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 2dqu_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSSNGD TYLDWFLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.801 40.800 0.001 0.000 0.688 2 V N 1.227 121.134 119.914 -0.012 0.000 2.432 2 V HA 0.258 4.372 4.120 -0.009 0.000 0.271 2 V C 0.110 176.204 176.094 0.001 0.000 1.046 2 V CA -0.512 61.785 62.300 -0.005 0.000 0.945 2 V CB 0.795 32.627 31.823 0.016 0.000 0.992 2 V HN 0.377 nan 8.190 nan 0.000 0.471 3 L N 7.280 128.511 121.223 0.013 0.000 2.290 3 L HA 0.508 4.843 4.340 -0.009 0.000 0.284 3 L C -0.102 176.787 176.870 0.033 0.000 1.078 3 L CA 0.256 55.112 54.840 0.026 0.000 0.815 3 L CB 1.000 43.076 42.059 0.029 0.000 1.162 3 L HN 0.494 nan 8.230 nan 0.000 0.435 4 M N 4.651 124.274 119.600 0.038 0.000 2.088 4 M HA 0.344 4.818 4.480 -0.009 0.000 0.346 4 M C -0.381 175.962 176.300 0.072 0.000 1.111 4 M CA -0.139 55.187 55.300 0.043 0.000 1.017 4 M CB 0.842 33.451 32.600 0.015 0.000 1.568 4 M HN 0.539 nan 8.290 nan 0.000 0.445 5 T N 4.034 118.635 114.554 0.077 0.000 2.758 5 T HA 0.472 4.817 4.350 -0.009 0.000 0.285 5 T C 0.039 174.803 174.700 0.106 0.000 0.981 5 T CA -0.556 61.594 62.100 0.084 0.000 0.965 5 T CB 1.296 70.206 68.868 0.069 0.000 0.927 5 T HN 0.494 nan 8.240 nan 0.000 0.448 6 Q N 1.891 121.761 119.800 0.117 0.000 2.274 6 Q HA 0.657 4.992 4.340 -0.009 0.000 0.260 6 Q C -0.293 175.781 176.000 0.123 0.000 0.974 6 Q CA -0.900 54.994 55.803 0.150 0.000 0.876 6 Q CB 1.823 30.668 28.738 0.179 0.000 1.297 6 Q HN 0.771 nan 8.270 nan 0.000 0.446 7 T N -0.835 113.798 114.554 0.132 0.000 2.971 7 T HA 0.594 4.939 4.350 -0.009 0.000 0.304 7 T C -2.722 172.031 174.700 0.090 0.000 1.038 7 T CA -1.731 60.425 62.100 0.092 0.000 1.007 7 T CB 1.939 70.851 68.868 0.073 0.000 1.055 7 T HN 0.293 nan 8.240 nan 0.000 0.451 8 P HA 0.438 nan 4.420 nan 0.000 0.297 8 P C 0.627 177.958 177.300 0.050 0.000 1.307 8 P CA -0.875 62.253 63.100 0.047 0.000 0.773 8 P CB 1.457 33.175 31.700 0.031 0.000 1.265 9 L N -0.886 120.354 121.223 0.030 0.000 2.209 9 L HA 0.059 4.394 4.340 -0.009 0.000 0.207 9 L C 1.259 178.140 176.870 0.018 0.000 1.094 9 L CA 1.034 55.886 54.840 0.021 0.000 0.790 9 L CB -0.450 41.608 42.059 -0.002 0.000 0.932 9 L HN 0.445 nan 8.230 nan 0.000 0.447 10 S N -0.120 115.589 115.700 0.016 0.000 2.547 10 S HA 0.599 5.064 4.470 -0.009 0.000 0.281 10 S C -1.068 173.557 174.600 0.041 0.000 1.118 10 S CA -0.689 57.528 58.200 0.029 0.000 0.947 10 S CB 2.587 65.788 63.200 0.002 0.000 1.053 10 S HN 0.011 nan 8.310 nan 0.000 0.482 11 L N 3.106 124.366 121.223 0.061 0.000 2.377 11 L HA 0.645 4.979 4.340 -0.009 0.000 0.270 11 L C -3.049 173.868 176.870 0.079 0.000 0.991 11 L CA -1.965 52.907 54.840 0.054 0.000 0.851 11 L CB 1.454 43.530 42.059 0.029 0.000 1.218 11 L HN 0.447 nan 8.230 nan 0.000 0.420 12 P HA 0.391 nan 4.420 nan 0.000 0.282 12 P C -1.137 176.212 177.300 0.082 0.000 1.262 12 P CA -0.192 62.988 63.100 0.133 0.000 0.773 12 P CB 1.314 33.133 31.700 0.198 0.000 0.879 13 V N 0.485 120.438 119.914 0.066 0.000 3.141 13 V HA 0.773 4.887 4.120 -0.009 0.000 0.312 13 V C -0.583 175.521 176.094 0.017 0.000 1.157 13 V CA -0.831 61.487 62.300 0.029 0.000 1.041 13 V CB 2.267 34.096 31.823 0.011 0.000 1.071 13 V HN 0.289 nan 8.190 nan 0.000 0.441 14 S N 1.689 117.389 115.700 -0.000 0.000 2.532 14 S HA 0.778 5.243 4.470 -0.009 0.000 0.301 14 S C -0.550 174.042 174.600 -0.013 0.000 1.083 14 S CA -0.572 57.622 58.200 -0.010 0.000 1.025 14 S CB 1.369 64.560 63.200 -0.016 0.000 1.056 14 S HN 0.729 nan 8.310 nan 0.000 0.494 15 L N 2.363 123.578 121.223 -0.013 0.000 2.543 15 L HA 0.308 4.642 4.340 -0.009 0.000 0.285 15 L C 1.640 178.496 176.870 -0.023 0.000 1.236 15 L CA 1.651 56.483 54.840 -0.015 0.000 0.871 15 L CB -0.488 41.564 42.059 -0.011 0.000 1.121 15 L HN 1.063 nan 8.230 nan 0.000 0.501 16 G N 0.448 109.229 108.800 -0.032 0.000 2.268 16 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.240 16 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.240 16 G C 0.307 175.180 174.900 -0.046 0.000 1.010 16 G CA 0.018 45.096 45.100 -0.038 0.000 0.618 16 G HN 0.587 nan 8.290 nan 0.000 0.516 17 D N 0.945 121.319 120.400 -0.043 0.000 2.361 17 D HA 0.387 5.022 4.640 -0.009 0.000 0.239 17 D C 0.649 176.907 176.300 -0.070 0.000 1.200 17 D CA 0.234 54.206 54.000 -0.047 0.000 0.915 17 D CB 0.665 41.444 40.800 -0.035 0.000 1.170 17 D HN 0.505 nan 8.370 nan 0.000 0.444 18 Q N -0.320 119.437 119.800 -0.071 0.000 2.230 18 Q HA 0.565 4.899 4.340 -0.009 0.000 0.248 18 Q C -1.454 174.489 176.000 -0.095 0.000 0.915 18 Q CA -0.728 55.018 55.803 -0.094 0.000 0.900 18 Q CB 1.303 29.993 28.738 -0.080 0.000 1.229 18 Q HN 0.498 nan 8.270 nan 0.000 0.439 19 A N 1.970 124.712 122.820 -0.129 0.000 2.475 19 A HA 0.729 5.044 4.320 -0.009 0.000 0.301 19 A C -1.338 176.152 177.584 -0.157 0.000 1.059 19 A CA -0.548 51.410 52.037 -0.131 0.000 0.710 19 A CB 2.259 21.168 19.000 -0.151 0.000 1.288 19 A HN 0.607 nan 8.150 nan 0.000 0.408 20 S N 0.756 116.379 115.700 -0.129 0.000 2.557 20 S HA 0.692 5.157 4.470 -0.009 0.000 0.291 20 S C -0.878 173.658 174.600 -0.107 0.000 1.116 20 S CA -0.307 57.815 58.200 -0.130 0.000 0.992 20 S CB 0.986 64.139 63.200 -0.078 0.000 1.028 20 S HN 0.544 nan 8.310 nan 0.000 0.484 21 I N 2.043 122.529 120.570 -0.139 0.000 2.465 21 I HA 0.453 4.617 4.170 -0.009 0.000 0.291 21 I C -0.038 176.151 176.117 0.120 0.000 1.014 21 I CA -0.545 60.739 61.300 -0.027 0.000 1.093 21 I CB 2.111 40.071 38.000 -0.067 0.000 1.267 21 I HN 0.523 nan 8.210 nan 0.000 0.431 22 S N 5.054 120.878 115.700 0.207 0.000 2.525 22 S HA 0.551 5.015 4.470 -0.009 0.000 0.290 22 S C -0.926 173.904 174.600 0.382 0.000 1.152 22 S CA -0.399 57.968 58.200 0.277 0.000 1.072 22 S CB 1.386 64.679 63.200 0.154 0.000 1.027 22 S HN 0.774 nan 8.310 nan 0.000 0.500 23 c N 6.161 125.013 118.600 0.420 0.000 2.446 23 c HA 0.728 5.293 4.570 -0.009 0.000 0.329 23 c C -0.916 173.336 174.090 0.271 0.000 1.166 23 c CA -0.562 55.940 56.329 0.288 0.000 1.341 23 c CB 0.125 42.696 42.510 0.100 0.000 1.970 23 c HN 1.034 nan 8.230 nan 0.000 0.452 24 R N 3.897 124.504 120.500 0.179 0.000 2.686 24 R HA 0.653 4.987 4.340 -0.009 0.000 0.286 24 R C -0.539 175.839 176.300 0.130 0.000 0.969 24 R CA -0.258 55.931 56.100 0.148 0.000 0.898 24 R CB 2.329 32.679 30.300 0.083 0.000 1.183 24 R HN 0.856 nan 8.270 nan 0.000 0.456 25 S N -0.288 115.499 115.700 0.145 0.000 2.593 25 S HA 0.160 4.625 4.470 -0.009 0.000 0.297 25 S C 1.056 175.698 174.600 0.070 0.000 1.112 25 S CA -0.690 57.575 58.200 0.108 0.000 1.043 25 S CB 1.846 65.134 63.200 0.146 0.000 1.054 25 S HN 0.672 nan 8.310 nan 0.000 0.516 26 S N 1.023 116.752 115.700 0.047 0.000 2.453 26 S HA -0.056 4.409 4.470 -0.009 0.000 0.231 26 S C 1.357 175.969 174.600 0.021 0.000 1.005 26 S CA 0.852 59.069 58.200 0.028 0.000 0.949 26 S CB -0.644 62.567 63.200 0.018 0.000 0.774 26 S HN 1.148 nan 8.310 nan 0.000 0.510 27 S N 1.220 116.982 115.700 0.103 0.000 2.648 27 S HA 0.091 4.556 4.470 -0.009 0.000 0.270 27 S C 1.105 175.747 174.600 0.070 0.000 1.082 27 S CA 0.129 58.379 58.200 0.082 0.000 1.116 27 S CB -0.748 62.492 63.200 0.068 0.000 1.040 27 S HN 0.567 nan 8.310 nan 0.000 0.572 28 N N 2.077 120.828 118.700 0.085 0.000 2.461 28 N HA 0.313 5.048 4.740 -0.009 0.000 0.188 28 N C 1.353 176.905 175.510 0.069 0.000 1.134 28 N CA 1.028 54.125 53.050 