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 3g2p_1_B DATA FIRST_RESID 8 DATA SEQUENCE GPVRTPHADV LLASVGERXX XCDFYXXXXX XXXXXXXXXA DGTSEAREFA DATA SEQUENCE TRTGPVSGPV LELAAGMGRL TFPFLDLGWE VTALELSTSV LAAFRKRLAE DATA SEQUENCE APADVRDRCT LVQGDMSAFA LDKRFGTVVI SSGSINELDE ADRRGLYASV DATA SEQUENCE REHLEPGGKF LLSLAMSEAA ESEPLERKQE LPGXXGRRYV LHVRHLPAEE DATA SEQUENCE IQEITIHPXX XXXXXXXXCT HRRRLLAPDQ VVRELVRSGF DVIAQTPFAS DATA SEQUENCE GGAGRKDMVL VEAVMP 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 8 G C 0.000 174.930 174.900 0.051 0.000 0.946 8 G CA 0.000 45.126 45.100 0.044 0.000 0.502 9 P HA 0.027 nan 4.420 nan 0.000 0.268 9 P C 0.276 177.611 177.300 0.057 0.000 1.140 9 P CA -0.091 63.053 63.100 0.075 0.000 0.751 9 P CB 0.409 32.151 31.700 0.069 0.000 0.740 10 V N 2.597 122.548 119.914 0.061 0.000 2.508 10 V HA 0.358 4.477 4.120 -0.001 0.000 0.281 10 V C 1.346 177.458 176.094 0.031 0.000 1.041 10 V CA 0.191 62.513 62.300 0.037 0.000 1.016 10 V CB 0.514 32.353 31.823 0.026 0.000 0.984 10 V HN 0.662 nan 8.190 nan 0.000 0.478 11 R N 3.049 123.561 120.500 0.020 0.000 2.593 11 R HA 0.499 4.838 4.340 -0.001 0.000 0.282 11 R C 0.605 176.910 176.300 0.008 0.000 1.300 11 R CA 0.103 56.212 56.100 0.015 0.000 1.221 11 R CB -0.183 30.125 30.300 0.012 0.000 1.157 11 R HN 0.936 nan 8.270 nan 0.000 0.555 12 T N 0.193 114.752 114.554 0.009 0.000 2.856 12 T HA 0.177 4.526 4.350 -0.001 0.000 0.306 12 T C -1.088 173.616 174.700 0.006 0.000 1.062 12 T CA -0.735 61.369 62.100 0.007 0.000 1.083 12 T CB 1.186 70.060 68.868 0.009 0.000 0.984 12 T HN 0.311 nan 8.240 nan 0.000 0.542 13 P HA -0.241 nan 4.420 nan 0.000 0.215 13 P C 1.408 178.706 177.300 -0.003 0.000 1.163 13 P CA 1.579 64.680 63.100 0.002 0.000 0.894 13 P CB -0.273 31.433 31.700 0.009 0.000 0.791 14 H N -0.232 118.801 119.070 -0.063 0.000 2.491 14 H HA 0.062 4.617 4.556 -0.001 0.000 0.290 14 H C 1.753 177.019 175.328 -0.103 0.000 1.050 14 H CA 1.311 57.303 56.048 -0.092 0.000 1.309 14 H CB -0.092 29.594 29.762 -0.126 0.000 1.392 14 H HN -0.017 nan 8.280 nan 0.000 0.554 15 A N 1.139 123.964 122.820 0.009 0.000 1.845 15 A HA -0.168 4.152 4.320 -0.001 0.000 0.215 15 A C 2.101 179.655 177.584 -0.049 0.000 1.195 15 A CA 1.741 53.771 52.037 -0.011 0.000 0.616 15 A CB -0.445 18.562 19.000 0.011 0.000 0.832 15 A HN 0.387 nan 8.150 nan 0.000 0.443 16 D N -0.217 120.157 120.400 -0.044 0.000 2.218 16 D HA -0.042 4.597 4.640 -0.001 0.000 0.204 16 D C 1.707 177.965 176.300 -0.070 0.000 0.976 16 D CA 1.458 55.432 54.000 -0.043 0.000 0.853 16 D CB -0.388 40.395 40.800 -0.029 0.000 0.939 16 D HN 0.402 nan 8.370 nan 0.000 0.481 17 V N 0.042 119.883 119.914 -0.123 0.000 3.573 17 V HA 0.304 4.423 4.120 -0.001 0.000 0.270 17 V C 2.064 178.045 176.094 -0.189 0.000 1.221 17 V CA 1.568 63.776 62.300 -0.154 0.000 1.163 17 V CB -0.652 31.056 31.823 -0.190 0.000 0.847 17 V HN 0.212 nan 8.190 nan 0.000 0.468 18 L N -2.158 118.961 121.223 -0.173 0.000 2.717 18 L HA 0.481 4.821 4.340 -0.001 0.000 0.239 18 L C 2.159 179.019 176.870 -0.016 0.000 1.086 18 L CA 1.343 56.130 54.840 -0.088 0.000 0.897 18 L CB -0.260 41.757 42.059 -0.071 0.000 1.214 18 L HN 0.402 nan 8.230 nan 0.000 0.508 19 L N 0.294 121.503 121.223 -0.024 0.000 2.201 19 L HA 0.219 4.558 4.340 -0.001 0.000 0.212 19 L C 2.432 179.299 176.870 -0.005 0.000 1.105 19 L CA 2.117 56.955 54.840 -0.003 0.000 0.775 19 L CB -0.307 41.750 42.059 -0.004 0.000 0.913 19 L HN 0.358 nan 8.230 nan 0.000 0.440 20 A N -2.667 120.143 122.820 -0.017 0.000 2.108 20 A HA 0.121 4.441 4.320 -0.001 0.000 0.206 20 A C 2.011 179.587 177.584 -0.014 0.000 1.212 20 A CA 0.613 52.641 52.037 -0.014 0.000 0.843 20 A CB -0.303 18.686 19.000 -0.018 0.000 0.902 20 A HN 0.263 nan 8.150 nan 0.000 0.477 21 S N -0.394 115.293 115.700 -0.021 0.000 2.906 21 S HA 0.255 4.724 4.470 -0.001 0.000 0.234 21 S C 0.689 175.290 174.600 0.001 0.000 0.973 21 S CA 0.928 59.119 58.200 -0.016 0.000 1.036 21 S CB -0.272 62.909 63.200 -0.031 0.000 0.798 21 S HN 0.477 nan 8.310 nan 0.000 0.498 22 V N -1.168 118.749 119.914 0.004 0.000 3.188 22 V HA 0.353 4.472 4.120 -0.001 0.000 0.258 22 V C 0.950 177.048 176.094 0.007 0.000 1.702 22 V CA 0.844 63.151 62.300 0.011 0.000 1.020 22 V CB 0.067 31.905 31.823 0.025 0.000 0.884 22 V HN 0.641 nan 8.190 nan 0.000 0.399 23 G N 1.272 110.075 108.800 0.004 0.000 2.509 23 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.256 23 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.256 23 G C 0.321 175.225 174.900 0.006 0.000 1.152 23 G CA 0.616 45.718 45.100 0.003 0.000 0.951 23 G HN 0.445 nan 8.290 nan 0.000 0.559 24 E N 0.896 121.099 120.200 0.006 0.000 2.372 24 E HA 0.425 4.774 4.350 -0.001 0.000 0.201 24 E C 1.738 178.343 176.600 0.009 0.000 0.938 24 E CA 0.854 57.258 56.400 0.007 0.000 0.944 24 E CB 0.326 30.030 29.700 0.006 0.000 0.937 24 E HN 0.849 nan 8.360 nan 0.000 0.495 30 D N -0.166 120.291 120.400 0.094 0.000 2.371 30 D HA 0.273 4.912 4.640 -0.001 0.000 0.242 30 D C 0.374 176.748 176.300 0.124 0.000 1.218 30 D CA -0.130 53.956 54.000 0.144 0.000 0.945 30 D CB 0.386 41.289 40.800 0.173 0.000 1.137 30 D HN 0.443 nan 8.370 nan 0.000 0.464 31 F N 0.694 120.581 119.950 -0.105 0.000 2.765 31 F HA 0.261 4.788 4.527 -0.001 0.000 0.302 31 F C -0.950 174.332 175.800 -0.862 0.000 1.111 31 F CA 0.077 57.811 58.000 -0.443 0.000 1.359 31 F CB -0.167 38.529 39.000 -0.505 0.000 1.097 31 F HN 0.278 nan 8.300 nan 0.000 0.577 48 D N -0.269 120.119 120.400 -0.020 0.000 2.256 48 D HA 0.524 5.164 4.640 -0.001 0.000 0.240 48 D C 0.993 177.273 176.300 -0.034 0.000 1.062 48 D CA 0.438 54.416 54.000 -0.036 0.000 0.832 48 D CB 1.560 42.340 40.800 -0.033 0.000 1.135 48 D HN 0.772 nan 8.370 nan 0.000 0.484 49 G N 2.276 111.034 108.800 -0.068 0.000 2.985 49 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.209 49 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.209 49 G C 1.177 176.006 174.900 -0.117 0.000 1.165 49 G CA 0.210 45.253 45.100 -0.094 0.000 0.776 49 G HN 0.566 nan 8.290 nan 0.000 0.541 50 T N 1.401 115.902 114.554 -0.089 0.000 2.622 50 T HA -0.183 4.166 4.350 -0.001 0.000 0.266 50 T C 2.847 177.517 174.700 -0.051 0.000 1.047 50 T CA 1.882 63.930 62.100 -0.085 0.000 1.159 50 T CB -0.305 68.527 68.868 -0.060 0.000 0.863 50 T HN 0.323 nan 8.240 nan 0.000 0.422 51 S N 0.964 116.662 115.700 -0.004 0.000 2.359 51 S HA -0.158 4.311 4.470 -0.001 0.000 0.224 51 S C 2.041 176.673 174.600 0.053 0.000 1.035 51 S CA 1.305 59.525 58.200 0.034 0.000 1.018 51 S CB -0.418 62.828 63.200 0.078 0.000 0.876 51 S HN 0.548 nan 8.310 nan 0.000 0.448 52 E N 1.115 121.380 120.200 0.108 0.000 2.058 52 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 52 E C 2.263 179.004 176.600 0.234 0.000 0.997 52 E CA 1.039 57.563 56.400 0.206 0.000 0.801 52 E CB -0.259 29.619 29.700 0.297 0.000 0.746 52 E HN 0.493 nan 8.360 nan 0.000 0.450 53 A N 1.349 124.192 122.820 0.038 0.000 1.908 53 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 53 A C 2.148 179.808 177.584 0.126 0.000 1.181 53 A CA 1.663 53.667 52.037 -0.055 0.000 0.627 53 A CB -0.580 18.067 19.000 -0.590 0.000 0.818 53 A HN 0.198 nan 8.150 nan 0.000 0.445 54 R N -0.530 119.976 120.500 0.010 0.000 2.081 54 R HA -0.207 4.133 4.340 -0.001 0.000 0.235 54 R C 2.102 178.402 176.300 -0.001 0.000 1.131 54 R CA 1.858 57.959 56.100 0.002 0.000 0.960 54 R CB -0.227 30.059 30.300 -0.023 0.000 0.856 54 R HN 0.500 nan 8.270 nan 0.000 0.436 55 E N -0.074 120.061 120.200 -0.109 0.000 2.118 55 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 55 E C 1.542 177.983 176.600 -0.265 0.000 0.992 55 E CA 1.515 57.703 56.400 -0.353 0.000 0.804 55 E CB -0.278 28.838 29.700 -0.973 0.000 0.741 55 E HN 0.359 nan 8.360 nan 0.000 0.458 56 F N 0.128 120.028 119.950 -0.083 0.000 2.113 56 F HA -0.049 4.477 4.527 -0.001 0.000 0.297 