0.309 120.501 120.200 -0.014 0.000 2.106 194 E HA -0.152 4.194 4.350 -0.006 0.000 0.192 194 E C 2.086 178.682 176.600 -0.006 0.000 0.984 194 E CA 1.104 57.499 56.400 -0.008 0.000 0.806 194 E CB -0.043 29.654 29.700 -0.004 0.000 0.750 194 E HN 0.354 nan 8.360 nan 0.000 0.458 195 I N 1.699 122.264 120.570 -0.008 0.000 2.226 195 I HA -0.250 3.916 4.170 -0.006 0.000 0.245 195 I C 1.893 178.007 176.117 -0.005 0.000 1.100 195 I CA 0.730 62.027 61.300 -0.005 0.000 1.374 195 I CB -0.223 37.773 38.000 -0.007 0.000 1.057 195 I HN 0.066 nan 8.210 nan 0.000 0.413 196 N N 0.824 119.517 118.700 -0.012 0.000 2.381 196 N HA -0.173 4.563 4.740 -0.006 0.000 0.182 196 N C 1.404 176.908 175.510 -0.010 0.000 1.025 196 N CA 1.012 54.054 53.050 -0.013 0.000 0.888 196 N CB -0.495 37.976 38.487 -0.025 0.000 0.965 196 N HN 0.294 nan 8.380 nan 0.000 0.438 197 N N 0.363 119.058 118.700 -0.009 0.000 2.336 197 N HA 0.151 4.887 4.740 -0.006 0.000 0.189 197 N C -0.387 175.120 175.510 -0.004 0.000 1.113 197 N CA -0.076 52.969 53.050 -0.007 0.000 0.858 197 N CB 0.187 38.670 38.487 -0.007 0.000 0.970 197 N HN 0.152 nan 8.380 nan 0.000 0.471 198 I N 2.118 122.687 120.570 -0.002 0.000 2.517 198 I HA 0.140 4.306 4.170 -0.006 0.000 0.285 198 I C -1.955 174.162 176.117 0.001 0.000 1.106 198 I CA -1.785 59.515 61.300 0.001 0.000 1.402 198 I CB 0.657 38.660 38.000 0.004 0.000 1.399 198 I HN -0.069 nan 8.210 nan 0.000 0.535 199 P HA 0.038 nan 4.420 nan 0.000 0.263 199 P C 0.844 178.145 177.300 0.001 0.000 1.195 199 P CA 0.665 63.763 63.100 -0.002 0.000 0.762 199 P CB 0.634 32.330 31.700 -0.006 0.000 0.799 200 G N 1.535 110.338 108.800 0.004 0.000 2.232 200 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.226 200 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.226 200 G C 0.006 174.918 174.900 0.020 0.000 0.996 200 G CA -0.273 44.834 45.100 0.012 0.000 0.626 200 G HN 0.523 nan 8.290 nan 0.000 0.509 201 V N 2.019 121.942 119.914 0.017 0.000 2.455 201 V HA 0.357 4.473 4.120 -0.006 0.000 0.273 201 V C 1.750 177.851 176.094 0.012 0.000 1.045 201 V CA 0.286 62.599 62.300 0.022 0.000 0.976 201 V CB 1.440 33.274 31.823 0.019 0.000 0.993 201 V HN 0.166 nan 8.190 nan 0.000 0.475 202 V N 3.478 123.401 119.914 0.015 0.000 2.331 202 V HA 0.111 4.227 4.120 -0.006 0.000 0.242 202 V C 0.651 176.737 176.094 -0.013 0.000 1.034 202 V CA 1.284 63.581 62.300 -0.006 0.000 1.027 202 V CB 0.039 31.853 31.823 -0.016 0.000 0.667 202 V HN 0.938 nan 8.190 nan 0.000 0.457 203 E N -0.416 119.798 120.200 0.024 0.000 2.401 203 E HA 0.381 4.727 4.350 -0.006 0.000 0.280 203 E C -1.312 175.392 176.600 0.173 0.000 1.039 203 E CA -0.667 55.757 56.400 0.040 0.000 0.814 203 E CB 1.486 31.174 29.700 -0.021 0.000 1.275 203 E HN 0.473 nan 8.360 nan 0.000 0.448 204 N N -0.549 118.220 118.700 0.114 0.000 2.380 204 N HA 0.573 5.310 4.740 -0.006 0.000 0.290 204 N C 0.419 175.932 175.510 0.004 0.000 1.236 204 N CA -0.541 52.525 53.050 0.026 0.000 0.780 204 N CB 1.623 40.097 38.487 -0.023 0.000 1.438 204 N HN 0.413 nan 8.380 nan 0.000 0.491 205 G N -0.467 108.233 108.800 -0.167 