0.079 0.000 0.878 28 N CB -0.266 38.282 38.487 0.101 0.000 0.972 28 N HN 0.769 nan 8.380 nan 0.000 0.456 29 G N -1.162 107.676 108.800 0.063 0.000 2.213 29 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.236 29 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.236 29 G C -0.495 174.407 174.900 0.003 0.000 0.991 29 G CA 0.208 45.330 45.100 0.036 0.000 0.629 29 G HN 0.459 nan 8.290 nan 0.000 0.517 30 D N 0.634 121.024 120.400 -0.017 0.000 2.294 30 D HA 0.594 5.229 4.640 -0.009 0.000 0.250 30 D C -0.122 175.995 176.300 -0.304 0.000 1.058 30 D CA 0.381 54.265 54.000 -0.193 0.000 0.950 30 D CB 1.312 41.914 40.800 -0.330 0.000 1.158 30 D HN 0.041 nan 8.370 nan 0.000 0.453 31 T N 1.709 116.017 114.554 -0.410 0.000 2.809 31 T HA 0.230 4.575 4.350 -0.009 0.000 0.296 31 T C -0.344 174.055 174.700 -0.501 0.000 1.015 31 T CA -0.449 61.468 62.100 -0.304 0.000 0.954 31 T CB 0.065 68.890 68.868 -0.072 0.000 0.950 31 T HN 0.147 nan 8.240 nan 0.000 0.450 32 Y N 3.478 123.692 120.300 -0.143 0.000 2.736 32 Y HA 0.347 4.895 4.550 -0.002 0.000 0.339 32 Y C 0.250 176.007 175.900 -0.239 0.000 1.301 32 Y CA -0.902 57.115 58.100 -0.138 0.000 1.676 32 Y CB 0.192 38.574 38.460 -0.130 0.000 1.725 32 Y HN 0.321 nan 8.280 nan 0.000 0.466 33 L N 3.761 124.832 121.223 -0.253 0.000 2.280 33 L HA 0.491 4.826 4.340 -0.009 0.000 0.287 33 L C -1.098 175.635 176.870 -0.229 0.000 1.023 33 L CA -0.109 54.468 54.840 -0.437 0.000 0.819 33 L CB 0.785 42.267 42.059 -0.960 0.000 1.212 33 L HN 0.416 nan 8.230 nan 0.000 0.420 34 D N 3.995 124.313 120.400 -0.137 0.000 2.350 34 D HA 0.453 5.088 4.640 -0.009 0.000 0.238 34 D C -1.258 174.926 176.300 -0.193 0.000 0.989 34 D CA 0.105 54.068 54.000 -0.062 0.000 0.921 34 D CB 1.477 42.289 40.800 0.019 0.000 1.297 34 D HN 0.368 nan 8.370 nan 0.000 0.490 35 W N 0.434 121.626 121.300 -0.180 0.000 2.702 35 W HA 0.529 5.185 4.660 -0.006 0.000 0.331 35 W C -0.790 175.547 176.519 -0.303 0.000 1.049 35 W CA -0.683 56.638 57.345 -0.040 0.000 1.230 35 W CB 1.178 30.683 29.460 0.075 0.000 1.408 35 W HN 0.119 nan 8.180 nan 0.000 0.492 36 F N 3.164 123.368 119.950 0.423 0.000 2.577 36 F HA 0.618 5.141 4.527 -0.008 0.000 0.318 36 F C -0.510 175.410 175.800 0.199 0.000 1.065 36 F CA -1.331 56.814 58.000 0.242 0.000 0.929 36 F CB 1.521 40.634 39.000 0.188 0.000 1.237 36 F HN -0.013 nan 8.300 nan 0.000 0.468 37 L N 2.645 123.966 121.223 0.164 0.000 2.333 37 L HA 0.529 4.863 4.340 -0.009 0.000 0.280 37 L C -1.017 175.830 176.870 -0.038 0.000 1.004 37 L CA -0.346 54.376 54.840 -0.197 0.000 0.820 37 L CB 1.681 43.488 42.059 -0.420 0.000 1.247 37 L HN 0.712 nan 8.230 nan 0.000 0.416 38 Q N 4.399 124.185 119.800 -0.023 0.000 2.333 38 Q HA 0.454 4.789 4.340 -0.009 0.000 0.268 38 Q C -1.222 174.772 176.000 -0.009 0.000 1.007 38 Q CA -0.677 55.147 55.803 0.036 0.000 0.810 38 Q CB 1.373 30.200 28.738 0.149 0.000 1.264 38 Q HN 0.704 nan 8.270 nan 0.000 0.452 39 K N 3.765 124.160 120.400 -0.009 0.000 2.087 39 K HA 0.460 4.775 4.320 -0.009 0.000 0.255 39 K C -2.352 174.257 176.600 0.014 0.000 0.988 39 K CA -1.977 54.311 56.287 0.001 0.000 0.915 39 K CB 0.923 33.425 32.500 0.004 0.000 1.043 39 K HN 0.521 nan 8.250 nan 0.000 0.457 40 P HA -0.107 nan 4.420 nan 0.000 0.261 40 P C 0.428 177.736 177.300 0.014 0.000 1.183 40 P CA 0.811 63.925 63.100 0.023 0.000 0.761 40 P CB 0.343 32.059 31.700 0.026 0.000 0.785 41 G N 1.698 110.505 108.800 0.010 0.000 2.168 41 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.263 41 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.263 41 G C 0.074 174.972 174.900 -0.004 0.000 0.977 41 G CA -0.019 45.083 45.100 0.002 0.000 0.659 41 G HN 0.623 nan 8.290 nan 0.000 0.533 42 Q N -0.144 119.654 119.800 -0.004 0.000 2.359 42 Q HA 0.691 5.025 4.340 -0.009 0.000 0.275 42 Q C 0.051 176.036 176.000 -0.024 0.000 1.082 42 Q CA -0.485 55.312 55.803 -0.010 0.000 0.849 42 Q CB 1.709 30.447 28.738 -0.001 0.000 1.377 42 Q HN 0.232 nan 8.270 nan 0.000 0.452 43 S N 1.591 117.271 115.700 -0.032 0.000 2.617 43 S HA 0.481 4.945 4.470 -0.009 0.000 0.269 43 S C -2.219 172.351 174.600 -0.050 0.000 1.292 43 S CA -0.889 57.274 58.200 -0.062 0.000 1.010 43 S CB 0.361 63.523 63.200 -0.063 0.000 0.944 43 S HN 0.337 nan 8.310 nan 0.000 0.536 44 P HA 0.245 nan 4.420 nan 0.000 0.270 44 P C -0.895 176.444 177.300 0.065 0.000 1.223 44 P CA -0.211 62.869 63.100 -0.033 0.000 0.785 44 P CB 0.386 31.952 31.700 -0.224 0.000 0.923 45 K N 1.326 121.834 120.400 0.180 0.000 2.443 45 K HA 0.417 4.732 4.320 -0.009 0.000 0.252 45 K C -0.981 175.743 176.600 0.206 0.000 0.933 45 K CA -1.089 55.297 56.287 0.165 0.000 0.792 45 K CB 1.814 34.363 32.500 0.082 0.000 1.185 45 K HN 0.234 nan 8.250 nan 0.000 0.425 46 L N 3.820 125.080 121.223 0.061 0.000 2.453 46 L HA 0.095 4.430 4.340 -0.009 0.000 0.272 46 L C 0.115 176.907 176.870 -0.129 0.000 1.182 46 L CA 0.621 55.272 54.840 -0.316 0.000 0.858 46 L CB 0.198 41.878 42.059 -0.631 0.000 1.120 46 L HN 0.775 nan 8.230 nan 0.000 0.474 47 L N 4.673 125.801 121.223 -0.157 0.000 2.588 47 L HA 0.331 4.665 4.340 -0.009 0.000 0.194 47 L C -0.161 176.747 176.870 0.064 0.000 1.070 47 L CA -0.095 54.712 54.840 -0.055 0.000 0.852 47 L CB 0.243 42.207 42.059 -0.158 0.000 1.199 47 L HN 0.421 nan 8.230 nan 0.000 0.486 48 I N 0.007 120.619 120.570 0.071 0.000 2.582 48 I HA 0.289 4.454 4.170 -0.009 0.000 0.292 48 I C -1.150 175.054 176.117 0.145 0.000 1.066 48 I CA -0.610 60.767 61.300 0.127 0.000 1.053 48 I CB 1.788 39.896 38.000 0.181 0.000 1.241 48 I HN 0.041 nan 8.210 nan 0.000 0.421 49 Y N 2.459 122.780 120.300 0.034 0.000 2.499 49 Y HA 0.574 5.120 4.550 -0.006 0.000 0.347 49 Y C 0.402 176.310 175.900 0.013 0.000 0.987 49 Y CA -1.695 56.404 58.100 -0.003 0.000 1.044 49 Y CB 1.260 39.711 38.460 -0.016 0.000 1.245 49 Y HN 0.659 nan 8.280 nan 0.000 0.461 50 K N 2.775 123.246 120.400 0.118 0.000 3.257 50 K HA -0.245 4.070 4.320 -0.009 0.000 0.270 50 K C 0.026 176.571 176.600 -0.092 0.000 0.984 50 K CA 0.959 57.217 56.287 -0.048 0.000 0.739 50 K CB -1.120 31.375 32.500 -0.008 0.000 1.351 50 K HN 1.037 nan 8.250 nan 0.000 0.463 51 V N -3.245 116.639 119.914 -0.049 0.000 0.449 51 V HA -0.483 3.632 4.120 -0.009 0.000 0.092 51 V C 1.035 177.190 176.094 0.101 0.000 2.531 51 V CA 2.645 64.977 62.300 0.054 0.000 3.708 51 V CB -1.702 30.183 31.823 0.103 0.000 0.981 51 V HN 0.959 nan 8.190 nan 0.000 1.031 52 S N -1.801 113.896 115.700 -0.006 0.000 2.817 52 S HA 0.258 4.723 4.470 -0.009 0.000 0.262 52 S C 0.097 174.633 174.600 -0.108 0.000 1.051 52 S CA 0.015 58.203 58.200 -0.020 0.000 1.185 52 S CB 0.162 63.359 63.200 -0.005 0.000 1.152 52 S HN 0.654 nan 8.310 nan 0.000 0.653 53 N N 2.880 121.418 118.700 -0.271 0.000 2.408 53 N HA 0.224 4.959 4.740 -0.009 0.000 0.257 53 N C -0.539 174.754 175.510 -0.362 0.000 1.064 53 N CA -0.103 52.675 53.050 -0.454 0.000 0.952 53 N CB 1.114 39.009 38.487 -0.986 0.000 1.093 53 N HN 0.364 nan 8.380 nan 0.000 0.490 54 R N 1.880 122.311 120.500 -0.115 0.000 2.438 54 R HA 0.133 4.468 4.340 -0.009 0.000 0.287 54 R C -0.164 176.253 176.300 0.194 0.000 1.077 54 R CA -0.374 55.756 56.100 0.050 0.000 1.034 54 R CB 0.425 30.763 30.300 0.063 0.000 0.993 54 R HN 0.344 nan 8.270 nan 0.000 0.459 55 F N 2.207 122.243 119.950 0.143 0.000 2.406 55 F HA 0.103 4.626 4.527 -0.007 0.000 0.327 55 F C 0.487 176.354 175.800 0.112 0.000 1.153 55 F CA -0.039 58.090 58.000 