56 F C 2.368 178.266 175.800 0.164 0.000 1.103 56 F CA 1.154 59.204 58.000 0.084 0.000 1.248 56 F CB -0.702 38.477 39.000 0.298 0.000 0.999 56 F HN 0.117 nan 8.300 nan 0.000 0.475 57 A N -0.484 122.568 122.820 0.388 0.000 1.972 57 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 57 A C 2.175 179.886 177.584 0.211 0.000 1.169 57 A CA 2.190 54.447 52.037 0.367 0.000 0.635 57 A CB -1.324 17.819 19.000 0.238 0.000 0.810 57 A HN 0.361 nan 8.150 nan 0.000 0.446 58 T N 0.207 114.820 114.554 0.100 0.000 2.720 58 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 58 T C 1.618 176.341 174.700 0.038 0.000 1.037 58 T CA 1.484 63.608 62.100 0.041 0.000 1.144 58 T CB -0.191 68.661 68.868 -0.026 0.000 0.864 58 T HN 0.442 nan 8.240 nan 0.000 0.444 59 R N 0.577 121.095 120.500 0.029 0.000 2.356 59 R HA 0.272 4.612 4.340 -0.001 0.000 0.234 59 R C 1.796 178.130 176.300 0.057 0.000 0.929 59 R CA 0.235 56.344 56.100 0.015 0.000 1.084 59 R CB -0.566 29.708 30.300 -0.044 0.000 1.105 59 R HN 0.282 nan 8.270 nan 0.000 0.515 60 T N -0.922 113.695 114.554 0.106 0.000 3.044 60 T HA 0.298 4.647 4.350 -0.001 0.000 0.237 60 T C 0.938 175.672 174.700 0.058 0.000 1.001 60 T CA 1.224 63.382 62.100 0.096 0.000 1.160 60 T CB 0.132 69.100 68.868 0.165 0.000 0.889 60 T HN 0.498 nan 8.240 nan 0.000 0.442 61 G N 0.845 109.695 108.800 0.083 0.000 2.503 61 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.235 61 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.235 61 G C -1.525 173.407 174.900 0.055 0.000 1.179 61 G CA -0.165 44.970 45.100 0.059 0.000 0.944 61 G HN 0.351 nan 8.290 nan 0.000 0.580 62 P HA -0.195 nan 4.420 nan 0.000 0.230 62 P C 1.235 178.550 177.300 0.024 0.000 0.781 62 P CA 3.128 66.234 63.100 0.010 0.000 1.067 62 P CB -0.649 31.039 31.700 -0.020 0.000 0.733 63 V N -2.929 116.968 119.914 -0.027 0.000 2.439 63 V HA 0.532 4.651 4.120 -0.001 0.000 0.282 63 V C -0.183 175.840 176.094 -0.118 0.000 1.039 63 V CA -0.599 61.617 62.300 -0.140 0.000 0.913 63 V CB 1.328 32.914 31.823 -0.395 0.000 0.983 63 V HN 0.250 nan 8.190 nan 0.000 0.460 64 S N 4.102 119.746 115.700 -0.094 0.000 2.475 64 S HA 0.840 5.309 4.470 -0.001 0.000 0.281 64 S C 0.573 175.118 174.600 -0.092 0.000 1.198 64 S CA 0.040 58.197 58.200 -0.072 0.000 1.063 64 S CB 0.511 63.684 63.200 -0.044 0.000 0.972 64 S HN 2.596 nan 8.310 nan 0.000 0.486 65 G N 3.097 111.846 108.800 -0.084 0.000 2.781 65 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.683 65 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.683 65 G C -3.101 171.739 174.900 -0.100 0.000 1.390 65 G CA -0.701 44.350 45.100 -0.082 0.000 0.850 65 G HN 0.706 nan 8.290 nan 0.000 0.557 66 P HA 0.674 nan 4.420 nan 0.000 0.281 66 P C -0.377 176.974 177.300 0.085 0.000 1.281 66 P CA -0.552 62.560 63.100 0.019 0.000 0.811 66 P CB 1.493 33.251 31.700 0.096 0.000 1.154 67 V N 0.605 120.528 119.914 0.015 0.000 2.815 67 V HA 0.401 4.521 4.120 -0.001 0.000 0.314 67 V C -0.053 175.898 176.094 -0.238 0.000 1.064 67 V CA -0.775 61.442 62.300 -0.139 0.000 0.952 67 V CB 1.639 33.235 31.823 -0.378 0.000 1.020 67 V HN 0.435 nan 8.190 nan 0.000 0.439 68 L N 2.858 123.777 121.223 -0.507 0.000 2.342 68 L HA 0.572 4.912 4.340 -0.001 0.000 0.276 68 L C -0.274 176.368 176.870 -0.381 0.000 0.997 68 L CA 0.090 54.491 54.840 -0.731 0.000 0.838 68 L CB 1.343 42.553 42.059 -1.415 0.000 1.224 68 L HN 0.818 nan 8.230 nan 0.000 0.416 69 E N 5.881 125.926 120.200 -0.258 0.000 2.081 69 E HA 0.311 4.660 4.350 -0.001 0.000 0.281 69 E C -1.181 175.334 176.600 -0.142 0.000 0.986 69 E CA -0.617 55.706 56.400 -0.129 0.000 0.796 69 E CB 0.748 30.452 29.700 0.006 0.000 1.085 69 E HN 0.735 nan 8.360 nan 0.000 0.398 70 L N 3.562 124.709 121.223 -0.127 0.000 2.360 70 L HA 0.299 4.639 4.340 -0.001 0.000 0.276 70 L C 0.567 177.398 176.870 -0.066 0.000 1.121 70 L CA -0.084 54.660 54.840 -0.159 0.000 0.845 70 L CB 0.860 42.850 42.059 -0.115 0.000 1.143 70 L HN 0.837 nan 8.230 nan 0.000 0.452 71 A N 2.917 125.685 122.820 -0.086 0.000 2.429 71 A HA -0.116 4.204 4.320 -0.001 0.000 0.290 71 A C 1.089 178.688 177.584 0.025 0.000 1.439 71 A CA 0.520 52.541 52.037 -0.026 0.000 0.731 71 A CB -1.447 17.549 19.000 -0.007 0.000 1.138 71 A HN 1.026 nan 8.150 nan 0.000 0.384 72 A N 0.472 123.325 122.820 0.056 0.000 2.235 72 A HA 0.499 4.819 4.320 -0.001 0.000 0.208 72 A C 2.577 180.263 177.584 0.170 0.000 1.172 72 A CA 1.577 53.701 52.037 0.144 0.000 0.786 72 A CB -0.945 18.204 19.000 0.248 0.000 0.804 72 A HN 2.950 nan 8.150 nan 0.000 0.479 73 G N 0.765 109.636 108.800 0.119 0.000 2.652 73 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.318 73 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.318 73 G C 0.777 175.778 174.900 0.170 0.000 1.295 73 G CA 1.151 46.307 45.100 0.094 0.000 0.999 73 G HN 1.360 nan 8.290 nan 0.000 0.548 74 M N -0.278 119.322 119.600 0.001 0.000 2.771 74 M HA 0.573 5.052 4.480 -0.001 0.000 0.341 74 M C 1.125 176.993 176.300 -0.720 0.000 1.226 74 M CA 0.894 56.073 55.300 -0.201 0.000 0.955 74 M CB 0.440 32.998 32.600 -0.069 0.000 1.318 74 M HN 2.462 nan 8.290 nan 0.000 0.514 75 G N 1.528 109.968 108.800 -0.600 0.000 2.163 75 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.213 75 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.213 75 G C 0.802 175.647 174.900 -0.092 0.000 0.991 75 G CA 0.292 45.085 45.100 -0.513 0.000 0.653 75 G HN 0.580 nan 8.290 nan 0.000 0.518 76 R N -0.008 120.421 120.500 -0.118 0.000 2.117 76 R HA 0.005 4.345 4.340 -0.001 0.000 0.243 76 R C 2.200 178.407 176.300 -0.155 0.000 1.143 76 R CA 2.006 58.044 56.100 -0.102 0.000 0.968 76 R CB -0.246 30.006 30.300 -0.081 0.000 0.863 76 R HN 0.542 nan 8.270 nan 0.000 0.444 77 L N -1.166 119.926 121.223 -0.218 0.000 2.354 77 L HA 0.050 4.390 4.340 -0.001 0.000 0.212 77 L C 2.153 178.656 176.870 -0.611 0.000 1.091 77 L CA 0.655 55.183 54.840 -0.520 0.000 0.828 77 L CB -0.151 41.560 42.059 -0.580 0.000 0.973 77 L HN 0.177 nan 8.230 nan 0.000 0.461 78 T N 0.203 114.647 114.554 -0.185 0.000 2.746 78 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 78 T C 1.666 176.283 174.700 -0.139 0.000 1.039 78 T CA 1.510 63.611 62.100 0.002 0.000 1.142 78 T CB -0.345 68.590 68.868 0.112 0.000 0.866 78 T HN 0.066 nan 8.240 nan 0.000 0.444 79 F N 1.483 121.351 119.950 -0.136 0.000 2.113 79 F HA 0.053 4.580 4.527 -0.001 0.000 0.297 79 F C -0.464 175.246 175.800 -0.149 0.000 1.103 79 F CA 0.638 58.571 58.000 -0.111 0.000 1.248 79 F CB -1.708 37.207 39.000 -0.141 0.000 0.999 79 F HN 0.146 nan 8.300 nan 0.000 0.475 80 P HA -0.233 nan 4.420 nan 0.000 0.214 80 P C 1.653 178.787 177.300 -0.276 0.000 1.169 80 P CA 1.735 64.690 63.100 -0.242 0.000 0.908 80 P CB -0.268 31.175 31.700 -0.427 0.000 0.791 81 F N -1.360 118.407 119.950 -0.305 0.000 2.154 81 F HA -0.157 4.370 4.527 -0.001 0.000 0.301 81 F C 2.288 177.895 175.800 -0.322 0.000 1.087 81 F CA 0.993 58.676 58.000 -0.528 0.000 1.274 81 F CB -1.727 37.088 39.000 -0.307 0.000 1.009 81 F HN -0.128 nan 8.300 nan 0.000 0.485 82 L N -0.742 120.511 121.223 0.050 0.000 2.156 82 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 82 L C 1.948 178.843 176.870 0.042 0.000 1.095 82 L CA 1.019 55.900 54.840 0.069 0.000 0.770 82 L CB -0.548 41.525 42.059 0.022 0.000 0.914 82 L HN -0.019 nan 8.230 nan 0.000 0.439 83 D N 0.030 120.429 120.400 -0.003 0.000 2.269 83 D HA -0.057 4.582 4.640 -0.001 0.000 0.208 83 D C 2.168 178.447 176.300 -0.035 0.000 0.963 83 D CA 0.902 54.899 54.000 -0.005 0.000 0.864 83 D CB 0.108 40.899 40.800 -0.014 0.000 0.936 83 D HN 0.315 nan 8.370 nan 0.000 0.505 84 L N -0.531 120.619 121.223 -0.122 0.000 2.622 84 L HA 0.101 4.441 4.340 -0.001 0.000 0.233 84 L C 1.716 178.615 176.870 0.050 0.000 1.156 84 L CA 0.601 55.362 54.840 -0.132 0.000 0.866 84 L CB -0.247 41.547 42.059 -0.442 0.000 0.980 84 L HN 