0.000 2.920 205 G HA2 0.139 4.095 3.960 -0.006 0.000 0.208 205 G HA3 0.139 4.095 3.960 -0.006 0.000 0.208 205 G C 0.164 175.218 174.900 0.255 0.000 1.159 205 G CA -0.182 44.931 45.100 0.021 0.000 0.784 205 G HN 0.556 nan 8.290 nan 0.000 0.535 206 I N 0.992 121.655 120.570 0.154 0.000 2.533 206 I HA 0.224 4.390 4.170 -0.006 0.000 0.284 206 I C -0.571 175.732 176.117 0.311 0.000 1.109 206 I CA 0.093 61.505 61.300 0.186 0.000 1.412 206 I CB 0.586 38.613 38.000 0.045 0.000 1.396 206 I HN -0.090 nan 8.210 nan 0.000 0.543 207 F N 3.672 123.678 119.950 0.094 0.000 2.467 207 F HA 0.252 4.776 4.527 -0.006 0.000 0.336 207 F C 0.941 176.859 175.800 0.196 0.000 1.123 207 F CA -0.621 57.533 58.000 0.257 0.000 0.964 207 F CB 1.982 41.197 39.000 0.357 0.000 1.136 207 F HN 0.483 nan 8.300 nan 0.000 0.447 208 T N -1.302 113.420 114.554 0.280 0.000 3.145 208 T HA 0.312 4.658 4.350 -0.006 0.000 0.281 208 T C -0.112 174.652 174.700 0.107 0.000 1.003 208 T CA -0.403 61.707 62.100 0.017 0.000 0.901 208 T CB -0.186 68.421 68.868 -0.434 0.000 1.112 208 T HN 0.391 nan 8.240 nan 0.000 0.535 209 K N 1.186 121.613 120.400 0.045 0.000 2.463 209 K HA 0.754 5.070 4.320 -0.006 0.000 0.255 209 K C -1.588 175.146 176.600 0.222 0.000 0.942 209 K CA -0.811 55.434 56.287 -0.070 0.000 0.814 209 K CB 2.936 35.087 32.500 -0.582 0.000 1.122 209 K HN 0.018 nan 8.250 nan 0.000 0.425 210 V N 1.921 121.909 119.914 0.123 0.000 3.048 210 V HA 0.092 4.208 4.120 -0.006 0.000 0.303 210 V C -0.266 175.792 176.094 -0.060 0.000 1.214 210 V CA -0.692 61.593 62.300 -0.026 0.000 0.984 210 V CB 2.250 33.981 31.823 -0.153 0.000 1.054 210 V HN 0.833 nan 8.190 nan 0.000 0.430 211 D N 1.891 122.221 120.400 -0.117 0.000 2.269 211 D HA 0.116 4.752 4.640 -0.006 0.000 0.220 211 D C 0.379 176.607 176.300 -0.120 0.000 0.962 211 D CA 0.855 54.805 54.000 -0.084 0.000 0.884 211 D CB 0.755 41.524 40.800 -0.052 0.000 1.023 211 D HN 0.690 nan 8.370 nan 0.000 0.484 212 K N -0.560 119.729 120.400 -0.186 0.000 2.579 212 K HA 0.523 4.839 4.320 -0.006 0.000 0.284 212 K C -1.567 174.909 176.600 -0.207 0.000 0.990 212 K CA -0.803 55.390 56.287 -0.158 0.000 0.880 212 K CB 2.233 34.669 32.500 -0.106 0.000 1.488 212 K HN -0.269 nan 8.250 nan 0.000 0.425 213 V N 2.015 121.839 119.914 -0.150 0.000 2.443 213 V HA 0.315 4.431 4.120 -0.006 0.000 0.293 213 V C -1.051 174.992 176.094 -0.086 0.000 1.021 213 V CA -0.895 61.320 62.300 -0.143 0.000 0.848 213 V CB 1.185 32.931 31.823 -0.129 0.000 0.998 213 V HN 0.549 nan 8.190 nan 0.000 0.424 214 L N 5.821 127.005 121.223 -0.065 0.000 2.292 214 L HA 0.572 4.908 4.340 -0.006 0.000 0.284 214 L C -0.071 176.782 176.870 -0.030 0.000 1.065 214 L CA 0.090 54.913 54.840 -0.028 0.000 0.806 214 L CB 1.655 43.719 42.059 0.008 0.000 1.175 214 L HN 0.421 nan 8.230 nan 0.000 0.431 215 V N 2.366 122.265 119.914 -0.024 0.000 2.407 215 V HA 0.603 4.719 4.120 -0.006 0.000 0.291 215 V C 0.536 176.621 176.094 -0.014 0.000 1.018 215 V CA -0.861 61.424 62.300 -0.024 0.000 0.842 215 V CB 1.521 33.327 31.823 -0.030 0.000 0.996 215 V HN 0.842 nan 8.190 nan 0.000 