0.215 0.000 1.218 55 F CB 1.102 40.192 39.000 0.150 0.000 1.215 55 F HN 0.446 nan 8.300 nan 0.000 0.570 56 S N 2.661 117.812 115.700 -0.915 0.000 2.593 56 S HA 0.321 4.786 4.470 -0.009 0.000 0.300 56 S C 1.079 175.436 174.600 -0.405 0.000 1.267 56 S CA 0.827 58.642 58.200 -0.643 0.000 1.065 56 S CB -0.580 62.165 63.200 -0.759 0.000 0.807 56 S HN 1.745 nan 8.310 nan 0.000 0.499 57 G N 2.857 111.553 108.800 -0.174 0.000 2.184 57 G HA2 -0.239 3.715 3.960 -0.009 0.000 0.264 57 G HA3 -0.239 3.715 3.960 -0.009 0.000 0.264 57 G C 0.150 175.050 174.900 -0.000 0.000 0.975 57 G CA 0.167 45.224 45.100 -0.073 0.000 0.642 57 G HN 1.104 nan 8.290 nan 0.000 0.536 58 V N 3.674 123.600 119.914 0.020 0.000 2.488 58 V HA 0.408 4.523 4.120 -0.009 0.000 0.277 58 V C -0.849 175.328 176.094 0.138 0.000 1.046 58 V CA -1.142 61.204 62.300 0.076 0.000 0.986 58 V CB 1.191 33.056 31.823 0.070 0.000 0.989 58 V HN 0.290 nan 8.190 nan 0.000 0.475 59 P HA 0.078 nan 4.420 nan 0.000 0.269 59 P C 0.090 177.519 177.300 0.215 0.000 1.209 59 P CA -0.182 63.038 63.100 0.201 0.000 0.776 59 P CB 0.620 32.446 31.700 0.211 0.000 0.876 60 D N 1.811 122.273 120.400 0.103 0.000 2.384 60 D HA -0.206 4.429 4.640 -0.009 0.000 0.222 60 D C 1.583 177.895 176.300 0.020 0.000 0.976 60 D CA 0.721 54.760 54.000 0.064 0.000 0.915 60 D CB -0.480 40.335 40.800 0.025 0.000 0.896 60 D HN 0.451 nan 8.370 nan 0.000 0.523 61 R N -0.269 120.215 120.500 -0.026 0.000 2.189 61 R HA -0.015 4.320 4.340 -0.009 0.000 0.223 61 R C -0.197 175.898 176.300 -0.341 0.000 1.092 61 R CA 0.389 56.364 56.100 -0.207 0.000 0.989 61 R CB -0.550 29.560 30.300 -0.316 0.000 0.876 61 R HN 0.106 nan 8.270 nan 0.000 0.457 62 F N 1.258 121.193 119.950 -0.024 0.000 2.404 62 F HA 0.383 4.906 4.527 -0.007 0.000 0.345 62 F C 0.049 175.810 175.800 -0.064 0.000 1.110 62 F CA -0.398 57.573 58.000 -0.049 0.000 1.130 62 F CB 1.878 40.875 39.000 -0.006 0.000 1.129 62 F HN -0.092 nan 8.300 nan 0.000 0.500 63 S N 1.044 116.768 115.700 0.040 0.000 2.541 63 S HA 0.809 5.274 4.470 -0.009 0.000 0.280 63 S C -0.289 174.276 174.600 -0.058 0.000 1.112 63 S CA -0.971 57.225 58.200 -0.007 0.000 0.925 63 S CB 1.991 65.169 63.200 -0.038 0.000 1.067 63 S HN 0.878 nan 8.310 nan 0.000 0.479 64 G N 0.961 109.749 108.800 -0.020 0.000 2.524 64 G HA2 0.745 4.700 3.960 -0.009 0.000 0.310 64 G HA3 0.745 4.700 3.960 -0.009 0.000 0.310 64 G C -0.780 174.168 174.900 0.080 0.000 1.279 64 G CA -0.666 44.439 45.100 0.007 0.000 0.974 64 G HN 0.949 nan 8.290 nan 0.000 0.484 65 S N -0.564 115.230 115.700 0.156 0.000 2.643 65 S HA 0.965 5.429 4.470 -0.009 0.000 0.270 65 S C -0.080 174.674 174.600 0.256 0.000 1.166 65 S CA -0.007 58.285 58.200 0.154 0.000 0.815 65 S CB 1.651 64.891 63.200 0.067 0.000 1.139 65 S HN 2.597 nan 8.310 nan 0.000 0.472 66 G N -0.268 108.624 108.800 0.153 0.000 2.354 66 G HA2 0.450 4.405 3.960 -0.009 0.000 0.582 66 G HA3 0.450 4.405 3.960 -0.009 0.000 0.582 66 G C -0.767 174.108 174.900 -0.042 0.000 1.316 66 G CA -0.032 45.075 45.100 0.011 0.000 0.995 66 G HN 1.931 nan 8.290 nan 0.000 0.573 67 S N -1.419 114.050 115.700 -0.386 0.000 2.556 67 S HA 0.697 5.162 4.470 -0.009 0.000 0.280 67 S C 1.120 175.519 174.600 -0.336 0.000 1.141 67 S CA 1.284 59.370 58.200 -0.189 0.000 0.883 67 S CB 0.905 64.065 63.200 -0.067 0.000 1.103 67 S HN 2.945 nan 8.310 nan 0.000 0.453 68 G N 3.130 111.902 108.800 -0.046 0.000 5.359 68 G HA2 -0.387 3.568 3.960 -0.009 0.000 0.333 68 G HA3 -0.387 3.568 3.960 -0.009 0.000 0.333 68 G C 0.922 175.840 174.900 0.030 0.000 1.365 68 G CA 1.879 46.987 45.100 0.013 0.000 1.008 68 G HN 2.041 nan 8.290 nan 0.000 0.816 69 T N -3.068 111.364 114.554 -0.203 0.000 3.087 69 T HA 0.425 4.769 4.350 -0.009 0.000 0.283 69 T C -0.234 174.306 174.700 -0.268 0.000 0.956 69 T CA 0.859 62.907 62.100 -0.088 0.000 0.894 69 T CB 0.910 69.766 68.868 -0.020 0.000 1.160 69 T HN 0.424 nan 8.240 nan 0.000 0.532 70 D N 1.140 121.143 120.400 -0.662 0.000 2.481 70 D HA 0.571 5.206 4.640 -0.009 0.000 0.246 70 D C -1.298 174.524 176.300 -0.795 0.000 1.109 70 D CA -0.241 53.476 54.000 -0.471 0.000 0.845 70 D CB 1.540 42.196 40.800 -0.240 0.000 1.160 70 D HN 0.220 nan 8.370 nan 0.000 0.534 71 F N 0.105 120.137 119.950 0.137 0.000 2.593 71 F HA 0.546 5.069 4.527 -0.007 0.000 0.320 71 F C 0.510 176.504 175.800 0.324 0.000 1.060 71 F CA -0.600 57.536 58.000 0.227 0.000 0.940 71 F CB 2.325 41.483 39.000 0.263 0.000 1.268 71 F HN -0.096 nan 8.300 nan 0.000 0.475 72 T N 2.542 117.382 114.554 0.476 0.000 2.952 72 T HA 0.505 4.850 4.350 -0.009 0.000 0.305 72 T C -1.757 172.911 174.700 -0.053 0.000 1.064 72 T CA -0.466 61.771 62.100 0.229 0.000 1.008 72 T CB 1.875 70.790 68.868 0.078 0.000 1.078 72 T HN 0.452 nan 8.240 nan 0.000 0.459 73 L N 3.052 123.960 121.223 -0.525 0.000 2.296 73 L HA 0.700 5.035 4.340 -0.009 0.000 0.286 73 L C -0.336 176.262 176.870 -0.453 0.000 1.023 73 L CA -0.283 54.015 54.840 -0.903 0.000 0.812 73 L CB 0.904 41.890 42.059 -1.788 0.000 1.223 73 L HN 0.558 nan 8.230 nan 0.000 0.421 74 K N 5.690 125.911 120.400 -0.299 0.000 2.292 74 K HA 0.596 4.911 4.320 -0.009 0.000 0.257 74 K C -1.457 174.996 176.600 -0.244 0.000 0.940 74 K CA -0.580 55.574 56.287 -0.223 0.000 0.811 74 K CB 1.221 33.632 32.500 -0.149 0.000 1.120 74 K HN 0.711 nan 8.250 nan 0.000 0.428 75 I N 4.154 124.551 120.570 -0.288 0.000 2.390 75 I HA 0.047 4.211 4.170 -0.009 0.000 0.283 75 I C 1.243 177.187 176.117 -0.288 0.000 1.016 75 I CA -0.425 60.628 61.300 -0.412 0.000 1.151 75 I CB 1.849 39.587 38.000 -0.437 0.000 1.293 75 I HN 0.799 nan 8.210 nan 0.000 0.458 76 S N 5.585 121.126 115.700 -0.265 0.000 2.399 76 S HA -0.088 4.377 4.470 -0.009 0.000 0.231 76 S C 0.984 175.492 174.600 -0.153 0.000 1.022 76 S CA 0.632 58.727 58.200 -0.174 0.000 0.983 76 S CB 0.070 63.184 63.200 -0.143 0.000 0.803 76 S HN 0.737 nan 8.310 nan 0.000 0.480 77 R N 0.309 120.697 120.500 -0.186 0.000 2.518 77 R HA 0.458 4.793 4.340 -0.009 0.000 0.287 77 R C -2.065 174.143 176.300 -0.153 0.000 1.135 77 R CA -0.476 55.542 56.100 -0.136 0.000 0.967 77 R CB 1.707 31.946 30.300 -0.102 0.000 1.212 77 R HN 0.126 nan 8.270 nan 0.000 0.422 78 V N 4.668 124.514 119.914 -0.114 0.000 2.488 78 V HA 0.218 4.333 4.120 -0.009 0.000 0.277 78 V C 0.284 176.358 176.094 -0.035 0.000 1.046 78 V CA -0.021 62.231 62.300 -0.080 0.000 0.986 78 V CB 1.176 32.970 31.823 -0.048 0.000 0.989 78 V HN 0.706 nan 8.190 nan 0.000 0.475 79 E N 2.813 123.010 120.200 -0.005 0.000 2.232 79 E HA 0.539 4.884 4.350 -0.009 0.000 0.264 79 E C 1.073 177.702 176.600 0.048 0.000 0.973 79 E CA -0.276 56.136 56.400 0.020 0.000 0.849 79 E CB 1.928 31.648 29.700 0.032 0.000 1.198 79 E HN 0.554 nan 8.360 nan 0.000 0.407 80 A N 1.321 124.165 122.820 0.040 0.000 1.940 80 A HA -0.238 4.077 4.320 -0.009 0.000 0.219 80 A C 1.659 179.284 177.584 0.067 0.000 1.176 80 A CA 2.109 54.173 52.037 0.044 0.000 0.631 80 A CB -0.660 18.357 19.000 0.028 0.000 0.814 80 A HN 0.702 nan 8.150 nan 0.000 0.446 81 E N -0.661 119.585 120.200 0.078 0.000 2.516 81 E HA -0.121 4.224 4.350 -0.009 0.000 0.199 81 E C -0.019 176.668 176.600 0.145 0.000 1.069 81 E CA 0.883 57.340 56.400 0.094 0.000 0.876 81 E CB -0.207 29.546 29.700 0.088 0.000 0.843 81 E HN 0.482 nan 8.360 nan 0.000 0.530 82 D N 0.666 121.177 120.400 0.186 0.000 2.350 82 D HA 0.060 4.695 4.640 -0.009 0.000 0.213 82 D C 0.278 176.761 176.300 0.305 0.000 