0.117 nan 8.230 nan 0.000 0.448 85 G N -2.058 106.801 108.800 0.098 0.000 2.195 85 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.246 85 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.246 85 G C 0.012 175.090 174.900 0.296 0.000 0.984 85 G CA -0.431 44.776 45.100 0.178 0.000 0.633 85 G HN 0.134 nan 8.290 nan 0.000 0.525 86 W N 1.251 122.582 121.300 0.053 0.000 2.317 86 W HA 0.475 5.135 4.660 -0.000 0.000 0.350 86 W C 0.921 177.455 176.519 0.025 0.000 1.258 86 W CA -0.038 57.326 57.345 0.031 0.000 1.336 86 W CB 0.174 29.646 29.460 0.021 0.000 1.201 86 W HN 0.244 nan 8.180 nan 0.000 0.599 87 E N 0.512 120.832 120.200 0.200 0.000 2.134 87 E HA 0.424 4.774 4.350 -0.001 0.000 0.278 87 E C -1.365 175.309 176.600 0.123 0.000 0.959 87 E CA -0.418 56.057 56.400 0.125 0.000 0.783 87 E CB 1.069 30.809 29.700 0.066 0.000 1.095 87 E HN 0.104 nan 8.360 nan 0.000 0.399 88 V N 3.696 123.679 119.914 0.114 0.000 2.443 88 V HA 0.210 4.330 4.120 -0.001 0.000 0.293 88 V C -0.063 176.047 176.094 0.027 0.000 1.021 88 V CA -0.867 61.481 62.300 0.079 0.000 0.848 88 V CB 1.779 33.677 31.823 0.125 0.000 0.998 88 V HN 0.669 nan 8.190 nan 0.000 0.424 89 T N 4.822 119.381 114.554 0.008 0.000 2.737 89 T HA 0.493 4.843 4.350 -0.001 0.000 0.296 89 T C 0.375 174.978 174.700 -0.162 0.000 0.922 89 T CA 0.063 62.132 62.100 -0.052 0.000 1.079 89 T CB 0.836 69.714 68.868 0.017 0.000 0.892 89 T HN 0.896 nan 8.240 nan 0.000 0.514 90 A N 4.913 127.634 122.820 -0.165 0.000 2.280 90 A HA 0.587 4.907 4.320 -0.001 0.000 0.320 90 A C -0.097 177.358 177.584 -0.215 0.000 1.366 90 A CA -0.642 51.297 52.037 -0.163 0.000 0.938 90 A CB 0.123 19.029 19.000 -0.157 0.000 1.157 90 A HN 0.888 nan 8.150 nan 0.000 0.536 91 L N 2.215 123.303 121.223 -0.224 0.000 2.305 91 L HA 0.661 5.001 4.340 -0.001 0.000 0.281 91 L C -0.111 176.660 176.870 -0.165 0.000 1.085 91 L CA -0.143 54.547 54.840 -0.249 0.000 0.813 91 L CB 1.053 42.863 42.059 -0.415 0.000 1.157 91 L HN 0.797 nan 8.230 nan 0.000 0.436 92 E N 3.273 123.394 120.200 -0.130 0.000 2.356 92 E HA 0.218 4.568 4.350 -0.001 0.000 0.275 92 E C -0.581 175.984 176.600 -0.058 0.000 0.904 92 E CA -0.645 55.717 56.400 -0.063 0.000 0.757 92 E CB 1.859 31.556 29.700 -0.005 0.000 1.232 92 E HN 0.515 nan 8.360 nan 0.000 0.442 93 L N 2.399 123.601 121.223 -0.034 0.000 2.168 93 L HA 0.358 4.697 4.340 -0.001 0.000 0.203 93 L C 0.671 177.534 176.870 -0.012 0.000 1.078 93 L CA 0.929 55.754 54.840 -0.024 0.000 0.780 93 L CB 0.026 42.075 42.059 -0.016 0.000 0.939 93 L HN 0.459 nan 8.230 nan 0.000 0.451 94 S N -1.199 114.499 115.700 -0.003 0.000 2.505 94 S HA 0.063 4.532 4.470 -0.001 0.000 0.276 94 S C 1.218 175.823 174.600 0.008 0.000 1.274 94 S CA 0.123 58.326 58.200 0.004 0.000 1.053 94 S CB 0.944 64.149 63.200 0.007 0.000 0.919 94 S HN 0.407 nan 8.310 nan 0.000 0.490 95 T N 4.205 118.763 114.554 0.006 0.000 2.746 95 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 95 T C 2.114 176.824 174.700 0.017 0.000 1.039 95 T CA 1.849 63.954 62.100 0.008 0.000 1.142 95 T CB -0.491 68.380 68.868 0.006 0.000 0.866 95 T HN 0.712 nan 8.240 nan 0.000 0.444 96 S N 0.296 116.007 115.700 0.017 0.000 2.356 96 S HA -0.103 4.366 4.470 -0.001 0.000 0.223 96 S C 2.144 176.766 174.600 0.037 0.000 1.032 96 S CA 1.214 59.427 58.200 0.022 0.000 1.005 96 S CB -0.494 62.714 63.200 0.014 0.000 0.867 96 S HN 0.283 nan 8.310 nan 0.000 0.449 97 V N 1.780 121.719 119.914 0.042 0.000 2.515 97 V HA -0.071 4.049 4.120 -0.001 0.000 0.250 97 V C 2.330 178.500 176.094 0.127 0.000 1.058 97 V CA 1.504 63.847 62.300 0.072 0.000 1.064 97 V CB -0.580 31.280 31.823 0.062 0.000 0.675 97 V HN 0.463 nan 8.190 nan 0.000 0.461 98 L N -0.192 121.086 121.223 0.090 0.000 2.141 98 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 98 L C 2.686 179.618 176.870 0.103 0.000 1.094 98 L CA 1.339 56.230 54.840 0.085 0.000 0.763 98 L CB -0.681 41.381 42.059 0.006 0.000 0.908 98 L HN 0.364 nan 8.230 nan 0.000 0.437 99 A N 0.144 123.009 122.820 0.075 0.000 1.865 99 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 99 A C 2.549 180.191 177.584 0.097 0.000 1.191 99 A CA 1.907 53.986 52.037 0.068 0.000 0.623 99 A CB -0.865 18.161 19.000 0.043 0.000 0.826 99 A HN 0.401 nan 8.150 nan 0.000 0.444 100 A N -1.182 121.697 122.820 0.099 0.000 1.859 100 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 100 A C 2.181 179.869 177.584 0.173 0.000 1.198 100 A CA 1.735 53.830 52.037 0.096 0.000 0.629 100 A CB -0.984 18.053 19.000 0.060 0.000 0.830 100 A HN 0.660 nan 8.150 nan 0.000 0.446 101 F N -0.234 119.754 119.950 0.063 0.000 2.126 101 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 101 F C 2.643 178.517 175.800 0.123 0.000 1.096 101 F CA 1.804 59.873 58.000 0.116 0.000 1.255 101 F CB -0.031 39.014 39.000 0.076 0.000 0.997 101 F HN 0.171 nan 8.300 nan 0.000 0.479 102 R N 0.270 120.976 120.500 0.343 0.000 2.092 102 R HA -0.204 4.135 4.340 -0.001 0.000 0.231 102 R C 2.178 178.588 176.300 0.184 0.000 1.119 102 R CA 1.639 57.860 56.100 0.202 0.000 0.970 102 R CB -0.169 30.186 30.300 0.093 0.000 0.864 102 R HN 0.094 nan 8.270 nan 0.000 0.440 103 K N 0.333 120.824 120.400 0.152 0.000 2.062 103 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 103 K C 1.996 178.659 176.600 0.105 0.000 1.051 103 K CA 1.364 57.711 56.287 0.100 0.000 0.941 103 K CB -0.041 32.495 32.500 0.061 0.000 0.719 103 K HN -0.040 nan 8.250 nan 0.000 0.440 104 R N -0.003 120.576 120.500 0.131 0.000 2.081 104 R HA 0.023 4.362 4.340 -0.001 0.000 0.235 104 R C 2.168 178.603 176.300 0.224 0.000 1.131 104 R CA 1.504 57.638 56.100 0.057 0.000 0.960 104 R CB -0.343 29.915 30.300 -0.069 0.000 0.856 104 R HN 0.196 nan 8.270 nan 0.000 0.436 105 L N -0.292 121.212 121.223 0.467 0.000 2.127 105 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 105 L C 2.338 179.351 176.870 0.239 0.000 1.089 105 L CA 1.359 56.470 54.840 0.451 0.000 0.757 105 L CB -0.521 41.745 42.059 0.346 0.000 0.899 105 L HN 0.347 nan 8.230 nan 0.000 0.434 106 A N -0.452 122.466 122.820 0.164 0.000 2.066 106 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 106 A C 1.988 179.617 177.584 0.075 0.000 1.157 106 A CA 1.072 53.169 52.037 0.101 0.000 0.670 106 A CB -0.192 18.853 19.000 0.075 0.000 0.804 106 A HN 0.480 nan 8.150 nan 0.000 0.453 107 E N -0.085 120.155 120.200 0.066 0.000 2.400 107 E HA 0.303 4.653 4.350 -0.001 0.000 0.195 107 E C 0.908 177.527 176.600 0.032 0.000 1.012 107 E CA 0.126 56.542 56.400 0.025 0.000 0.875 107 E CB 0.029 29.718 29.700 -0.018 0.000 0.859 107 E HN 0.568 nan 8.360 nan 0.000 0.498 108 A N 2.758 125.630 122.820 0.085 0.000 2.448 108 A HA 0.214 4.533 4.320 -0.001 0.000 0.239 108 A C -2.169 175.472 177.584 0.095 0.000 1.080 108 A CA -1.002 51.108 52.037 0.122 0.000 0.779 108 A CB -0.188 18.992 19.000 0.300 0.000 1.026 108 A HN -0.109 nan 8.150 nan 0.000 0.499 109 P HA 0.270 nan 4.420 nan 0.000 0.274 109 P C 0.726 178.070 177.300 0.073 0.000 1.260 109 P CA 0.479 63.618 63.100 0.064 0.000 0.793 109 P CB 0.548 32.280 31.700 0.054 0.000 1.048 110 A N 0.950 123.804 122.820 0.056 0.000 1.968 110 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 110 A C 1.664 179.280 177.584 0.053 0.000 1.169 110 A CA 1.620 53.689 52.037 0.053 0.000 0.638 110 A CB -1.229 17.795 19.000 0.040 0.000 0.812 110 A HN 0.696 nan 8.150 nan 0.000 0.446 111 D N 0.194 120.626 120.400 0.052 0.000 2.149 111 D HA -0.108 4.531 4.640 -0.001 0.000 0.201 111 D C 1.841 178.178 176.300 0.063 0.000 0.972 111 D CA 1.490 55.521 54.000 0.052 0.000 0.835 111 D CB -0.691 40.138 40.800 0.048 0.000 0.966 111 D HN 0.248 nan 8.370 nan 0.000 0.476 112 V N 1.697 121.657 119.914 0.077 0.000 2.220 112 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 112 V C 2.951 179.090 176.094 0.076 0.000 1.049 112 V CA 2.253 64.608 62.300 0.092 0.000 1.003 112 V CB -0.908 31.002 31.823 0.145 0.000 0.634 112 V HN 0.180 nan 8.190 nan 0.000 0.444 113 R N 0.410 120.966 120.500 0.092 0.000 2.103 113 R HA -0.218 4.122 4.340 -0.001 0.000 0.242 113 R C 1.681 178.009 176.300 0.046 0.000 1.142 113 R CA 2.279 58.427 56.100 0.080 0.000 0.960 113 R CB -0.439 29.916 30.300 0.092 0.000 0.858 113 R HN 0.520 nan 8.270 nan 0.000 0.439 114 D N -0.286 120.140 120.400 0.044 0.000 2.363 114 D HA -0.032 4.607 4.640 -0.001 0.000 0.226 114 D C 0.927 177.245 176.300 0.032 0.000 1.020 114 D CA 0.634 54.653 54.000 0.032 0.000 0.892 114 D CB 0.122 40.941 40.800 0.032 0.000 0.900 114 D HN 0.304 nan 8.370 nan 0.000 0.531 115 R N -0.739 119.783 120.500 0.037 0.000 2.397 115 R HA 0.215 4.554 4.340 -0.001 0.000 0.241 115 R C -0.213 176.108 176.300 0.035 0.000 0.914 115 R CA -0.116 56.012 56.100 0.046 0.000 1.071 115 R CB 0.626 30.967 30.300 0.069 0.000 1.116 115 R HN 0.016 nan 8.270 nan 0.000 0.524 116 C N 1.295 120.599 119.300 0.007 0.000 2.322 116 C HA 0.452 4.911 4.460 -0.001 0.000 0.324 116 C C -0.108 174.848 174.990 -0.057 0.000 1.249 116 C CA -0.137 58.863 59.018 -0.031 0.000 1.453 116 C CB 0.810 28.512 27.740 -0.064 0.000 2.145 116 C HN 0.211 nan 8.230 nan 0.000 0.466 117 T N 7.438 121.956 114.554 -0.060 0.000 2.772 117 T HA 0.424 4.773 4.350 -0.001 0.000 0.288 117 T C -0.188 174.424 174.700 -0.147 0.000 0.994 117 T CA -0.148 61.908 62.100 -0.073 0.000 0.951 117 T CB 0.674 69.534 68.868 -0.014 0.000 0.933 117 T HN 0.564 nan 8.240 nan 0.000 0.447 118 L N 3.440 124.542 121.223 -0.200 0.000 2.375 118 L HA 0.725 5.064 4.340 -0.001 0.000 0.271 118 L C -0.440 176.325 176.870 -0.174 0.000 1.107 118 L CA -0.735 53.934 54.840 -0.284 0.000 0.806 118 L CB 1.079 42.935 42.059 -0.338 0.000 1.146 118 L HN 0.329 nan 8.230 nan 0.000 0.447 119 V N 1.908 121.716 119.914 -0.177 0.000 2.752 119 V HA 0.201 4.321 4.120 -0.001 0.000 0.302 119 V C -0.464 175.561 176.094 -0.116 0.000 1.133 119 V CA -0.751 61.480 62.300 -0.115 0.000 0.919 119 V CB 1.710 33.481 31.823 -0.086 0.000 1.026 119 V HN 0.742 nan 8.190 nan 0.000 0.429 120 Q N 1.772 121.526 119.800 -0.077 0.000 2.332 120 Q HA 0.624 4.964 4.340 -0.001 0.000 0.263 120 Q C 0.203 176.172 176.000 -0.053 0.000 0.979 120 Q CA 0.820 56.588 55.803 -0.059 0.000 0.885 120 Q CB 1.341 30.059 28.738 -0.033 0.000 1.218 120 Q HN 1.144 nan 8.270 nan 0.000 0.405 121 G N 2.081 110.846 108.800 -0.058 0.000 2.451 121 G HA2 0.255 4.215 3.960 -0.001 0.000 0.292 121 G HA3 0.255 4.215 3.960 -0.001 0.000 0.292 121 G C -2.111 172.765 174.900 -0.040 0.000 1.427 121 G CA -0.622 44.448 45.100 -0.050 0.000 0.792 121 G HN 0.578 nan 8.290 nan 0.000 0.498 122 D N 0.308 120.717 120.400 0.015 0.000 2.505 122 D HA 0.301 4.940 4.640 -0.001 0.000 0.250 122 D C 1.699 178.069 176.300 0.116 0.000 1.164 122 D CA -0.715 53.310 54.000 0.042 0.000 0.870 122 D CB 1.539 42.379 40.800 0.066 0.000 1.160 122 D HN 0.509 nan 8.370 nan 0.000 0.549 123 M N 2.152 121.768 119.600 0.026 0.000 2.435 123 M HA -0.109 4.370 4.480 -0.001 0.000 0.262 123 M C 1.085 177.529 176.300 0.241 0.000 1.065 123 M CA 1.539 56.882 55.300 0.072 0.000 1.076 123 M CB -0.275 32.317 32.600 -0.015 0.000 1.403 123 M HN 0.202 nan 8.290 nan 0.000 0.454 124 S N -0.084 115.699 115.700 0.138 0.000 2.528 124 S HA 0.547 5.017 4.470 -0.001 0.000 0.219 124 S C 0.686 175.313 174.600 0.045 0.000 0.985 124 S CA -0.088 58.149 58.200 0.062 0.000 0.914 124 S CB 0.076 63.283 63.200 0.013 0.000 0.776 124 S HN 0.640 nan 8.310 nan 0.000 0.526 125 A N 0.838 123.727 122.820 0.115 0.000 2.538 125 A HA 0.582 4.902 4.320 -0.001 0.000 0.293 125 A C -0.956 176.709 177.584 0.135 0.000 1.065 125 A CA -0.917 51.136 52.037 0.026 0.000 0.936 125 A CB -0.098 18.912 19.000 0.018 0.000 1.481 125 A HN 0.922 nan 8.150 nan 0.000 0.394 126 F N 0.032 119.969 119.950 -0.023 0.000 2.650 126 F HA 0.898 5.425 4.527 -0.001 0.000 0.310 126 F C -0.358 175.503 175.800 0.101 0.000 1.112 126 F CA -0.756 57.236 58.000 -0.012 0.000 0.986 126 F CB 1.127 40.072 39.000 -0.093 0.000 1.285 126 F HN 0.915 nan 8.300 nan 0.000 0.440 127 A N 3.271 126.244 122.820 0.255 0.000 2.374 127 A HA 0.876 5.195 4.320 -0.001 0.000 0.317 127 A C -0.839 176.991 177.584 0.410 0.000 1.094 127 A CA -0.700 51.538 52.037 0.335 0.000 0.765 127 A CB 1.652 20.727 19.000 0.125 0.000 1.268 127 A HN 1.060 nan 8.150 nan 0.000 0.438 128 L N 0.273 121.804 121.223 0.514 0.000 3.327 128 L HA 0.201 4.540 4.340 -0.001 0.000 0.299 128 L C 0.277 177.261 176.870 0.189 0.000 1.201 128 L CA 0.085 55.155 54.840 0.383 0.000 1.059 128 L CB 0.380 42.786 42.059 0.579 0.000 1.488 128 L HN 0.870 nan 8.230 nan 0.000 0.609 129 D N 0.129 120.566 120.400 0.061 0.000 2.462 129 D HA -0.244 4.395 4.640 -0.001 0.000 0.172 129 D C 0.843 177.101 176.300 -0.069 0.000 1.218 129 D CA 1.591 55.566 54.000 -0.040 0.000 1.131 129 D CB -0.157 40.640 40.800 -0.005 0.000 1.155 129 D HN 0.269 nan 8.370 nan 0.000 0.443 130 K N 0.751 121.139 120.400 -0.020 0.000 2.098 130 K HA 0.448 4.768 4.320 -0.001 0.000 0.257 130 K C 0.422 176.962 176.600 -0.100 0.000 0.999 130 K CA -0.255 55.967 56.287 -0.108 0.000 0.924 130 K CB 1.183 33.571 32.500 -0.187 0.000 1.028 130 K HN -0.024 nan 8.250 nan 0.000 0.466 131 R N 0.870 121.257 120.500 -0.188 0.000 2.782 131 R HA 0.470 4.809 4.340 -0.001 0.000 0.258 131 R C -0.897 175.257 176.300 -0.243 0.000 1.055 131 R CA -0.673 55.391 56.100 -0.061 0.000 1.065 131 R CB 0.946 31.221 30.300 -0.042 0.000 1.172 131 R HN 0.368 nan 8.270 nan 0.000 0.510 132 F N -1.517 118.456 119.950 0.039 0.000 2.576 132 F HA 0.294 4.820 4.527 -0.001 0.000 0.313 132 F C 1.287 177.081 175.800 -0.011 0.000 1.078 132 F CA -0.594 57.410 58.000 0.007 0.000 0.921 132 F CB 2.029 41.037 39.000 0.013 0.000 1.232 132 F HN 0.694 nan 8.300 nan 0.000 0.459 133 G N 0.907 109.778 108.800 0.118 0.000 2.586 133 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.218 133 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.218 133 G C 0.304 175.236 174.900 0.053 0.000 1.216 133 G CA 0.994 46.119 45.100 0.042 0.000 0.786 133 G HN 0.502 nan 8.290 nan 0.000 0.583 134 T N -0.506 114.059 114.554 0.019 0.000 2.888 134 T HA 0.578 4.928 4.350 -0.001 0.000 0.284 134 T C -0.860 173.842 174.700 0.002 0.000 1.017 134 T CA -0.496 61.589 62.100 -0.024 0.000 1.022 134 T CB 2.610 71.357 68.868 -0.202 0.000 1.013 134 T HN 0.052 nan 8.240 nan 0.000 0.465 135 V N 2.649 122.609 119.914 0.077 0.000 2.656 135 V HA 0.715 4.834 4.120 -0.001 0.000 0.307 135 V C -0.620 175.609 176.094 0.224 0.000 1.051 135 V CA -0.689 61.660 62.300 0.082 0.000 0.893 135 V CB 2.062 33.930 31.823 0.074 0.000 0.999 135 V HN 0.678 nan 8.190 nan 0.000 0.426 136 V N 5.432 125.419 119.914 0.122 0.000 2.760 136 V HA 0.650 4.770 4.120 -0.001 0.000 0.309 136 V C -0.852 175.327 176.094 0.142 0.000 1.077 136 V CA -0.433 61.943 62.300 0.125 0.000 0.910 136 V CB 2.136 33.897 31.823 -0.102 0.000 1.008 136 V HN 0.780 nan 8.190 nan 0.000 0.424 137 I N 3.068 123.765 120.570 0.212 0.000 2.841 137 I HA 0.595 4.765 4.170 -0.001 0.000 0.298 137 I C -0.524 175.739 176.117 0.243 0.000 1.304 137 I CA -0.158 61.255 61.300 0.189 0.000 1.019 137 I CB 2.609 40.751 38.000 0.237 0.000 1.282 137 I HN 0.723 nan 8.210 nan 0.000 0.432 138 S N 3.356 119.173 115.700 0.195 0.000 2.608 138 S HA 0.276 4.745 4.470 -0.001 0.000 0.291 138 S C 1.007 175.717 174.600 0.182 0.000 1.146 138 S CA 0.276 58.623 58.200 0.246 0.000 1.043 138 S CB 1.858 65.158 63.200 0.167 0.000 1.037 138 S HN 0.787 nan 8.310 nan 0.000 0.520 139 S N 3.186 118.996 115.700 0.184 0.000 2.368 139 S HA -0.098 4.372 4.470 -0.001 0.000 0.226 139 S C 2.050 176.705 174.600 0.091 0.000 1.044 139 S CA 2.268 60.539 58.200 0.118 0.000 1.062 139 S CB -1.589 61.666 63.200 0.092 0.000 0.931 139 S HN 1.139 nan 8.310 nan 0.000 0.440 140 G N 0.042 108.894 108.800 0.086 0.000 2.485 140 