0.426 216 G N 2.977 111.771 108.800 -0.011 0.000 2.349 216 G HA2 0.546 4.502 3.960 -0.006 0.000 0.281 216 G HA3 0.546 4.502 3.960 -0.006 0.000 0.281 216 G C 0.122 175.018 174.900 -0.008 0.000 1.182 216 G CA 0.240 45.336 45.100 -0.006 0.000 0.899 216 G HN 0.826 nan 8.290 nan 0.000 0.455 217 T N -0.317 114.233 114.554 -0.007 0.000 2.907 217 T HA 0.430 4.776 4.350 -0.006 0.000 0.290 217 T C 1.062 175.759 174.700 -0.005 0.000 1.066 217 T CA -0.918 61.178 62.100 -0.007 0.000 1.012 217 T CB 2.036 70.899 68.868 -0.008 0.000 1.184 217 T HN 0.174 nan 8.240 nan 0.000 0.522 218 K N 0.605 121.003 120.400 -0.004 0.000 2.147 218 K HA 0.006 4.323 4.320 -0.006 0.000 0.205 218 K C 1.611 178.209 176.600 -0.004 0.000 1.049 218 K CA 1.224 57.509 56.287 -0.003 0.000 0.936 218 K CB -0.151 32.348 32.500 -0.003 0.000 0.722 218 K HN 0.617 nan 8.250 nan 0.000 0.446 219 K N 0.013 120.411 120.400 -0.004 0.000 2.404 219 K HA 0.095 4.411 4.320 -0.006 0.000 0.194 219 K C 0.713 177.311 176.600 -0.004 0.000 1.023 219 K CA 0.291 56.576 56.287 -0.004 0.000 1.094 219 K CB 0.651 33.148 32.500 -0.004 0.000 0.841 219 K HN 0.234 nan 8.250 nan 0.000 0.523 220 G N 0.144 108.942 108.800 -0.004 0.000 2.325 220 G HA2 -0.077 3.879 3.960 -0.006 0.000 0.285 220 G HA3 -0.077 3.879 3.960 -0.006 0.000 0.285 220 G C -1.580 173.318 174.900 -0.003 0.000 1.303 220 G CA -1.065 44.034 45.100 -0.003 0.000 0.970 220 G HN -0.129 nan 8.290 nan 0.000 0.490 221 V N 1.622 121.535 119.914 -0.001 0.000 2.383 221 V HA 0.533 4.650 4.120 -0.006 0.000 0.275 221 V C 0.586 176.678 176.094 -0.003 0.000 1.036 221 V CA -0.127 62.172 62.300 -0.000 0.000 0.889 221 V CB 1.023 32.850 31.823 0.007 0.000 0.985 221 V HN 0.929 nan 8.190 nan 0.000 0.459 222 K N 2.452 122.847 120.400 -0.009 0.000 2.118 222 K HA 0.716 5.033 4.320 -0.006 0.000 0.254 222 K C -0.645 175.945 176.600 -0.017 0.000 0.961 222 K CA -0.570 55.709 56.287 -0.013 0.000 0.876 222 K CB 1.670 34.160 32.500 -0.016 0.000 1.077 222 K HN 0.440 nan 8.250 nan 0.000 0.440 223 T N 3.200 117.742 114.554 -0.019 0.000 2.772 223 T HA 0.337 4.683 4.350 -0.006 0.000 0.288 223 T C -0.389 174.289 174.700 -0.037 0.000 0.994 223 T CA -0.750 61.334 62.100 -0.027 0.000 0.951 223 T CB 0.298 69.154 68.868 -0.019 0.000 0.933 223 T HN 0.385 nan 8.240 nan 0.000 0.447 224 L N 4.949 126.141 121.223 -0.051 0.000 2.295 224 L HA 0.664 5.000 4.340 -0.006 0.000 0.285 224 L C 0.216 177.045 176.870 -0.068 0.000 1.035 224 L CA -0.843 53.962 54.840 -0.058 0.000 0.806 224 L CB 0.920 42.940 42.059 -0.065 0.000 1.214 224 L HN 0.570 nan 8.230 nan 0.000 0.426 225 K N 2.292 122.655 120.400 -0.061 0.000 2.546 225 K HA 0.811 5.127 4.320 -0.006 0.000 0.264 225 K C -1.371 175.193 176.600 -0.059 0.000 0.937 225 K CA -1.101 55.147 56.287 -0.064 0.000 0.833 225 K CB 2.606 35.072 32.500 -0.056 0.000 1.378 225 K HN 0.220 nan 8.250 nan 0.000 0.432 226 K N 0.000 120.363 120.400 -0.062 0.000 2.780 226 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 226 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 226 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543