1.031 82 D CA 0.072 54.261 54.000 0.316 0.000 0.861 82 D CB 0.287 41.289 40.800 0.337 0.000 0.926 82 D HN 0.157 nan 8.370 nan 0.000 0.520 83 L N 1.040 122.377 121.223 0.189 0.000 2.455 83 L HA 0.433 4.767 4.340 -0.009 0.000 0.272 83 L C 1.288 178.231 176.870 0.121 0.000 1.174 83 L CA 0.798 55.739 54.840 0.169 0.000 0.869 83 L CB 0.177 42.301 42.059 0.108 0.000 1.130 83 L HN 0.100 nan 8.230 nan 0.000 0.474 84 G N 2.905 111.784 108.800 0.132 0.000 2.344 84 G HA2 0.288 4.242 3.960 -0.009 0.000 0.282 84 G HA3 0.288 4.242 3.960 -0.009 0.000 0.282 84 G C -1.754 173.164 174.900 0.030 0.000 1.281 84 G CA -0.644 44.474 45.100 0.031 0.000 0.877 84 G HN 0.254 nan 8.290 nan 0.000 0.494 85 V N 0.772 120.647 119.914 -0.066 0.000 2.398 85 V HA 0.581 4.696 4.120 -0.009 0.000 0.286 85 V C -1.001 174.968 176.094 -0.209 0.000 1.026 85 V CA -0.591 61.651 62.300 -0.098 0.000 0.868 85 V CB 0.960 32.683 31.823 -0.167 0.000 0.982 85 V HN 0.544 nan 8.190 nan 0.000 0.443 86 Y N 4.005 124.268 120.300 -0.061 0.000 2.342 86 Y HA 0.636 5.181 4.550 -0.009 0.000 0.334 86 Y C -0.425 175.521 175.900 0.078 0.000 1.067 86 Y CA -0.527 57.655 58.100 0.136 0.000 1.128 86 Y CB 1.364 39.967 38.460 0.239 0.000 1.200 86 Y HN 0.530 nan 8.280 nan 0.000 0.464 87 Y N 1.553 122.167 120.300 0.522 0.000 2.425 87 Y HA 0.505 5.052 4.550 -0.005 0.000 0.344 87 Y C -0.010 176.124 175.900 0.389 0.000 0.969 87 Y CA -1.394 56.968 58.100 0.437 0.000 1.052 87 Y CB 1.330 40.026 38.460 0.393 0.000 1.215 87 Y HN 0.746 nan 8.280 nan 0.000 0.451 88 c N 1.341 120.039 118.600 0.163 0.000 2.335 88 c HA 0.852 5.416 4.570 -0.009 0.000 0.363 88 c C -0.696 173.404 174.090 0.016 0.000 1.198 88 c CA -1.164 54.903 56.329 -0.437 0.000 2.279 88 c CB 0.652 42.444 42.510 -1.197 0.000 2.334 88 c HN 0.804 nan 8.230 nan 0.000 0.559 89 F N 1.987 121.745 119.950 -0.320 0.000 2.596 89 F HA 0.570 5.089 4.527 -0.014 0.000 0.311 89 F C -1.042 174.547 175.800 -0.351 0.000 1.116 89 F CA -0.435 57.345 58.000 -0.367 0.000 0.957 89 F CB 1.641 40.422 39.000 -0.365 0.000 1.250 89 F HN 0.860 nan 8.300 nan 0.000 0.444 90 Q N 3.688 122.847 119.800 -1.068 0.000 2.322 90 Q HA 0.678 5.013 4.340 -0.009 0.000 0.265 90 Q C -0.458 174.785 176.000 -1.262 0.000 0.985 90 Q CA -0.580 54.717 55.803 -0.844 0.000 0.849 90 Q CB 1.832 30.295 28.738 -0.459 0.000 1.274 90 Q HN 0.865 nan 8.270 nan 0.000 0.449 91 G N 1.413 109.746 108.800 -0.778 0.000 3.863 91 G HA2 0.137 4.091 3.960 -0.009 0.000 0.290 91 G HA3 0.137 4.091 3.960 -0.009 0.000 0.290 91 G C 0.296 175.003 174.900 -0.323 0.000 1.018 91 G CA -0.164 44.620 45.100 -0.526 0.000 0.824 91 G HN 0.576 nan 8.290 nan 0.000 0.507 92 S N 0.245 115.747 115.700 -0.330 0.000 2.388 92 S HA 0.099 4.563 4.470 -0.009 0.000 0.223 92 S C 0.663 174.949 174.600 -0.523 0.000 1.034 92 S CA 0.396 58.356 58.200 -0.400 0.000 0.963 92 S CB -0.010 62.881 63.200 -0.515 0.000 0.827 92 S HN 0.481 nan 8.310 nan 0.000 0.481 93 H N 0.143 119.144 119.070 -0.114 0.000 2.524 93 H HA 0.452 5.002 4.556 -0.010 0.000 0.353 93 H C -0.663 174.603 175.328 -0.105 0.000 1.136 93 H CA -0.716 55.278 56.048 -0.091 0.000 1.193 93 H CB 1.025 30.747 29.762 -0.067 0.000 1.558 93 H HN -0.061 nan 8.280 nan 0.000 0.515 94 V N 5.278 125.222 119.914 0.051 0.000 2.530 94 V HA 0.142 4.256 4.120 -0.009 0.000 0.282 94 V C -1.528 174.574 176.094 0.013 0.000 1.048 94 V CA -1.125 61.179 62.300 0.006 0.000 0.997 94 V CB 0.806 32.630 31.823 0.001 0.000 0.987 94 V HN 0.650 nan 8.190 nan 0.000 0.477 95 P HA 0.422 nan 4.420 nan 0.000 0.288 95 P C -2.916 174.358 177.300 -0.044 0.000 1.267 95 P CA -2.137 60.960 63.100 -0.006 0.000 0.815 95 P CB 1.123 32.830 31.700 0.011 0.000 0.989 96 P HA 0.119 nan 4.420 nan 0.000 0.268 96 P C -0.202 176.992 177.300 -0.177 0.000 1.205 96 P CA 0.523 63.478 63.100 -0.242 0.000 0.771 96 P CB 0.295 31.949 31.700 -0.077 0.000 0.858 97 T N -0.334 113.998 114.554 -0.370 0.000 2.900 97 T HA 0.685 5.030 4.350 -0.009 0.000 0.295 97 T C -0.770 173.823 174.700 -0.178 0.000 1.044 97 T CA -0.657 61.370 62.100 -0.121 0.000 0.995 97 T CB 0.754 69.593 68.868 -0.048 0.000 1.072 97 T HN -0.026 nan 8.240 nan 0.000 0.473 98 F N 0.539 120.557 119.950 0.114 0.000 2.432 98 F HA 0.696 5.214 4.527 -0.014 0.000 0.329 98 F C 1.299 177.171 175.800 0.120 0.000 1.076 98 F CA -0.399 57.701 58.000 0.167 0.000 1.018 98 F CB 1.449 40.506 39.000 0.095 0.000 1.201 98 F HN 1.001 nan 8.300 nan 0.000 0.489 99 G N 0.040 109.051 108.800 0.350 0.000 2.599 99 G HA2 0.384 4.338 3.960 -0.009 0.000 0.264 99 G HA3 0.384 4.338 3.960 -0.009 0.000 0.264 99 G C 0.946 176.056 174.900 0.349 0.000 1.200 99 G CA -0.308 44.945 45.100 0.255 0.000 0.896 99 G HN 0.927 nan 8.290 nan 0.000 0.536 100 G N -1.311 107.632 108.800 0.238 0.000 2.679 100 G HA2 0.460 4.414 3.960 -0.009 0.000 0.212 100 G HA3 0.460 4.414 3.960 -0.009 0.000 0.212 100 G C 0.983 175.997 174.900 0.190 0.000 1.137 100 G CA 0.971 46.205 45.100 0.223 0.000 0.787 100 G HN 1.967 nan 8.290 nan 0.000 0.534 101 G N -1.932 106.927 108.800 0.097 0.000 2.712 101 G HA2 0.157 4.112 3.960 -0.009 0.000 0.686 101 G HA3 0.157 4.112 3.960 -0.009 0.000 0.686 101 G C -0.609 174.235 174.900 -0.093 0.000 1.181 101 G CA -0.370 44.546 45.100 -0.307 0.000 0.762 101 G HN 0.592 nan 8.290 nan 0.000 0.641 102 T N 2.812 117.333 114.554 -0.056 0.000 2.847 102 T HA 0.501 4.845 4.350 -0.009 0.000 0.291 102 T C 0.148 174.904 174.700 0.093 0.000 0.998 102 T CA -0.686 61.453 62.100 0.066 0.000 0.967 102 T CB 1.233 70.193 68.868 0.153 0.000 0.954 102 T HN 0.606 nan 8.240 nan 0.000 0.441 103 K N 2.558 122.999 120.400 0.069 0.000 2.276 103 K HA 0.387 4.702 4.320 -0.009 0.000 0.285 103 K C -0.625 176.060 176.600 0.141 0.000 1.062 103 K CA -0.849 55.500 56.287 0.103 0.000 0.918 103 K CB 1.139 33.683 32.500 0.073 0.000 1.055 103 K HN 0.266 nan 8.250 nan 0.000 0.477 104 L N 4.178 125.524 121.223 0.205 0.000 2.260 104 L HA 0.178 4.513 4.340 -0.009 0.000 0.289 104 L C -0.434 176.532 176.870 0.160 0.000 1.057 104 L CA 0.460 55.407 54.840 0.177 0.000 0.811 104 L CB 0.385 42.594 42.059 0.251 0.000 1.184 104 L HN 0.589 nan 8.230 nan 0.000 0.429 105 E N 4.308 124.596 120.200 0.146 0.000 2.299 105 E HA 0.469 4.814 4.350 -0.009 0.000 0.260 105 E C -0.890 175.793 176.600 0.139 0.000 0.944 105 E CA -1.039 55.461 56.400 0.165 0.000 0.815 105 E CB 2.168 32.015 29.700 0.245 0.000 1.252 105 E HN 0.447 nan 8.360 nan 0.000 0.418 106 I N 1.946 122.588 120.570 0.120 0.000 2.371 106 I HA 0.114 4.278 4.170 -0.009 0.000 0.290 106 I C 0.090 176.235 176.117 0.047 0.000 1.028 106 I CA -0.523 60.809 61.300 0.054 0.000 1.345 106 I CB 0.599 38.596 38.000 -0.006 0.000 1.407 106 I HN 0.215 nan 8.210 nan 0.000 0.501 107 K N 7.808 128.218 120.400 0.018 0.000 2.218 107 K HA 0.442 4.756 4.320 -0.009 0.000 0.276 107 K C -0.479 175.987 176.600 -0.225 0.000 1.022 107 K CA -0.098 56.176 56.287 -0.022 0.000 0.946 107 K CB 0.726 33.249 32.500 0.039 0.000 1.000 107 K HN 0.716 nan 8.250 nan 0.000 0.468 108 R N 1.712 121.898 120.500 -0.522 0.000 2.766 108 R HA 0.752 5.087 4.340 -0.009 0.000 0.270 108 R C -1.180 174.885 176.300 -0.391 0.000 1.035 108 R CA -1.020 54.803 56.100 -0.462 0.000 0.911 108 R CB 0.497 30.479 30.300 -0.530 0.000 1.243 108 R HN 0.486 nan 8.270 nan 0.000 0.460 109 A N 0.892 123.603 122.820 -0.182 0.000 2.425 109 A HA 0.223 4.537 4.320 -0.009 0.000 0.242 109 A C -0.587 177.051 177.584 0.091 0.000 1.077 109 A