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.221 140 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.221 140 G C 1.623 176.557 174.900 0.056 0.000 1.115 140 G CA 1.243 46.382 45.100 0.065 0.000 0.751 140 G HN 0.606 nan 8.290 nan 0.000 0.567 141 S N -0.120 115.621 115.700 0.068 0.000 2.362 141 S HA 0.047 4.516 4.470 -0.001 0.000 0.221 141 S C 2.157 176.795 174.600 0.063 0.000 1.032 141 S CA 0.585 58.820 58.200 0.058 0.000 0.973 141 S CB -0.165 63.075 63.200 0.066 0.000 0.849 141 S HN 0.385 nan 8.310 nan 0.000 0.465 142 I N 2.243 122.863 120.570 0.084 0.000 2.394 142 I HA -0.143 4.026 4.170 -0.001 0.000 0.251 142 I C 1.469 177.625 176.117 0.064 0.000 1.136 142 I CA 1.046 62.396 61.300 0.084 0.000 1.425 142 I CB -0.146 37.925 38.000 0.117 0.000 1.079 142 I HN 0.240 nan 8.210 nan 0.000 0.425 143 N N 0.762 119.498 118.700 0.060 0.000 2.573 143 N HA -0.206 4.534 4.740 -0.001 0.000 0.187 143 N C 1.274 176.807 175.510 0.039 0.000 1.107 143 N CA 0.791 53.870 53.050 0.049 0.000 0.918 143 N CB 0.036 38.552 38.487 0.049 0.000 0.966 143 N HN 0.472 nan 8.380 nan 0.000 0.448 144 E N 0.147 120.368 120.200 0.034 0.000 2.478 144 E HA 0.159 4.508 4.350 -0.001 0.000 0.194 144 E C -0.083 176.528 176.600 0.018 0.000 1.045 144 E CA 0.087 56.501 56.400 0.023 0.000 0.868 144 E CB 0.342 30.050 29.700 0.015 0.000 0.885 144 E HN 0.223 nan 8.360 nan 0.000 0.505 145 L N 1.671 122.905 121.223 0.018 0.000 2.322 145 L HA 0.314 4.653 4.340 -0.001 0.000 0.279 145 L C 0.122 176.998 176.870 0.010 0.000 1.036 145 L CA -1.249 53.595 54.840 0.007 0.000 0.807 145 L CB 1.188 43.242 42.059 -0.008 0.000 1.226 145 L HN 0.058 nan 8.230 nan 0.000 0.433 146 D N 0.304 120.708 120.400 0.007 0.000 2.414 146 D HA -0.035 4.604 4.640 -0.001 0.000 0.259 146 D C 0.849 177.155 176.300 0.010 0.000 1.269 146 D CA -0.379 53.628 54.000 0.012 0.000 1.028 146 D CB 0.603 41.410 40.800 0.011 0.000 1.093 146 D HN 0.631 nan 8.370 nan 0.000 0.545 147 E N -0.657 119.556 120.200 0.023 0.000 2.038 147 E HA -0.270 4.079 4.350 -0.001 0.000 0.195 147 E C 2.024 178.635 176.600 0.018 0.000 1.000 147 E CA 1.473 57.894 56.400 0.036 0.000 0.803 147 E CB -0.361 29.367 29.700 0.047 0.000 0.750 147 E HN 0.532 nan 8.360 nan 0.000 0.448 148 A N 1.252 124.078 122.820 0.011 0.000 1.883 148 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 148 A C 1.890 179.460 177.584 -0.022 0.000 1.186 148 A CA 1.980 54.020 52.037 0.005 0.000 0.624 148 A CB -0.653 18.351 19.000 0.007 0.000 0.822 148 A HN 0.284 nan 8.150 nan 0.000 0.444 149 D N -0.644 119.738 120.400 -0.030 0.000 2.178 149 D HA -0.113 4.526 4.640 -0.001 0.000 0.201 149 D C 2.191 178.419 176.300 -0.121 0.000 0.980 149 D CA 0.968 54.938 54.000 -0.050 0.000 0.842 149 D CB -0.302 40.481 40.800 -0.029 0.000 0.948 149 D HN 0.458 nan 8.370 nan 0.000 0.472 150 R N 0.268 120.671 120.500 -0.162 0.000 2.092 150 R HA 0.045 4.384 4.340 -0.001 0.000 0.231 150 R C 2.365 178.249 176.300 -0.694 0.000 1.119 150 R CA 0.521 56.380 56.100 -0.402 0.000 0.970 150 R CB -0.058 30.096 30.300 -0.242 0.000 0.864 150 R HN 0.138 nan 8.270 nan 0.000 0.440 151 R N -0.044 120.307 120.500 -0.248 0.000 2.103 151 R HA -0.139 4.200 4.340 -0.001 0.000 0.242 151 R C 2.368 178.621 176.300 -0.079 0.000 1.142 151 R CA 1.602 57.673 56.100 -0.048 0.000 0.960 151 R CB -0.534 29.801 30.300 0.059 0.000 0.858 151 R HN 0.345 nan 8.270 nan 0.000 0.439 152 G N 1.115 109.852 108.800 -0.105 0.000 2.404 152 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.215 152 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.215 152 G C 1.339 176.178 174.900 -0.102 0.000 1.174 152 G CA 0.521 45.576 45.100 -0.076 0.000 0.780 152 G HN 0.233 nan 8.290 nan 0.000 0.537 153 L N 0.007 121.131 121.223 -0.164 0.000 1.978 153 L HA -0.195 4.144 4.340 -0.001 0.000 0.218 153 L C 2.709 179.549 176.870 -0.049 0.000 1.075 153 L CA 2.019 56.788 54.840 -0.119 0.000 0.767 153 L CB -0.890 41.060 42.059 -0.183 0.000 0.890 153 L HN 0.326 nan 8.230 nan 0.000 0.434 154 Y N 0.188 120.564 120.300 0.126 0.000 2.207 154 Y HA -0.141 4.409 4.550 -0.001 0.000 0.287 154 Y C 2.599 178.585 175.900 0.144 0.000 1.156 154 Y CA 0.906 59.132 58.100 0.209 0.000 1.182 154 Y CB -1.755 36.917 38.460 0.353 0.000 0.979 154 Y HN 0.356 nan 8.280 nan 0.000 0.521 155 A N -0.251 122.672 122.820 0.171 0.000 1.873 155 A HA -0.175 4.145 4.320 -0.001 0.000 0.215 155 A C 2.469 180.038 177.584 -0.026 0.000 1.186 155 A CA 1.938 54.010 52.037 0.058 0.000 0.616 155 A CB -1.106 17.903 19.000 0.015 0.000 0.823 155 A HN 0.402 nan 8.150 nan 0.000 0.442 156 S N -0.213 115.407 115.700 -0.134 0.000 2.378 156 S HA -0.183 4.286 4.470 -0.001 0.000 0.221 156 S C 1.930 176.413 174.600 -0.196 0.000 1.037 156 S CA 1.606 59.581 58.200 -0.375 0.000 1.069 156 S CB -0.879 61.841 63.200 -0.799 0.000 1.006 156 S HN 0.333 nan 8.310 nan 0.000 0.423 157 V N 2.083 121.920 119.914 -0.128 0.000 2.250 157 V HA -0.322 3.797 4.120 -0.001 0.000 0.253 157 V C 2.527 178.650 176.094 0.049 0.000 1.065 157 V CA 2.343 64.574 62.300 -0.115 0.000 1.039 157 V CB -0.737 30.723 31.823 -0.606 0.000 0.647 157 V HN 0.350 nan 8.190 nan 0.000 0.446 158 R N -0.177 120.402 120.500 0.132 0.000 2.122 158 R HA -0.231 4.109 4.340 -0.001 0.000 0.236 158 R C 2.308 178.642 176.300 0.056 0.000 1.129 158 R CA 2.102 58.255 56.100 0.089 0.000 0.925 158 R CB -0.431 29.855 30.300 -0.023 0.000 0.850 158 R HN 0.435 nan 8.270 nan 0.000 0.431 159 E N -0.295 119.924 120.200 0.032 0.000 2.401 159 E HA -0.211 4.138 4.350 -0.001 0.000 0.204 159 E C 0.915 177.456 176.600 -0.098 0.000 1.036 159 E CA 1.311 57.694 56.400 -0.028 0.000 0.856 159 E CB -0.170 29.502 29.700 -0.048 0.000 0.770 159 E HN 0.600 nan 8.360 nan 0.000 0.527 160 H N -1.781 117.298 119.070 0.016 0.000 2.923 160 H HA 0.242 4.798 4.556 -0.001 0.000 0.268 160 H C 0.176 175.600 175.328 0.161 0.000 1.148 160 H CA -0.235 55.888 56.048 0.125 0.000 1.146 160 H CB 0.998 30.894 29.762 0.223 0.000 1.607 160 H HN -0.009 nan 8.280 nan 0.000 0.566 161 L N 3.283 124.621 121.223 0.191 0.000 2.289 161 L HA 0.146 4.485 4.340 -0.001 0.000 0.285 161 L C 0.661 177.589 176.870 0.097 0.000 1.049 161 L CA -0.464 54.474 54.840 0.163 0.000 0.804 161 L CB 1.427 43.588 42.059 0.171 0.000 1.195 161 L HN 0.316 nan 8.230 nan 0.000 0.428 162 E N 4.353 124.604 120.200 0.085 0.000 2.373 162 E HA 0.329 4.678 4.350 -0.001 0.000 0.263 162 E C -2.509 174.115 176.600 0.040 0.000 1.073 162 E CA -2.038 54.383 56.400 0.035 0.000 0.894 162 E CB 0.140 29.846 29.700 0.009 0.000 1.008 162 E HN 0.256 nan 8.360 nan 0.000 0.420 163 P HA 0.060 nan 4.420 nan 0.000 0.269 163 P C 0.706 178.025 177.300 0.032 0.000 1.215 163 P CA 0.944 64.057 63.100 0.023 0.000 0.780 163 P CB 0.611 32.314 31.700 0.005 0.000 0.898 164 G N 1.030 109.856 108.800 0.043 0.000 2.284 164 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.261 164 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.261 164 G C 0.709 175.647 174.900 0.063 0.000 0.997 164 G CA 0.082 45.209 45.100 0.046 0.000 0.621 164 G HN 0.923 nan 8.290 nan 0.000 0.534 165 G N 0.225 109.070 108.800 0.076 0.000 2.491 165 G HA2 0.424 4.383 3.960 -0.001 0.000 0.238 165 G HA3 0.424 4.383 3.960 -0.001 0.000 0.238 165 G C 0.024 175.005 174.900 0.134 0.000 1.277 165 G CA 0.249 45.404 45.100 0.092 0.000 0.851 165 G HN 0.504 nan 8.290 nan 0.000 0.573 166 K N 0.490 120.962 120.400 0.120 0.000 2.159 166 K HA 0.310 4.630 4.320 -0.001 0.000 0.266 166 K C -1.290 175.440 176.600 0.217 0.000 0.975 166 K CA -0.637 55.736 56.287 0.144 0.000 0.865 166 K CB 1.762 34.312 32.500 0.085 0.000 1.087 166 K HN 0.334 nan 8.250 nan 0.000 0.446 167 F N 5.390 125.350 119.950 0.016 0.000 2.361 167 F HA 0.367 4.894 4.527 -0.001 0.000 0.364 167 F C -1.194 174.589 175.800 -0.028 0.000 1.117 167 F CA -1.225 56.752 58.000 -0.038 0.000 1.071 167 F CB 0.217 39.098 39.000 -0.199 0.000 1.188 