CA -0.154 51.868 52.037 -0.025 0.000 0.781 109 A CB -0.139 18.861 19.000 0.001 0.000 1.020 109 A HN 0.670 nan 8.150 nan 0.000 0.494 110 D N 0.339 120.862 120.400 0.205 0.000 2.443 110 D HA 0.445 5.080 4.640 -0.009 0.000 0.239 110 D C 0.077 176.542 176.300 0.275 0.000 1.136 110 D CA 1.396 55.592 54.000 0.326 0.000 0.879 110 D CB 0.934 41.871 40.800 0.229 0.000 1.195 110 D HN 0.746 nan 8.370 nan 0.000 0.443 111 A N 1.049 124.091 122.820 0.371 0.000 2.381 111 A HA 0.678 4.993 4.320 -0.009 0.000 0.299 111 A C -0.377 177.391 177.584 0.306 0.000 1.049 111 A CA -0.708 51.498 52.037 0.280 0.000 0.715 111 A CB 1.418 20.562 19.000 0.239 0.000 1.222 111 A HN 0.550 nan 8.150 nan 0.000 0.428 112 A N 3.733 126.681 122.820 0.212 0.000 2.351 112 A HA 0.737 5.052 4.320 -0.009 0.000 0.257 112 A C -2.237 175.403 177.584 0.094 0.000 1.087 112 A CA -1.277 50.850 52.037 0.149 0.000 0.798 112 A CB -0.269 18.803 19.000 0.120 0.000 1.033 112 A HN 0.611 nan 8.150 nan 0.000 0.488 113 P HA 0.215 nan 4.420 nan 0.000 0.278 113 P C -0.579 176.759 177.300 0.063 0.000 1.238 113 P CA 0.004 63.139 63.100 0.060 0.000 0.794 113 P CB 0.780 32.393 31.700 -0.145 0.000 0.955 114 T N 1.938 116.556 114.554 0.106 0.000 2.738 114 T HA 0.289 4.633 4.350 -0.009 0.000 0.298 114 T C 0.115 174.868 174.700 0.089 0.000 0.962 114 T CA -0.278 61.870 62.100 0.080 0.000 0.972 114 T CB 0.210 69.129 68.868 0.085 0.000 0.928 114 T HN 0.081 nan 8.240 nan 0.000 0.474 115 V N 3.774 123.716 119.914 0.047 0.000 2.427 115 V HA 0.538 4.653 4.120 -0.009 0.000 0.286 115 V C 0.173 176.280 176.094 0.021 0.000 1.034 115 V CA -0.549 61.772 62.300 0.036 0.000 0.893 115 V CB 1.700 33.505 31.823 -0.030 0.000 0.982 115 V HN 0.891 nan 8.190 nan 0.000 0.452 116 S N 4.936 120.669 115.700 0.055 0.000 2.521 116 S HA 0.701 5.165 4.470 -0.009 0.000 0.295 116 S C -0.658 173.823 174.600 -0.198 0.000 1.098 116 S CA -0.423 57.732 58.200 -0.075 0.000 0.999 116 S CB 1.871 65.116 63.200 0.076 0.000 1.034 116 S HN 0.670 nan 8.310 nan 0.000 0.483 117 I N 2.635 122.954 120.570 -0.418 0.000 2.569 117 I HA 0.638 4.802 4.170 -0.009 0.000 0.296 117 I C -1.910 173.838 176.117 -0.616 0.000 1.028 117 I CA -1.079 60.044 61.300 -0.294 0.000 1.082 117 I CB 1.061 39.021 38.000 -0.067 0.000 1.264 117 I HN 0.548 nan 8.210 nan 0.000 0.429 118 F N 7.633 127.510 119.950 -0.123 0.000 2.518 118 F HA 0.551 5.073 4.527 -0.009 0.000 0.323 118 F C -2.153 173.445 175.800 -0.336 0.000 1.129 118 F CA -2.070 55.800 58.000 -0.217 0.000 0.920 118 F CB 1.497 40.379 39.000 -0.197 0.000 1.160 118 F HN 0.250 nan 8.300 nan 0.000 0.440 119 P HA 0.231 nan 4.420 nan 0.000 0.274 119 P C -2.739 174.368 177.300 -0.322 0.000 1.246 119 P CA -1.623 61.072 63.100 -0.674 0.000 0.795 119 P CB 0.244 31.310 31.700 -1.056 0.000 1.006 120 P HA 0.033 nan 4.420 nan 0.000 0.268 120 P C 0.273 177.449 177.300 -0.206 0.000 1.205 120 P CA 0.273 63.172 63.100 -0.335 0.000 0.771 120 P CB 0.131 31.487 31.700 -0.572 0.000 0.858 121 S N 0.991 116.599 115.700 -0.153 0.000 2.593 121 S HA 0.068 4.533 4.470 -0.009 0.000 0.269 121 S C 1.481 176.033 174.600 -0.079 0.000 1.334 121 S CA 0.186 58.329 58.200 -0.096 0.000 1.015 121 S CB 0.375 63.527 63.200 -0.081 0.000 0.912 121 S HN 0.491 nan 8.310 nan 0.000 0.541 122 S N 1.173 116.846 115.700 -0.044 0.000 2.382 122 S HA -0.178 4.287 4.470 -0.009 0.000 0.228 122 S C 1.337 175.918 174.600 -0.031 0.000 1.027 122 S CA 1.214 59.399 58.200 -0.025 0.000 0.991 122 S CB -0.823 62.373 63.200 -0.007 0.000 0.823 122 S HN 0.811 nan 8.310 nan 0.000 0.469 123 E N 1.468 121.646 120.200 -0.037 0.000 2.110 123 E HA -0.128 4.216 4.350 -0.009 0.000 0.193 123 E C 2.231 178.803 176.600 -0.046 0.000 0.988 123 E CA 1.297 57.676 56.400 -0.036 0.000 0.804 123 E CB -0.330 29.348 29.700 -0.036 0.000 0.745 123 E HN 0.753 nan 8.360 nan 0.000 0.458 124 Q N 0.245 120.005 119.800 -0.066 0.000 2.123 124 Q HA -0.091 4.244 4.340 -0.009 0.000 0.199 124 Q C 2.045 178.001 176.000 -0.074 0.000 0.966 124 Q CA 0.794 56.549 55.803 -0.079 0.000 0.845 124 Q CB 0.013 28.684 28.738 -0.112 0.000 0.907 124 Q HN 0.308 nan 8.270 nan 0.000 0.439 125 L N 0.000 121.178 121.223 -0.075 0.000 2.131 125 L HA -0.181 4.154 4.340 -0.009 0.000 0.210 125 L C 2.383 179.240 176.870 -0.022 0.000 1.092 125 L CA 1.321 56.130 54.840 -0.051 0.000 0.759 125 L CB -0.502 41.540 42.059 -0.028 0.000 0.903 125 L HN 0.244 nan 8.230 nan 0.000 0.435 126 T N -1.158 113.383 114.554 -0.021 0.000 2.833 126 T HA -0.136 4.208 4.350 -0.009 0.000 0.269 126 T C 1.805 176.496 174.700 -0.014 0.000 1.054 126 T CA 1.535 63.627 62.100 -0.012 0.000 1.135 126 T CB -0.054 68.806 68.868 -0.013 0.000 0.869 126 T HN 0.254 nan 8.240 nan 0.000 0.466 127 S N -0.115 115.571 115.700 -0.023 0.000 2.671 127 S HA 0.370 4.835 4.470 -0.009 0.000 0.220 127 S C 1.618 176.205 174.600 -0.021 0.000 0.951 127 S CA 0.391 58.578 58.200 -0.022 0.000 0.932 127 S CB 0.059 63.242 63.200 -0.028 0.000 0.777 127 S HN 0.723 nan 8.310 nan 0.000 0.508 128 G N 0.907 109.697 108.800 -0.018 0.000 2.143 128 G HA2 -0.158 3.797 3.960 -0.009 0.000 0.249 128 G HA3 -0.158 3.797 3.960 -0.009 0.000 0.249 128 G C 0.212 175.099 174.900 -0.021 0.000 0.981 128 G CA -0.184 44.909 45.100 -0.011 0.000 0.665 128 G HN 0.832 nan 8.290 nan 0.000 0.528 129 G N -1.264 107.510 108.800 -0.044 0.000 2.568 129 G HA2 0.929 4.884 3.960 -0.009 0.000 0.313 129 G HA3 0.929 4.884 3.960 -0.009 0.000 0.313 129 G C -0.453 174.374 174.900 -0.121 0.000 1.227 129 G CA -0.166 44.893 45.100 -0.067 0.000 0.979 129 G HN 1.713 nan 8.290 nan 0.000 0.486 130 A N 0.261 122.982 122.820 -0.164 0.000 2.547 130 A HA 0.676 4.991 4.320 -0.009 0.000 0.279 130 A C -0.474 176.922 177.584 -0.314 0.000 1.088 130 A CA -0.417 51.429 52.037 -0.318 0.000 0.796 130 A CB 1.076 19.824 19.000 -0.421 0.000 1.308 130 A HN 0.739 nan 8.150 nan 0.000 0.415 131 S N 1.047 116.563 115.700 -0.308 0.000 2.449 131 S HA 0.595 5.060 4.470 -0.009 0.000 0.310 131 S C -0.130 174.287 174.600 -0.306 0.000 1.096 131 S CA -0.492 57.541 58.200 -0.279 0.000 1.095 131 S CB 1.448 64.524 63.200 -0.205 0.000 1.007 131 S HN 0.667 nan 8.310 nan 0.000 0.474 132 V N 3.998 123.709 119.914 -0.339 0.000 2.394 132 V HA 0.500 4.614 4.120 -0.009 0.000 0.282 132 V C -0.154 175.864 176.094 -0.127 0.000 1.031 132 V CA -0.640 61.521 62.300 -0.231 0.000 0.881 132 V CB 1.419 33.105 31.823 -0.229 0.000 0.982 132 V HN 0.641 nan 8.190 nan 0.000 0.451 133 V N 3.718 123.658 119.914 0.043 0.000 2.581 133 V HA 0.481 4.595 4.120 -0.009 0.000 0.303 133 V C -0.301 175.893 176.094 0.166 0.000 1.041 133 V CA -0.477 61.847 62.300 0.041 0.000 0.907 133 V CB 1.903 33.585 31.823 -0.236 0.000 0.994 133 V HN 1.017 nan 8.190 nan 0.000 0.442 134 c N 5.996 124.671 118.600 0.126 0.000 2.364 134 c HA 0.743 5.308 4.570 -0.009 0.000 0.324 134 c C -0.966 173.100 174.090 -0.040 0.000 1.234 134 c CA -0.634 55.710 56.329 0.025 0.000 1.417 134 c CB -0.113 42.357 42.510 -0.067 0.000 2.101 134 c HN 0.666 nan 8.230 nan 0.000 0.466 135 F N 5.633 125.694 119.950 0.185 0.000 2.436 135 F HA 0.698 5.220 4.527 -0.009 0.000 0.340 135 F C -0.064 175.795 175.800 0.098 0.000 1.113 135 F CA -0.991 57.096 58.000 0.145 0.000 1.022 135 F CB 1.476 40.594 39.000 0.196 0.000 1.128 135 F HN 0.301 nan 8.300 nan 0.000 0.466 136 L N 5.003 126.413 121.223 0.312 0.000 2.353 136 L HA 0.431 4.765 4.340 -0.009 0.000 0.270 136 L C -0.571 176.529 176.870 0.382 0.000 