167 F HN 0.270 nan 8.300 nan 0.000 0.464 168 L N 6.974 128.208 121.223 0.017 0.000 2.322 168 L HA 0.582 4.921 4.340 -0.001 0.000 0.281 168 L C -1.195 175.637 176.870 -0.064 0.000 1.014 168 L CA -1.016 53.796 54.840 -0.047 0.000 0.815 168 L CB 1.767 43.949 42.059 0.206 0.000 1.247 168 L HN 0.424 nan 8.230 nan 0.000 0.421 169 L N 2.248 123.366 121.223 -0.175 0.000 2.381 169 L HA 0.585 4.924 4.340 -0.001 0.000 0.268 169 L C -0.048 176.813 176.870 -0.015 0.000 0.997 169 L CA -0.222 54.575 54.840 -0.071 0.000 0.818 169 L CB 2.262 44.164 42.059 -0.261 0.000 1.310 169 L HN 0.616 nan 8.230 nan 0.000 0.416 170 S N 2.201 117.990 115.700 0.148 0.000 2.501 170 S HA 0.943 5.412 4.470 -0.001 0.000 0.301 170 S C -0.810 173.864 174.600 0.123 0.000 1.096 170 S CA -0.755 57.524 58.200 0.131 0.000 1.063 170 S CB 1.287 64.653 63.200 0.277 0.000 1.042 170 S HN 0.483 nan 8.310 nan 0.000 0.494 171 L N 1.959 123.222 121.223 0.067 0.000 2.476 171 L HA 0.657 4.996 4.340 -0.001 0.000 0.269 171 L C 0.179 177.033 176.870 -0.025 0.000 0.965 171 L CA -1.049 53.807 54.840 0.026 0.000 0.845 171 L CB 1.885 43.950 42.059 0.010 0.000 1.259 171 L HN 0.954 nan 8.230 nan 0.000 0.403 172 A N 4.380 127.188 122.820 -0.020 0.000 2.498 172 A HA 0.468 4.787 4.320 -0.001 0.000 0.239 172 A C -0.227 177.325 177.584 -0.054 0.000 1.068 172 A CA 0.202 52.206 52.037 -0.055 0.000 0.766 172 A CB 0.411 19.396 19.000 -0.025 0.000 1.003 172 A HN 0.818 nan 8.150 nan 0.000 0.497 173 M N 3.902 123.454 119.600 -0.079 0.000 2.093 173 M HA 0.414 4.893 4.480 -0.001 0.000 0.297 173 M C 0.087 176.354 176.300 -0.055 0.000 0.938 173 M CA -0.359 54.904 55.300 -0.062 0.000 0.920 173 M CB 1.340 33.894 32.600 -0.078 0.000 1.517 173 M HN 0.907 nan 8.290 nan 0.000 0.427 174 S N 3.123 118.801 115.700 -0.035 0.000 2.652 174 S HA 0.355 4.824 4.470 -0.001 0.000 0.267 174 S C 0.588 175.171 174.600 -0.027 0.000 1.201 174 S CA -0.465 57.717 58.200 -0.030 0.000 0.996 174 S CB 0.827 64.015 63.200 -0.020 0.000 1.054 174 S HN 0.817 nan 8.310 nan 0.000 0.561 175 E N 0.377 120.563 120.200 -0.023 0.000 2.106 175 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 175 E C 2.330 178.923 176.600 -0.011 0.000 0.984 175 E CA 1.034 57.422 56.400 -0.019 0.000 0.806 175 E CB -0.484 29.206 29.700 -0.017 0.000 0.750 175 E HN 0.744 nan 8.360 nan 0.000 0.458 176 A N 1.815 124.630 122.820 -0.009 0.000 1.883 176 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 176 A C 2.427 180.011 177.584 0.000 0.000 1.186 176 A CA 1.778 53.814 52.037 -0.002 0.000 0.624 176 A CB -0.587 18.412 19.000 -0.001 0.000 0.822 176 A HN 0.282 nan 8.150 nan 0.000 0.444 177 A N 0.314 123.131 122.820 -0.005 0.000 2.067 177 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 177 A C 1.886 179.466 177.584 -0.007 0.000 1.158 177 A CA 1.608 53.643 52.037 -0.005 0.000 0.661 177 A CB -0.479 18.515 19.000 -0.010 0.000 0.801 177 A HN 0.819 nan 8.150 nan 0.000 0.452 178 E N -0.909 119.285 120.200 -0.011 0.000 2.364 178 E HA 0.139 4.489 4.350 -0.001 0.000 0.196 178 E C 0.303 176.899 176.600 -0.007 0.000 0.990 178 E CA 0.226 56.618 56.400 -0.013 0.000 0.886 178 E CB -0.052 29.635 29.700 -0.021 0.000 0.866 178 E HN 0.295 nan 8.360 nan 0.000 0.493 179 S N 1.729 117.427 115.700 -0.003 0.000 2.564 179 S HA 0.057 4.527 4.470 -0.001 0.000 0.278 179 S C -0.115 174.488 174.600 0.004 0.000 1.333 179 S CA -0.416 57.784 58.200 0.001 0.000 1.048 179 S CB 0.874 64.076 63.200 0.004 0.000 0.900 179 S HN 0.193 nan 8.310 nan 0.000 0.505 180 E N 2.784 122.986 120.200 0.004 0.000 2.415 180 E HA 0.070 4.419 4.350 -0.001 0.000 0.260 180 E C -2.174 174.432 176.600 0.009 0.000 1.016 180 E CA -1.160 55.243 56.400 0.005 0.000 0.924 180 E CB -0.113 29.588 29.700 0.002 0.000 0.961 180 E HN 0.299 nan 8.360 nan 0.000 0.459 181 P HA -0.042 nan 4.420 nan 0.000 0.267 181 P C -0.420 176.885 177.300 0.008 0.000 1.205 181 P CA -0.329 62.782 63.100 0.018 0.000 0.765 181 P CB 0.329 32.041 31.700 0.020 0.000 0.828 182 L N 2.811 124.042 121.223 0.014 0.000 2.514 182 L HA 0.058 4.398 4.340 -0.001 0.000 0.280 182 L C 0.379 177.241 176.870 -0.013 0.000 1.223 182 L CA 0.714 55.559 54.840 0.007 0.000 0.864 182 L CB -0.065 42.005 42.059 0.017 0.000 1.118 182 L HN 0.405 nan 8.230 nan 0.000 0.494 183 E N 4.472 124.669 120.200 -0.005 0.000 2.187 183 E HA 0.439 4.789 4.350 -0.001 0.000 0.268 183 E C -1.124 175.473 176.600 -0.005 0.000 0.896 183 E CA -0.797 55.601 56.400 -0.004 0.000 0.766 183 E CB 0.984 30.705 29.700 0.035 0.000 1.142 183 E HN 0.600 nan 8.360 nan 0.000 0.408 184 R N 3.878 124.360 120.500 -0.030 0.000 2.288 184 R HA 0.306 4.646 4.340 -0.001 0.000 0.326 184 R C -0.197 176.051 176.300 -0.087 0.000 0.959 184 R CA -0.654 55.421 56.100 -0.043 0.000 0.834 184 R CB 1.477 31.751 30.300 -0.044 0.000 1.157 184 R HN 0.394 nan 8.270 nan 0.000 0.470 185 K N 1.596 121.925 120.400 -0.118 0.000 2.132 185 K HA 0.133 4.453 4.320 -0.001 0.000 0.240 185 K C -0.124 176.377 176.600 -0.164 0.000 1.036 185 K CA -0.074 56.064 56.287 -0.249 0.000 0.888 185 K CB 0.678 33.061 32.500 -0.195 0.000 1.071 185 K HN 0.459 nan 8.250 nan 0.000 0.502 186 Q N 1.692 121.388 119.800 -0.174 0.000 2.825 186 Q HA 0.041 4.380 4.340 -0.001 0.000 0.219 186 Q C -1.854 174.108 176.000 -0.064 0.000 0.942 186 Q CA -0.312 55.438 55.803 -0.089 0.000 1.147 186 Q CB 1.122 29.824 28.738 -0.061 0.000 1.723 186 Q HN 0.502 nan 8.270 nan 0.000 0.541 187 E N 2.761 122.939 120.200 -0.036 0.000 2.338 187 E HA 0.527 4.876 4.350 -0.001 0.000 0.272 187 E C -0.810 175.801 176.600 0.017 0.000 1.029 187 E CA 0.249 56.645 56.400 -0.007 0.000 0.872 187 E CB 0.948 30.643 29.700 -0.008 0.000 1.015 187 E HN 0.415 nan 8.360 nan 0.000 0.417 188 L N 4.594 125.851 121.223 0.056 0.000 2.422 188 L HA 0.502 4.841 4.340 -0.001 0.000 0.264 188 L C -2.253 174.688 176.870 0.117 0.000 0.984 188 L CA -2.058 52.831 54.840 0.081 0.000 0.819 188 L CB 2.367 44.479 42.059 0.090 0.000 1.330 188 L HN 0.487 nan 8.230 nan 0.000 0.410 189 P HA 0.321 nan 4.420 nan 0.000 0.312 189 P C -0.611 176.785 177.300 0.160 0.000 1.308 189 P CA -0.256 62.889 63.100 0.076 0.000 0.743 189 P CB 1.035 32.759 31.700 0.039 0.000 1.364 194 R N 1.414 121.873 120.500 -0.069 0.000 2.442 194 R HA 0.398 4.738 4.340 -0.001 0.000 0.291 194 R C 0.051 176.115 176.300 -0.393 0.000 1.069 194 R CA -0.321 55.628 56.100 -0.253 0.000 1.022 194 R CB 0.393 30.480 30.300 -0.356 0.000 0.976 194 R HN 0.059 nan 8.270 nan 0.000 0.443 195 R N 3.784 124.080 120.500 -0.340 0.000 2.298 195 R HA 0.135 4.474 4.340 -0.001 0.000 0.310 195 R C -0.928 175.149 176.300 -0.371 0.000 1.068 195 R CA 0.031 55.986 56.100 -0.243 0.000 0.957 195 R CB 0.679 30.909 30.300 -0.117 0.000 1.003 195 R HN 0.525 nan 8.270 nan 0.000 0.454 196 Y N 0.407 120.707 120.300 0.000 0.000 2.549 196 Y HA 0.415 4.964 4.550 -0.001 0.000 0.339 196 Y C 0.195 176.092 175.900 -0.005 0.000 1.053 196 Y CA -1.089 57.014 58.100 0.005 0.000 1.105 196 Y CB 1.712 40.176 38.460 0.007 0.000 1.258 196 Y HN 0.140 nan 8.280 nan 0.000 0.478 197 V N 3.181 123.205 119.914 0.182 0.000 2.459 197 V HA 0.402 4.522 4.120 -0.001 0.000 0.295 197 V C -1.021 175.102 176.094 0.049 0.000 1.029 197 V CA -0.745 61.593 62.300 0.065 0.000 0.874 197 V CB 1.566 33.436 31.823 0.078 0.000 0.985 197 V HN 0.516 nan 8.190 nan 0.000 0.438 198 L N 4.809 125.981 121.223 -0.084 0.000 2.319 198 L HA 0.669 5.009 4.340 -0.001 0.000 0.281 198 L C -0.791 175.956 176.870 -0.205 0.000 1.005 198 L CA 0.022 54.824 54.840 -0.064 0.000 0.828 198 L CB 1.137 43.173 42.059 -0.039 0.000 1.227 198 L HN 0.692 nan 8.230 nan 0.000 0.415 199 H N 3.575 122.638 119.070 -0.011 0.000 2.459 199 H HA 0.723 5.279 4.556 -0.001 0.000 0.332 199 H C -0.893 174.404 175.328 -0.051 0.000 1.094 199 H CA -0.574 55.457 56.048 -0.027 0.000 1.224 199 H CB 1.884 31.633 29.762 -0.021 0.000 1.449 199 H HN 0.414 nan 8.280 