1.003 136 L CA -0.289 54.691 54.840 0.233 0.000 0.862 136 L CB 0.618 42.727 42.059 0.082 0.000 1.221 136 L HN 0.447 nan 8.230 nan 0.000 0.430 137 N N 2.625 121.503 118.700 0.297 0.000 2.384 137 N HA 0.388 5.122 4.740 -0.009 0.000 0.301 137 N C -0.299 175.337 175.510 0.209 0.000 1.133 137 N CA -0.699 52.487 53.050 0.226 0.000 0.853 137 N CB 1.447 39.997 38.487 0.105 0.000 1.241 137 N HN 0.405 nan 8.380 nan 0.000 0.502 138 N N 0.372 119.114 118.700 0.069 0.000 2.696 138 N HA -0.200 4.535 4.740 -0.009 0.000 0.256 138 N C -1.016 174.567 175.510 0.123 0.000 1.031 138 N CA 0.766 53.833 53.050 0.029 0.000 0.730 138 N CB -1.330 37.184 38.487 0.044 0.000 0.894 138 N HN 0.458 nan 8.380 nan 0.000 0.544 139 F N -1.148 118.873 119.950 0.119 0.000 2.594 139 F HA 0.842 5.364 4.527 -0.009 0.000 0.335 139 F C -0.485 175.496 175.800 0.302 0.000 1.058 139 F CA -1.375 56.685 58.000 0.100 0.000 0.981 139 F CB 1.232 40.142 39.000 -0.149 0.000 1.289 139 F HN 0.018 nan 8.300 nan 0.000 0.490 140 Y N 1.694 122.293 120.300 0.497 0.000 2.474 140 Y HA 0.469 5.014 4.550 -0.009 0.000 0.326 140 Y C -3.003 173.218 175.900 0.534 0.000 1.160 140 Y CA -2.207 56.178 58.100 0.475 0.000 1.056 140 Y CB 2.220 40.845 38.460 0.275 0.000 1.330 140 Y HN 0.560 nan 8.280 nan 0.000 0.447 141 P HA 0.105 nan 4.420 nan 0.000 0.277 141 P C -0.092 177.151 177.300 -0.094 0.000 1.276 141 P CA -0.096 62.564 63.100 -0.733 0.000 0.788 141 P CB 1.267 32.657 31.700 -0.517 0.000 1.114 142 K N -0.327 119.807 120.400 -0.444 0.000 2.211 142 K HA -0.102 4.212 4.320 -0.009 0.000 0.203 142 K C -0.264 176.344 176.600 0.014 0.000 1.050 142 K CA 0.907 56.953 56.287 -0.402 0.000 0.945 142 K CB -0.592 31.259 32.500 -1.082 0.000 0.732 142 K HN 0.415 nan 8.250 nan 0.000 0.451 143 D N 1.064 121.432 120.400 -0.053 0.000 2.412 143 D HA 0.110 4.744 4.640 -0.009 0.000 0.257 143 D C -0.458 175.900 176.300 0.097 0.000 1.217 143 D CA 0.665 54.651 54.000 -0.025 0.000 0.897 143 D CB 0.607 41.360 40.800 -0.077 0.000 1.132 143 D HN 0.180 nan 8.370 nan 0.000 0.493 144 I N 1.934 122.557 120.570 0.088 0.000 2.842 144 I HA 0.263 4.428 4.170 -0.009 0.000 0.297 144 I C -1.854 174.312 176.117 0.083 0.000 1.380 144 I CA -0.788 60.551 61.300 0.065 0.000 1.018 144 I CB 1.870 39.771 38.000 -0.165 0.000 1.311 144 I HN 0.243 nan 8.210 nan 0.000 0.439 145 N N 6.387 125.110 118.700 0.039 0.000 2.399 145 N HA 0.481 5.216 4.740 -0.009 0.000 0.280 145 N C -2.006 173.509 175.510 0.008 0.000 1.008 145 N CA -0.246 52.835 53.050 0.053 0.000 0.894 145 N CB 2.254 40.761 38.487 0.032 0.000 1.273 145 N HN 0.346 nan 8.380 nan 0.000 0.486 146 V N 3.719 123.647 119.914 0.023 0.000 2.459 146 V HA 0.481 4.596 4.120 -0.009 0.000 0.295 146 V C -0.172 175.895 176.094 -0.045 0.000 1.029 146 V CA -0.614 61.648 62.300 -0.062 0.000 0.874 146 V CB 1.661 33.427 31.823 -0.095 0.000 0.985 146 V HN 0.537 nan 8.190 nan 0.000 0.438 147 K N 3.315 123.647 120.400 -0.113 0.000 2.371 147 K HA 0.493 4.807 4.320 -0.009 0.000 0.251 147 K C -1.679 174.843 176.600 -0.129 0.000 0.934 147 K CA -0.601 55.662 56.287 -0.039 0.000 0.798 147 K CB 2.631 35.127 32.500 -0.006 0.000 1.204 147 K HN 0.535 nan 8.250 nan 0.000 0.427 148 W N 2.053 123.364 121.300 0.018 0.000 2.469 148 W HA 0.364 5.018 4.660 -0.009 0.000 0.320 148 W C -0.057 176.464 176.519 0.003 0.000 1.086 148 W CA -0.434 56.927 57.345 0.027 0.000 1.211 148 W CB 1.357 30.846 29.460 0.047 0.000 1.298 148 W HN 0.181 nan 8.180 nan 0.000 0.525 149 K N 4.186 124.724 120.400 0.229 0.000 2.397 149 K HA 0.553 4.867 4.320 -0.009 0.000 0.253 149 K C -0.944 175.678 176.600 0.036 0.000 0.932 149 K CA -0.818 55.520 56.287 0.086 0.000 0.795 149 K CB 2.091 34.598 32.500 0.012 0.000 1.159 149 K HN 0.343 nan 8.250 nan 0.000 0.424 150 I N 3.039 123.548 120.570 -0.103 0.000 2.354 150 I HA 0.086 4.251 4.170 -0.009 0.000 0.286 150 I C -0.491 175.407 176.117 -0.364 0.000 1.007 150 I CA -0.421 60.670 61.300 -0.348 0.000 1.167 150 I CB 1.273 38.998 38.000 -0.458 0.000 1.320 150 I HN 0.679 nan 8.210 nan 0.000 0.458 151 D N 5.715 125.913 120.400 -0.337 0.000 2.686 151 D HA -0.193 4.442 4.640 -0.009 0.000 0.235 151 D C 1.158 177.374 176.300 -0.139 0.000 1.160 151 D CA 1.595 55.466 54.000 -0.214 0.000 0.645 151 D CB -0.729 39.968 40.800 -0.172 0.000 1.039 151 D HN 1.143 nan 8.370 nan 0.000 0.423 152 G N -0.930 107.803 108.800 -0.112 0.000 2.184 152 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.264 152 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.264 152 G C 0.275 175.138 174.900 -0.061 0.000 0.975 152 G CA 0.747 45.804 45.100 -0.071 0.000 0.642 152 G HN 0.978 nan 8.290 nan 0.000 0.536 153 S N -0.036 115.616 115.700 -0.080 0.000 2.473 153 S HA 0.588 5.053 4.470 -0.009 0.000 0.307 153 S C 0.068 174.647 174.600 -0.036 0.000 1.094 153 S CA -0.383 57.781 58.200 -0.060 0.000 1.070 153 S CB 1.262 64.414 63.200 -0.080 0.000 1.019 153 S HN 0.354 nan 8.310 nan 0.000 0.480 154 E N 1.847 122.045 120.200 -0.004 0.000 2.392 154 E HA 0.307 4.651 4.350 -0.009 0.000 0.264 154 E C -0.183 176.441 176.600 0.039 0.000 1.024 154 E CA -0.066 56.354 56.400 0.033 0.000 0.903 154 E CB 0.561 30.282 29.700 0.036 0.000 0.963 154 E HN 0.401 nan 8.360 nan 0.000 0.432 155 R N 1.759 122.310 120.500 0.085 0.000 2.510 155 R HA 0.105 4.440 4.340 -0.009 0.000 0.287 155 R C -0.473 175.895 176.300 0.113 0.000 1.084 155 R CA -0.169 55.975 56.100 0.072 0.000 0.934 155 R CB 0.807 31.133 30.300 0.044 0.000 1.201 155 R HN 0.407 nan 8.270 nan 0.000 0.431 156 Q N 1.782 121.631 119.800 0.083 0.000 2.391 156 Q HA 0.194 4.529 4.340 -0.009 0.000 0.243 156 Q C -0.299 175.732 176.000 0.051 0.000 0.874 156 Q CA 0.082 55.942 55.803 0.095 0.000 0.950 156 Q CB 0.485 29.277 28.738 0.090 0.000 1.103 156 Q HN 0.645 nan 8.270 nan 0.000 0.544 157 N N 0.402 119.121 118.700 0.032 0.000 2.454 157 N HA 0.103 4.837 4.740 -0.009 0.000 0.260 157 N C 0.593 176.095 175.510 -0.013 0.000 1.218 157 N CA 0.847 53.906 53.050 0.015 0.000 0.904 157 N CB 0.295 38.791 38.487 0.016 0.000 1.065 157 N HN 0.366 nan 8.380 nan 0.000 0.462 158 G N 1.438 110.226 108.800 -0.020 0.000 2.157 158 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.248 158 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.248 158 G C -0.124 174.722 174.900 -0.090 0.000 0.979 158 G CA -0.117 44.951 45.100 -0.053 0.000 0.650 158 G HN 0.494 nan 8.290 nan 0.000 0.529 159 V N 1.067 120.948 119.914 -0.055 0.000 2.439 159 V HA 0.712 4.826 4.120 -0.009 0.000 0.282 159 V C 0.087 176.179 176.094 -0.003 0.000 1.039 159 V CA -0.693 61.577 62.300 -0.052 0.000 0.913 159 V CB 1.576 33.426 31.823 0.046 0.000 0.983 159 V HN 0.234 nan 8.190 nan 0.000 0.460 160 L N 5.264 126.478 121.223 -0.015 0.000 2.325 160 L HA 0.505 4.839 4.340 -0.009 0.000 0.281 160 L C -0.122 176.728 176.870 -0.033 0.000 1.004 160 L CA -0.070 54.764 54.840 -0.011 0.000 0.823 160 L CB 1.296 43.341 42.059 -0.023 0.000 1.236 160 L HN 0.599 nan 8.230 nan 0.000 0.415 161 N N 1.180 119.829 118.700 -0.084 0.000 2.361 161 N HA 0.734 5.469 4.740 -0.009 0.000 0.302 161 N C -1.044 174.205 175.510 -0.435 0.000 1.074 161 N CA -0.490 52.367 53.050 -0.320 0.000 0.850 161 N CB 1.968 40.186 38.487 -0.449 0.000 1.228 161 N HN 0.483 nan 8.380 nan 0.000 0.491 162 S N 1.349 116.712 115.700 -0.560 0.000 2.548 162 S HA 0.505 4.970 4.470 -0.009 0.000 0.276 162 S C -1.844 172.546 174.600 -0.350 0.000 1.129 162 S CA -0.662 57.365 58.200 -0.287 0.000 0.931 162 S CB 0.816 63.988 63.200 -0.046 0.000 1.068 162 S HN 0.471 nan 8.310 nan 0.000 0.480 163 W N 2.998 124.375 121.300 0.129 0.000 2.666 163 W HA 0.375 5.030 4.660 -0.009 0.000 0.334 163 W C 0.461 177.052 176.519 0.120 0.000 1.051 163 W CA -0.760 56.672 57.345 0.145 0.000 1.224 163 W CB 1.666 31.209 29.460 0.139 0.000 1.405 163 W HN 0.777 nan 8.180 nan 0.000 0.513 164 T N -1.219 113.524 114.554 0.314 0.000 2.847 164 T HA 0.230 4.575 4.350 -0.009 0.000 0.279 164 T C -0.168 174.680 174.700 0.247 0.000 0.984 164 T CA -0.400 61.820 62.100 0.199 0.000 0.988 164 T CB 1.718 70.642 68.868 0.093 0.000 1.040 164 T HN 0.137 nan 8.240 nan 0.000 0.528 165 D N -0.074 120.419 120.400 0.155 0.000 2.414 165 D HA 0.190 4.824 4.640 -0.009 0.000 0.251 165 D C 0.175 176.478 176.300 0.005 0.000 1.252 165 D CA -0.286 53.806 54.000 0.154 0.000 0.999 165 D CB 0.492 41.347 40.800 0.091 0.000 1.093 165 D HN 0.687 nan 8.370 nan 0.000 0.515 166 Q N 0.714 120.441 119.800 -0.122 0.000 2.300 166 Q HA 0.000 4.335 4.340 -0.009 0.000 0.280 166 Q C -0.910 174.932 176.000 -0.264 0.000 1.033 166 Q CA -0.092 55.408 55.803 -0.506 0.000 0.903 166 Q CB 0.500 28.999 28.738 -0.400 0.000 1.195 166 Q HN 0.311 nan 8.270 nan 0.000 0.386 167 D N 1.503 121.732 120.400 -0.285 0.000 2.401 167 D HA -0.028 4.607 4.640 -0.009 0.000 0.254 167 D C 0.767 176.993 176.300 -0.125 0.000 1.192 167 D CA 0.380 54.284 54.000 -0.161 0.000 0.885 167 D CB 0.822 41.534 40.800 -0.146 0.000 1.147 167 D HN 0.597 nan 8.370 nan 0.000 0.478 168 S N 3.687 119.338 115.700 -0.081 0.000 2.507 168 S HA -0.149 4.316 4.470 -0.009 0.000 0.235 168 S C 1.631 176.198 174.600 -0.055 0.000 0.988 168 S CA 0.301 58.466 58.200 -0.058 0.000 0.944 168 S CB 0.024 63.203 63.200 -0.036 0.000 0.762 168 S HN 0.397 nan 8.310 nan 0.000 0.526 169 K N 2.344 122.707 120.400 -0.061 0.000 2.063 169 K HA -0.025 4.290 4.320 -0.009 0.000 0.204 169 K C 0.730 177.295 176.600 -0.059 0.000 1.039 169 K CA 1.807 58.063 56.287 -0.052 0.000 0.957 169 K CB -0.333 32.140 32.500 -0.046 0.000 0.764 169 K HN 0.584 nan 8.250 nan 0.000 0.447 170 D N -1.289 119.067 120.400 -0.073 0.000 2.479 170 D HA 0.121 4.755 4.640 -0.009 0.000 0.218 170 D C -0.211 176.024 176.300 -0.109 0.000 1.177 170 D CA -0.013 53.941 54.000 -0.076 0.000 0.830 170 D CB 0.427 41.193 40.800 -0.056 0.000 1.014 170 D HN 0.015 nan 8.370 nan 0.000 0.503 171 S N -0.822 114.798 115.700 -0.135 0.000 3.445 171 S HA -0.207 4.258 4.470 -0.009 0.000 0.319 171 S C 0.686 175.159 174.600 -0.212 0.000 1.209 171 S CA 1.228 59.321 58.200 -0.180 0.000 0.934 171 S CB -2.578 60.518 63.200 -0.173 0.000 0.999 171 S HN 0.836 nan 8.310 nan 0.000 0.582 172 T N -1.433 113.001 114.554 -0.200 0.000 2.897 172 T HA 0.735 5.080 4.350 -0.009 0.000 0.278 172 T C -0.221 174.205 174.700 -0.457 0.000 0.981 172 T CA -0.613 61.389 62.100 -0.163 0.000 0.973 172 T CB 0.918 69.744 68.868 -0.070 0.000 1.092 172 T HN 0.165 nan 8.240 nan 0.000 0.543 173 Y N -0.833 119.274 120.300 -0.322 0.000 2.587 173 Y HA 0.669 5.214 4.550 -0.009 0.000 0.337 173 Y C 0.528 176.005 175.900 -0.705 0.000 1.065 173 Y CA -0.811 57.003 58.100 -0.477 0.000 1.126 173 Y CB 2.577 40.680 38.460 -0.595 0.000 1.279 173 Y HN 0.762 nan 8.280 nan 0.000 0.489 174 S N 2.043 117.645 115.700 -0.163 0.000 2.569 174 S HA 0.708 5.173 4.470 -0.009 0.000 0.280 174 S C -1.412 173.334 174.600 0.243 0.000 1.111 174 S CA -0.880 57.326 58.200 0.011 0.000 0.887 174 S CB 1.922 65.130 63.200 0.012 0.000 1.095 174 S HN 0.637 nan 8.310 nan 0.000 0.476 175 M N 2.012 121.820 119.600 0.347 0.000 2.433 175 M HA 0.603 5.078 4.480 -0.009 0.000 0.290 175 M C -1.558 174.832 176.300 0.150 0.000 1.173 175 M CA -0.293 55.105 55.300 0.165 0.000 0.905 175 M CB 2.076 34.778 32.600 0.170 0.000 1.692 175 M HN 0.616 nan 8.290 nan 0.000 0.462 176 S N 1.959 117.679 115.700 0.033 0.000 2.500 176 S HA 0.730 5.195 4.470 -0.009 0.000 0.301 176 S C -1.471 173.119 174.600 -0.017 0.000 1.092 176 S CA -0.432 57.867 58.200 0.166 0.000 1.030 176 S CB 1.780 65.147 63.200 0.279 0.000 1.031 176 S HN 0.719 nan 8.310 nan 0.000 0.483 177 S N 2.979 118.712 115.700 0.055 0.000 2.647 177 S HA 0.659 5.124 4.470 -0.009 0.000 0.300 177 S C -1.172 173.580 174.600 0.254 0.000 1.129 177 S CA -0.402 57.884 58.200 0.142 0.000 1.029 177 S CB 1.201 64.533 63.200 0.221 0.000 1.007 177 S HN 0.734 nan 8.310 nan 0.000 0.484 178 T N 5.004 119.622 114.554 0.107 0.000 2.812 178 T HA 0.472 4.816 4.350 -0.009 0.000 0.282 178 T C -0.977 173.571 174.700 -0.255 0.000 0.990 178 T CA -0.414 61.654 62.100 -0.053 0.000 0.960 178 T CB 1.105 69.921 68.868 -0.087 0.000 0.948 178 T HN 0.536 nan 8.240 nan 0.000 0.438 179 L N 3.938 124.794 121.223 -0.613 0.000 2.265 179 L HA 0.601 4.935 4.340 -0.009 0.000 0.289 179 L C -0.315 176.290 176.870 -0.443 0.000 1.033 179 L CA 0.185 54.563 54.840 -0.769 0.000 0.814 179 L CB 1.037 42.180 42.059 -1.526 0.000 1.203 179 L HN 0.548 nan 8.230 nan 0.000 0.423 180 T N 6.656 121.046 114.554 -0.273 0.000 2.779 180 T HA 0.671 5.016 4.350 -0.009 0.000 0.280 180 T C -0.293 174.334 174.700 -0.122 0.000 0.987 180 T CA -0.271 61.717 62.100 -0.185 0.000 0.966 180 T CB 0.728 69.516 68.868 -0.133 0.000 0.933 180 T HN 0.474 nan 8.240 nan 0.000 0.442 181 L N 1.974 123.141 121.223 -0.092 0.000 2.303 181 L HA 0.654 4.988 4.340 -0.009 0.000 0.256 181 L C 0.814 177.683 176.870 -0.002 0.000 1.034 181 L CA -1.359 53.476 54.840 -0.009 0.000 0.832 181 L CB 2.114 44.221 42.059 0.081 0.000 1.403 181 L HN 0.615 nan 8.230 nan 0.000 0.419 182 T N -2.836 111.739 114.554 0.035 0.000 2.882 182 T HA 0.136 4.480 4.350 -0.009 0.000 0.287 182 T C 0.765 175.506 174.700 0.067 0.000 1.014 182 T CA -0.572 61.546 62.100 0.030 0.000 1.049 182 T CB 1.589 70.476 68.868 0.032 0.000 1.001 182 T HN 0.616 nan 8.240 nan 0.000 0.525 183 K N 1.224 121.654 120.400 0.051 0.000 2.074 183 K HA -0.212 4.103 4.320 -0.009 0.000 0.209 183 K C 1.732 178.409 176.600 0.128 0.000 1.048 183 K CA 2.326 58.670 56.287 0.095 0.000 0.926 183 K CB -1.021 31.512 32.500 0.055 0.000 0.713 183 K HN 0.858 nan 8.250 nan 0.000 0.444 184 D N -0.217 120.228 120.400 0.075 0.000 2.092 184 D HA -0.219 4.416 4.640 -0.009 0.000 0.193 184 D C 1.847 178.180 176.300 0.055 0.000 0.994 184 D CA 1.682 55.713 54.000 0.051 0.000 0.828 184 D CB -0.258 40.559 40.800 0.029 0.000 0.963 184 D HN 0.385 nan 8.370 nan 0.000 0.450 185 E N -1.064 119.189 120.200 0.088 0.000 2.051 185 E HA -0.221 4.124 4.350 -0.009 0.000 0.192 185 E C 1.955 178.675 176.600 0.201 0.000 0.991 185 E CA 1.106 57.578 56.400 0.120 0.000 0.799 185 E CB -0.763 29.032 29.700 0.158 0.000 0.748 185 E HN 0.565 nan 8.360 nan 0.000 0.449 186 Y N 1.887 122.259 120.300 0.120 0.000 2.165 186 Y HA -0.196 4.349 4.550 -0.009 0.000 0.286 186 Y C 1.664 177.666 175.900 0.170 0.000 1.155 186 Y CA 2.319 60.523 58.100 0.174 0.000 1.164 186 Y CB -0.246 38.230 38.460 0.028 0.000 0.978 186 Y HN 0.259 nan 8.280 nan 0.000 0.513 187 E N -0.851 119.334 120.200 -0.026 0.000 2.502 187 E HA -0.068 4.277 4.350 -0.009 0.000 0.194 187 E C 1.819 178.325 176.600 -0.156 0.000 1.062 187 E CA 0.289 56.603 56.400 -0.144 0.000 0.867 187 E CB -0.097 29.595 29.700 -0.014 0.000 0.888 187 E HN 0.214 nan 8.360 nan 0.000 0.510 188 R N 0.656 121.040 120.500 -0.193 0.000 2.210 188 R HA 0.104 4.439 4.340 -0.009 0.000 0.203 188 R C 0.173 176.156 176.300 -0.528 0.000 1.010 188 R CA 0.691 