nan 0.000 0.484 200 V N 4.613 124.533 119.914 0.009 0.000 2.443 200 V HA 0.415 4.535 4.120 -0.001 0.000 0.293 200 V C -0.107 175.868 176.094 -0.198 0.000 1.021 200 V CA -0.793 61.450 62.300 -0.095 0.000 0.848 200 V CB 1.247 32.994 31.823 -0.126 0.000 0.998 200 V HN 0.734 nan 8.190 nan 0.000 0.424 201 R N 2.235 122.614 120.500 -0.201 0.000 2.664 201 R HA 0.626 4.966 4.340 -0.001 0.000 0.286 201 R C -1.068 175.062 176.300 -0.282 0.000 0.967 201 R CA -0.863 55.111 56.100 -0.211 0.000 0.933 201 R CB 2.174 32.431 30.300 -0.071 0.000 1.146 201 R HN 0.760 nan 8.270 nan 0.000 0.468 202 H N 2.188 121.267 119.070 0.015 0.000 2.673 202 H HA 0.262 4.817 4.556 -0.001 0.000 0.293 202 H C -0.411 174.923 175.328 0.009 0.000 1.065 202 H CA -0.557 55.497 56.048 0.011 0.000 1.236 202 H CB 0.963 30.730 29.762 0.009 0.000 1.389 202 H HN 0.132 nan 8.280 nan 0.000 0.481 203 L N 5.555 126.849 121.223 0.118 0.000 2.360 203 L HA 0.249 4.589 4.340 -0.001 0.000 0.276 203 L C -1.625 175.282 176.870 0.062 0.000 1.121 203 L CA -1.989 52.892 54.840 0.068 0.000 0.845 203 L CB 0.090 42.176 42.059 0.046 0.000 1.143 203 L HN 0.444 nan 8.230 nan 0.000 0.452 204 P HA 0.204 nan 4.420 nan 0.000 0.272 204 P C -0.152 177.164 177.300 0.026 0.000 1.230 204 P CA -0.230 62.888 63.100 0.030 0.000 0.788 204 P CB 1.785 33.498 31.700 0.021 0.000 0.949 205 A N 0.583 123.415 122.820 0.021 0.000 1.609 205 A HA 0.202 4.522 4.320 -0.001 0.000 0.215 205 A C 0.248 177.845 177.584 0.022 0.000 1.796 205 A CA 0.217 52.268 52.037 0.024 0.000 1.303 205 A CB 0.084 19.100 19.000 0.027 0.000 1.240 205 A HN 0.597 nan 8.150 nan 0.000 0.429 206 E N 0.438 120.648 120.200 0.015 0.000 2.290 206 E HA 0.526 4.875 4.350 -0.001 0.000 0.274 206 E C -1.485 175.117 176.600 0.003 0.000 0.889 206 E CA -0.360 56.047 56.400 0.013 0.000 0.760 206 E CB 1.635 31.345 29.700 0.016 0.000 1.206 206 E HN 0.445 nan 8.360 nan 0.000 0.419 207 E N 2.560 122.761 120.200 0.002 0.000 2.355 207 E HA 0.466 4.816 4.350 -0.001 0.000 0.261 207 E C -0.750 175.845 176.600 -0.007 0.000 0.943 207 E CA -1.077 55.320 56.400 -0.005 0.000 0.806 207 E CB 1.532 31.228 29.700 -0.007 0.000 1.286 207 E HN 0.320 nan 8.360 nan 0.000 0.424 208 I N 1.741 122.302 120.570 -0.014 0.000 2.378 208 I HA 0.153 4.322 4.170 -0.001 0.000 0.291 208 I C -0.298 175.806 176.117 -0.022 0.000 0.992 208 I CA -0.515 60.773 61.300 -0.021 0.000 1.154 208 I CB 1.226 39.209 38.000 -0.029 0.000 1.315 208 I HN 0.520 nan 8.210 nan 0.000 0.448 209 Q N 5.605 125.394 119.800 -0.018 0.000 2.389 209 Q HA 0.168 4.508 4.340 -0.001 0.000 0.244 209 Q C -0.350 175.635 176.000 -0.025 0.000 1.056 209 Q CA -0.027 55.768 55.803 -0.012 0.000 0.908 209 Q CB 0.678 29.424 28.738 0.013 0.000 1.273 209 Q HN 0.562 nan 8.270 nan 0.000 0.471 210 E N 4.851 125.031 120.200 -0.034 0.000 2.133 210 E HA 0.336 4.685 4.350 -0.001 0.000 0.274 210 E C -1.264 175.305 176.600 -0.051 0.000 0.930 210 E CA -0.561 55.813 56.400 -0.044 0.000 0.770 210 E CB 1.058 30.733 29.700 -0.043 0.000 1.104 210 E HN 0.668 nan 8.360 nan 0.000 0.403 211 I N 2.698 123.237 120.570 -0.051 0.000 2.603 211 I HA 0.320 4.489 4.170 -0.001 0.000 0.300 211 I C -0.905 175.137 176.117 -0.126 0.000 1.017 211 I CA -0.347 60.890 61.300 -0.106 0.000 1.098 211 I CB 2.184 40.097 38.000 -0.146 0.000 1.279 211 I HN 0.418 nan 8.210 nan 0.000 0.437 212 T N 7.144 121.595 114.554 -0.172 0.000 3.078 212 T HA 0.470 4.819 4.350 -0.001 0.000 0.328 212 T C -0.048 174.548 174.700 -0.173 0.000 0.987 212 T CA -0.272 61.732 62.100 -0.159 0.000 1.049 212 T CB 0.791 69.563 68.868 -0.160 0.000 1.011 212 T HN 0.412 nan 8.240 nan 0.000 0.463 213 I N 1.600 122.065 120.570 -0.176 0.000 2.612 213 I HA 0.774 4.944 4.170 -0.001 0.000 0.295 213 I C 0.137 176.302 176.117 0.080 0.000 1.011 213 I CA -0.618 60.615 61.300 -0.112 0.000 1.326 213 I CB 0.511 38.379 38.000 -0.219 0.000 1.427 213 I HN 1.013 nan 8.210 nan 0.000 0.537 214 H N 3.974 123.019 119.070 -0.042 0.000 3.184 214 H HA 0.476 5.032 4.556 -0.001 0.000 0.317 214 H C -2.465 172.864 175.328 0.000 0.000 1.065 214 H CA -0.992 55.051 56.048 -0.008 0.000 1.462 214 H CB 1.486 31.240 29.762 -0.014 0.000 2.037 214 H HN 0.904 nan 8.280 nan 0.000 0.431 227 T N 2.051 116.656 114.554 0.086 0.000 2.933 227 T HA 0.747 5.096 4.350 -0.001 0.000 0.305 227 T C -1.817 173.011 174.700 0.212 0.000 1.092 227 T CA -0.276 61.873 62.100 0.082 0.000 1.008 227 T CB 1.399 70.314 68.868 0.080 0.000 1.102 227 T HN 0.783 nan 8.240 nan 0.000 0.469 228 H N 1.516 120.607 119.070 0.036 0.000 3.137 228 H HA 0.451 5.007 4.556 -0.001 0.000 0.336 228 H C -0.882 174.494 175.328 0.080 0.000 1.055 228 H CA -0.515 55.608 56.048 0.124 0.000 1.349 228 H CB 0.980 30.903 29.762 0.269 0.000 1.939 228 H HN 0.458 nan 8.280 nan 0.000 0.487 229 R N 2.733 122.974 120.500 -0.431 0.000 2.573 229 R HA 0.697 5.036 4.340 -0.001 0.000 0.272 229 R C -0.340 175.657 176.300 -0.506 0.000 1.009 229 R CA -0.997 54.907 56.100 -0.327 0.000 1.059 229 R CB 1.875 32.066 30.300 -0.182 0.000 1.112 229 R HN 0.818 nan 8.270 nan 0.000 0.517 230 R N 0.221 120.604 120.500 -0.195 0.000 2.712 230 R HA 0.296 4.635 4.340 -0.001 0.000 0.272 230 R C -1.411 174.878 176.300 -0.018 0.000 1.032 230 R CA -0.957 55.095 56.100 -0.081 0.000 0.874 230 R CB 1.209 31.546 30.300 0.060 0.000 1.256 230 R HN 0.511 nan 8.270 nan 0.000 0.468 231 R N 1.313 121.816 120.500 0.006 0.000 2.543 231 R HA 0.317 4.657 4.340 -0.001 0.000 0.277 231 R C -1.082 175.230 176.300 0.021 0.000 1.074 231 R CA -0.307 55.800 56.100 0.012 0.000 1.076 231 R CB 0.600 30.912 30.300 0.020 0.000 0.993 231 R HN 0.496 nan 8.270 nan 0.000 0.459 232 L N 6.016 127.249 121.223 0.016 0.000 2.534 232 L HA 0.316 4.656 4.340 -0.001 0.000 0.259 232 L C -1.365 175.515 176.870 0.016 0.000 1.108 232 L CA -0.137 54.713 54.840 0.017 0.000 0.905 232 L CB 1.186 43.251 42.059 0.009 0.000 1.138 232 L HN 0.585 nan 8.230 nan 0.000 0.475 233 L N 2.937 124.174 121.223 0.025 0.000 2.452 233 L HA 0.540 4.880 4.340 -0.001 0.000 0.267 233 L C 0.921 177.803 176.870 0.019 0.000 1.188 233 L CA -0.127 54.730 54.840 0.028 0.000 0.821 233 L CB 0.821 42.907 42.059 0.045 0.000 1.102 233 L HN 0.721 nan 8.230 nan 0.000 0.470 234 A N 3.364 126.195 122.820 0.019 0.000 2.320 234 A HA 0.410 4.729 4.320 -0.001 0.000 0.287 234 A C -1.676 175.915 177.584 0.012 0.000 1.181 234 A CA -1.411 50.632 52.037 0.011 0.000 0.831 234 A CB 0.428 19.435 19.000 0.013 0.000 1.102 234 A HN 0.557 nan 8.150 nan 0.000 0.513 235 P HA -0.230 nan 4.420 nan 0.000 0.217 235 P C 0.693 177.992 177.300 -0.001 0.000 1.162 235 P CA 1.725 64.823 63.100 -0.003 0.000 0.901 235 P CB 0.160 31.852 31.700 -0.014 0.000 0.793 236 D N -0.957 119.443 120.400 -0.000 0.000 2.126 236 D HA -0.229 4.410 4.640 -0.001 0.000 0.190 236 D C 2.007 178.313 176.300 0.010 0.000 1.001 236 D CA 1.476 55.477 54.000 0.003 0.000 0.841 236 D CB -0.864 39.940 40.800 0.006 0.000 0.949 236 D HN 0.179 nan 8.370 nan 0.000 0.446 237 Q N 0.774 120.585 119.800 0.019 0.000 2.112 237 Q HA -0.136 4.204 4.340 -0.001 0.000 0.206 237 Q C 2.024 178.048 176.000 0.040 0.000 0.987 237 Q CA 1.406 57.228 55.803 0.032 0.000 0.858 237 Q CB -0.486 28.274 28.738 0.037 0.000 0.905 237 Q HN 0.200 nan 8.270 nan 0.000 0.420 238 V N -0.502 119.435 119.914 0.038 0.000 2.358 238 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 238 V C 2.333 178.419 176.094 -0.014 0.000 1.047 238 V CA 1.523 63.852 62.300 0.048 0.000 1.035 238 V CB -0.561 31.293 31.823 0.051 0.000 0.658 238 V HN 0.295 nan 8.190 nan 0.000 0.452 239 V N 0.055 119.954 119.914 -0.025 0.000 2.343 239 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 239 V C 2.563 178.637 176.094 -0.033 0.000 1.051 239 V CA 2.105 64.378 62.300 -0.045 0.000 1.036 239 V CB -0.903 30.902 31.823 -0.029 0.000 0.654 239 V HN 0.467 nan 8.190 nan 0.000 0.451 240 R N -0.002 120.493 120.500 -0.008 