56.578 56.100 -0.355 0.000 1.008 188 R CB 0.145 30.178 30.300 -0.445 0.000 0.923 188 R HN 0.229 nan 8.270 nan 0.000 0.469 189 H N -1.710 117.302 119.070 -0.097 0.000 2.710 189 H HA 0.257 4.808 4.556 -0.009 0.000 0.361 189 H C -0.013 175.174 175.328 -0.235 0.000 1.175 189 H CA -0.661 55.276 56.048 -0.186 0.000 1.206 189 H CB 1.731 31.326 29.762 -0.279 0.000 1.750 189 H HN 0.022 nan 8.280 nan 0.000 0.553 190 N N 0.001 118.607 118.700 -0.157 0.000 2.564 190 N HA -0.013 4.722 4.740 -0.009 0.000 0.202 190 N C -0.520 174.811 175.510 -0.299 0.000 1.052 190 N CA 0.195 53.127 53.050 -0.196 0.000 0.872 190 N CB 0.802 39.205 38.487 -0.140 0.000 1.303 190 N HN 0.272 nan 8.380 nan 0.000 0.440 191 S N 0.552 116.029 115.700 -0.371 0.000 2.442 191 S HA 0.421 4.885 4.470 -0.009 0.000 0.297 191 S C -1.379 172.915 174.600 -0.510 0.000 1.131 191 S CA -0.375 57.625 58.200 -0.333 0.000 1.092 191 S CB 0.816 63.900 63.200 -0.193 0.000 0.998 191 S HN 0.180 nan 8.310 nan 0.000 0.478 192 Y N 1.289 121.554 120.300 -0.058 0.000 2.326 192 Y HA 0.416 4.961 4.550 -0.009 0.000 0.331 192 Y C 0.511 176.549 175.900 0.230 0.000 0.962 192 Y CA -0.615 57.589 58.100 0.174 0.000 1.167 192 Y CB 1.722 40.386 38.460 0.340 0.000 1.148 192 Y HN 0.441 nan 8.280 nan 0.000 0.463 193 T N 2.737 117.465 114.554 0.291 0.000 2.824 193 T HA 0.273 4.617 4.350 -0.009 0.000 0.282 193 T C -1.103 173.527 174.700 -0.116 0.000 0.993 193 T CA -0.536 61.622 62.100 0.097 0.000 0.967 193 T CB 1.016 69.890 68.868 0.011 0.000 0.960 193 T HN 0.720 nan 8.240 nan 0.000 0.441 194 c N 4.163 122.534 118.600 -0.382 0.000 2.255 194 c HA 0.596 5.161 4.570 -0.009 0.000 0.326 194 c C 0.091 173.932 174.090 -0.414 0.000 1.258 194 c CA -0.466 55.376 56.329 -0.811 0.000 1.676 194 c CB -0.953 41.078 42.510 -0.799 0.000 2.314 194 c HN 1.000 nan 8.230 nan 0.000 0.509 195 E N 4.167 124.149 120.200 -0.364 0.000 2.191 195 E HA 0.658 5.003 4.350 -0.009 0.000 0.263 195 E C -0.863 175.628 176.600 -0.181 0.000 0.881 195 E CA -0.296 55.982 56.400 -0.204 0.000 0.757 195 E CB 1.569 31.191 29.700 -0.131 0.000 1.147 195 E HN 0.883 nan 8.360 nan 0.000 0.414 196 A N 3.528 126.261 122.820 -0.146 0.000 2.318 196 A HA 0.531 4.846 4.320 -0.009 0.000 0.324 196 A C -0.532 177.009 177.584 -0.071 0.000 1.170 196 A CA -0.577 51.385 52.037 -0.126 0.000 0.810 196 A CB 1.643 20.541 19.000 -0.169 0.000 1.198 196 A HN 0.545 nan 8.150 nan 0.000 0.484 197 T N 2.408 116.936 114.554 -0.043 0.000 2.756 197 T HA 0.534 4.879 4.350 -0.009 0.000 0.290 197 T C -0.869 173.852 174.700 0.035 0.000 0.985 197 T CA 0.182 62.277 62.100 -0.009 0.000 0.955 197 T CB 0.182 69.042 68.868 -0.013 0.000 0.930 197 T HN 0.743 nan 8.240 nan 0.000 0.451 198 H N 1.437 120.458 119.070 -0.083 0.000 2.851 198 H HA 0.352 4.902 4.556 -0.009 0.000 0.372 198 H C 1.003 176.309 175.328 -0.036 0.000 1.158 198 H CA -1.056 54.942 56.048 -0.082 0.000 1.159 198 H CB 1.482 31.170 29.762 -0.122 0.000 1.757 198 H HN 0.494 nan 8.280 nan 0.000 0.546 199 K N 0.830 120.951 120.400 -0.465 0.000 2.442 199 K HA -0.136 4.179 4.320 -0.009 0.000 0.199 199 K C 0.834 177.344 176.600 -0.149 0.000 1.044 199 K CA 1.885 58.010 56.287 -0.272 0.000 0.941 199 K CB -0.139 32.194 32.500 -0.279 0.000 0.759 199 K HN 0.589 nan 8.250 nan 0.000 0.472 200 T N -2.491 112.009 114.554 -0.090 0.000 3.072 200 T HA -0.004 4.341 4.350 -0.009 0.000 0.266 200 T C 0.740 175.479 174.700 0.064 0.000 1.127 200 T CA 0.229 62.376 62.100 0.077 0.000 1.107 200 T CB 0.119 69.141 68.868 0.257 0.000 0.910 200 T HN 0.175 nan 8.240 nan 0.000 0.513 201 S N 0.280 116.006 115.700 0.043 0.000 2.540 201 S HA 0.462 4.927 4.470 -0.009 0.000 0.275 201 S C 1.013 175.618 174.600 0.009 0.000 1.123 201 S CA -0.188 58.030 58.200 0.030 0.000 0.907 201 S CB 1.775 64.997 63.200 0.037 0.000 1.081 201 S HN 0.368 nan 8.310 nan 0.000 0.476 202 T N 0.364 114.921 114.554 0.004 0.000 3.055 202 T HA 0.148 4.493 4.350 -0.009 0.000 0.265 202 T C 0.862 175.559 174.700 -0.004 0.000 1.111 202 T CA 0.755 62.853 62.100 -0.003 0.000 1.118 202 T CB -0.407 68.460 68.868 -0.002 0.000 0.909 202 T HN 0.729 nan 8.240 nan 0.000 0.501 203 S N 1.616 117.315 115.700 -0.001 0.000 2.568 203 S HA 0.666 5.130 4.470 -0.009 0.000 0.302 203 S C -3.082 171.513 174.600 -0.007 0.000 1.082 203 S CA -1.837 56.359 58.200 -0.006 0.000 1.009 203 S CB 1.880 65.077 63.200 -0.006 0.000 1.069 203 S HN 0.110 nan 8.310 nan 0.000 0.500 204 P HA 0.229 nan 4.420 nan 0.000 0.269 204 P C -0.943 176.339 177.300 -0.029 0.000 1.215 204 P CA -0.336 62.749 63.100 -0.025 0.000 0.780 204 P CB 0.201 31.880 31.700 -0.036 0.000 0.898 205 I N 2.744 123.290 120.570 -0.040 0.000 2.301 205 I HA 0.091 4.255 4.170 -0.009 0.000 0.292 205 I C 0.189 176.265 176.117 -0.069 0.000 1.046 205 I CA -0.145 61.128 61.300 -0.045 0.000 1.282 205 I CB 0.704 38.674 38.000 -0.050 0.000 1.409 205 I HN 0.050 nan 8.210 nan 0.000 0.484 206 V N 6.691 126.570 119.914 -0.058 0.000 2.459 206 V HA 0.562 4.676 4.120 -0.009 0.000 0.295 206 V C -0.104 175.954 176.094 -0.059 0.000 1.029 206 V CA -0.883 61.376 62.300 -0.070 0.000 0.874 206 V CB 1.795 33.587 31.823 -0.051 0.000 0.985 206 V HN 0.534 nan 8.190 nan 0.000 0.438 207 K N 2.638 122.991 120.400 -0.078 0.000 2.426 207 K HA 0.731 5.046 4.320 -0.009 0.000 0.254 207 K C -0.850 175.740 176.600 -0.017 0.000 0.936 207 K CA -0.041 56.215 56.287 -0.051 0.000 0.801 207 K CB 2.012 34.467 32.500 -0.076 0.000 1.139 207 K HN 0.711 nan 8.250 nan 0.000 0.424 208 S N 2.714 118.436 115.700 0.037 0.000 2.568 208 S HA 0.635 5.100 4.470 -0.009 0.000 0.293 208 S C -1.780 172.946 174.600 0.210 0.000 1.089 208 S CA -0.656 57.609 58.200 0.107 0.000 0.945 208 S CB 0.733 63.966 63.200 0.055 0.000 1.077 208 S HN 0.486 nan 8.310 nan 0.000 0.485 209 F N 2.615 122.635 119.950 0.117 0.000 2.499 209 F HA 0.526 5.047 4.527 -0.009 0.000 0.333 209 F C -1.054 174.856 175.800 0.183 0.000 1.138 209 F CA -0.914 57.168 58.000 0.137 0.000 0.945 209 F CB 0.552 39.651 39.000 0.165 0.000 1.181 209 F HN 0.557 nan 8.300 nan 0.000 0.435 210 N N 6.716 125.370 118.700 -0.076 0.000 2.444 210 N HA 0.287 5.022 4.740 -0.009 0.000 0.262 210 N C 0.621 176.018 175.510 -0.189 0.000 0.974 210 N CA -0.733 52.190 53.050 -0.211 0.000 0.933 210 N CB 1.574 40.021 38.487 -0.066 0.000 1.137 210 N HN 0.649 nan 8.380 nan 0.000 0.498 211 R N 1.497 121.793 120.500 -0.340 0.000 2.105 211 R HA -0.174 4.160 4.340 -0.009 0.000 0.239 211 R C 1.803 178.106 176.300 0.006 0.000 1.135 211 R CA 1.334 57.378 56.100 -0.094 0.000 0.967 211 R CB -0.309 29.909 30.300 -0.136 0.000 0.861 211 R HN 0.660 nan 8.270 nan 0.000 0.442 212 N N 1.318 119.997 118.700 -0.035 0.000 2.364 212 N HA -0.209 4.526 4.740 -0.009 0.000 0.183 212 N C 0.706 176.227 175.510 0.019 0.000 1.022 212 N CA 1.277 54.322 53.050 -0.009 0.000 0.883 212 N CB -0.084 38.388 38.487 -0.026 0.000 0.965 212 N HN 0.426 nan 8.380 nan 0.000 0.438 213 E N -0.241 119.980 120.200 0.035 0.000 2.479 213 E HA 0.133 4.478 4.350 -0.009 0.000 0.193 213 E C 0.246 176.898 176.600 0.086 0.000 1.049 213 E CA -0.431 56.002 56.400 0.054 0.000 0.870 213 E CB 0.362 30.095 29.700 0.055 0.000 0.944 213 E HN 0.313 nan 8.360 nan 0.000 0.492 214 C N 0.000 119.369 119.300 0.114 0.000 2.653 214 C HA 0.000 4.455 4.460 -0.009 0.000 0.325 214 C CA 0.000 59.098 59.018 0.133 0.000 1.963 214 C CB 0.000 27.850 27.740 0.183 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568