0.000 2.091 240 R HA -0.212 4.128 4.340 -0.001 0.000 0.238 240 R C 2.335 178.634 176.300 -0.001 0.000 1.136 240 R CA 1.908 58.011 56.100 0.004 0.000 0.959 240 R CB -0.370 29.941 30.300 0.019 0.000 0.856 240 R HN 0.608 nan 8.270 nan 0.000 0.437 241 E N 0.443 120.642 120.200 -0.001 0.000 2.204 241 E HA -0.157 4.192 4.350 -0.001 0.000 0.195 241 E C 1.951 178.441 176.600 -0.184 0.000 0.990 241 E CA 0.781 57.181 56.400 -0.000 0.000 0.821 241 E CB 0.025 29.797 29.700 0.120 0.000 0.750 241 E HN 0.288 nan 8.360 nan 0.000 0.477 242 L N -0.173 120.906 121.223 -0.240 0.000 2.095 242 L HA -0.142 4.198 4.340 -0.001 0.000 0.204 242 L C 2.333 179.207 176.870 0.007 0.000 1.080 242 L CA 0.535 55.213 54.840 -0.271 0.000 0.759 242 L CB -0.183 41.741 42.059 -0.226 0.000 0.914 242 L HN 0.029 nan 8.230 nan 0.000 0.439 243 V N 0.005 119.925 119.914 0.011 0.000 2.255 243 V HA -0.328 3.791 4.120 -0.001 0.000 0.247 243 V C 2.556 178.667 176.094 0.028 0.000 1.051 243 V CA 2.070 64.394 62.300 0.039 0.000 1.018 243 V CB -0.692 31.144 31.823 0.022 0.000 0.641 243 V HN 0.467 nan 8.190 nan 0.000 0.445 244 R N 0.969 121.481 120.500 0.021 0.000 2.316 244 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 244 R C 1.651 177.978 176.300 0.045 0.000 1.137 244 R CA 1.622 57.742 56.100 0.034 0.000 1.012 244 R CB -0.147 30.182 30.300 0.048 0.000 0.859 244 R HN 0.678 nan 8.270 nan 0.000 0.474 245 S N -3.271 112.459 115.700 0.049 0.000 2.819 245 S HA 0.396 4.866 4.470 -0.001 0.000 0.249 245 S C 0.773 175.364 174.600 -0.014 0.000 1.030 245 S CA -0.141 58.101 58.200 0.070 0.000 1.052 245 S CB 1.408 64.723 63.200 0.191 0.000 1.017 245 S HN 0.460 nan 8.310 nan 0.000 0.576 246 G N 0.811 109.574 108.800 -0.062 0.000 3.134 246 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.195 246 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.195 246 G C -0.185 174.569 174.900 -0.242 0.000 1.054 246 G CA -0.656 44.309 45.100 -0.226 0.000 0.828 246 G HN 0.377 nan 8.290 nan 0.000 0.462 247 F N 2.663 122.616 119.950 0.005 0.000 2.406 247 F HA 0.523 5.049 4.527 -0.001 0.000 0.327 247 F C 0.183 175.986 175.800 0.006 0.000 1.153 247 F CA -0.148 57.865 58.000 0.022 0.000 1.218 247 F CB 0.631 39.661 39.000 0.050 0.000 1.215 247 F HN -0.107 nan 8.300 nan 0.000 0.570 248 D N 1.431 121.954 120.400 0.204 0.000 2.349 248 D HA 0.229 4.869 4.640 -0.001 0.000 0.232 248 D C -0.659 175.714 176.300 0.121 0.000 1.071 248 D CA -0.217 53.854 54.000 0.118 0.000 0.832 248 D CB 1.855 42.701 40.800 0.076 0.000 1.086 248 D HN 0.074 nan 8.370 nan 0.000 0.504 249 V N 4.132 124.091 119.914 0.075 0.000 2.397 249 V HA 0.029 4.149 4.120 -0.001 0.000 0.262 249 V C 1.776 177.881 176.094 0.019 0.000 1.047 249 V CA -0.091 62.226 62.300 0.030 0.000 1.003 249 V CB 0.127 31.948 31.823 -0.003 0.000 1.037 249 V HN 0.481 nan 8.190 nan 0.000 0.480 250 I N 2.501 123.082 120.570 0.019 0.000 3.226 250 I HA 0.586 4.756 4.170 -0.001 0.000 0.277 250 I C 0.813 176.932 176.117 0.003 0.000 1.243 250 I CA 0.530 61.840 61.300 0.016 0.000 1.459 250 I CB 0.203 38.219 38.000 0.026 0.000 1.093 250 I HN 0.517 nan 8.210 nan 0.000 0.453 251 A N 0.960 123.774 122.820 -0.010 0.000 2.589 251 A HA 0.716 5.036 4.320 -0.001 0.000 0.296 251 A C -1.327 176.242 177.584 -0.026 0.000 1.062 251 A CA -0.550 51.477 52.037 -0.016 0.000 0.686 251 A CB 1.355 20.345 19.000 -0.018 0.000 1.282 251 A HN 0.312 nan 8.150 nan 0.000 0.404 252 Q N 1.105 120.895 119.800 -0.017 0.000 2.337 252 Q HA 0.499 4.839 4.340 -0.001 0.000 0.260 252 Q C -1.404 174.598 176.000 0.003 0.000 0.982 252 Q CA -0.403 55.392 55.803 -0.014 0.000 0.734 252 Q CB 2.262 30.993 28.738 -0.012 0.000 1.272 252 Q HN 0.627 nan 8.270 nan 0.000 0.461 253 T N 3.304 117.869 114.554 0.018 0.000 2.833 253 T HA 0.419 4.769 4.350 -0.001 0.000 0.297 253 T C -2.566 172.216 174.700 0.138 0.000 1.015 253 T CA -1.698 60.431 62.100 0.047 0.000 0.963 253 T CB 1.132 70.007 68.868 0.012 0.000 0.955 253 T HN 0.219 nan 8.240 nan 0.000 0.449 254 P HA 0.516 nan 4.420 nan 0.000 0.275 254 P C -0.905 176.510 177.300 0.192 0.000 1.227 254 P CA -0.476 62.677 63.100 0.090 0.000 0.781 254 P CB 0.255 31.965 31.700 0.017 0.000 0.906 255 F N -0.638 119.286 119.950 -0.043 0.000 2.668 255 F HA 0.795 5.321 4.527 -0.001 0.000 0.309 255 F C -1.323 174.461 175.800 -0.028 0.000 1.117 255 F CA -1.788 56.189 58.000 -0.037 0.000 0.951 255 F CB 0.758 39.727 39.000 -0.051 0.000 1.323 255 F HN 0.332 nan 8.300 nan 0.000 0.451 256 A N 1.292 124.133 122.820 0.035 0.000 2.363 256 A HA 0.511 4.830 4.320 -0.001 0.000 0.270 256 A C 0.901 178.480 177.584 -0.007 0.000 1.121 256 A CA 0.050 52.050 52.037 -0.062 0.000 0.800 256 A CB 0.405 19.410 19.000 0.009 0.000 1.052 256 A HN 1.149 nan 8.150 nan 0.000 0.493 257 S N 2.488 118.116 115.700 -0.120 0.000 2.371 257 S HA -0.060 4.409 4.470 -0.001 0.000 0.224 257 S C 1.858 176.500 174.600 0.070 0.000 1.029 257 S CA 1.119 59.314 58.200 -0.008 0.000 0.978 257 S CB -0.722 62.437 63.200 -0.067 0.000 0.833 257 S HN 1.127 nan 8.310 nan 0.000 0.466 258 G N 1.180 109.996 108.800 0.027 0.000 2.470 258 G HA2 0.300 4.260 3.960 -0.001 0.000 0.220 258 G HA3 0.300 4.260 3.960 -0.001 0.000 0.220 258 G C 1.163 176.090 174.900 0.046 0.000 1.121 258 G CA 0.402 45.520 45.100 0.029 0.000 0.766 258 G HN 1.491 nan 8.290 nan 0.000 0.553 259 G N -1.969 106.875 108.800 0.073 0.000 2.132 259 G HA2 0.316 4.275 3.960 -0.001 0.000 0.228 259 G HA3 0.316 4.275 3.960 -0.001 0.000 0.228 259 G C 0.145 175.074 174.900 0.048 0.000 1.000 259 G CA 0.632 45.779 45.100 0.077 0.000 0.693 259 G HN 1.761 nan 8.290 nan 0.000 0.515 260 A N -1.798 121.043 122.820 0.035 0.000 2.597 260 A HA 1.088 5.407 4.320 -0.001 0.000 0.292 260 A C 1.072 178.661 177.584 0.009 0.000 1.057 260 A CA 1.307 53.356 52.037 0.020 0.000 0.674 260 A CB 0.650 19.658 19.000 0.013 0.000 1.278 260 A HN 2.499 nan 8.150 nan 0.000 0.416 261 G N 0.324 109.126 108.800 0.004 0.000 2.632 261 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.224 261 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.224 261 G C -0.078 174.816 174.900 -0.011 0.000 1.341 261 G CA -0.028 45.069 45.100 -0.005 0.000 0.880 261 G HN 1.098 nan 8.290 nan 0.000 0.566 262 R N 0.489 120.977 120.500 -0.020 0.000 2.638 262 R HA 0.125 4.465 4.340 -0.001 0.000 0.268 262 R C 0.425 176.696 176.300 -0.048 0.000 1.006 262 R CA 0.567 56.649 56.100 -0.029 0.000 1.088 262 R CB 0.156 30.437 30.300 -0.033 0.000 0.950 262 R HN 0.442 nan 8.270 nan 0.000 0.419 263 K N 2.880 123.249 120.400 -0.052 0.000 2.338 263 K HA -0.013 4.306 4.320 -0.001 0.000 0.290 263 K C 0.158 176.675 176.600 -0.137 0.000 1.069 263 K CA 0.009 56.241 56.287 -0.092 0.000 0.941 263 K CB 0.525 32.994 32.500 -0.051 0.000 1.023 263 K HN 0.548 nan 8.250 nan 0.000 0.477 264 D N 3.246 123.522 120.400 -0.208 0.000 2.440 264 D HA 0.079 4.718 4.640 -0.001 0.000 0.216 264 D C 0.133 176.269 176.300 -0.273 0.000 1.150 264 D CA -0.080 53.806 54.000 -0.190 0.000 0.832 264 D CB 0.300 41.016 40.800 -0.140 0.000 0.992 264 D HN 0.325 nan 8.370 nan 0.000 0.502 265 M N -0.006 119.321 119.600 -0.455 0.000 2.618 265 M HA 0.507 4.987 4.480 -0.001 0.000 0.281 265 M C -2.040 173.981 176.300 -0.466 0.000 1.267 265 M CA -0.856 54.097 55.300 -0.578 0.000 0.845 265 M CB 3.001 34.964 32.600 -1.062 0.000 1.732 265 M HN -0.256 nan 8.290 nan 0.000 0.461 266 V N 2.620 122.423 119.914 -0.185 0.000 2.577 266 V HA 0.479 4.599 4.120 -0.001 0.000 0.303 266 V C -1.196 175.023 176.094 0.208 0.000 1.042 266 V CA -0.731 61.595 62.300 0.044 0.000 0.872 266 V CB 1.891 33.712 31.823 -0.003 0.000 0.998 266 V HN 0.736 nan 8.190 nan 0.000 0.423 267 L N 5.601 126.983 121.223 0.264 0.000 2.257 267 L HA 0.589 4.929 4.340 -0.001 0.000 0.290 267 L C -0.562 176.258 176.870 -0.084 0.000 1.044 267 L CA -0.150 54.673 54.840 -0.028 0.000 0.810 267 L CB 1.288 43.145 42.059 -0.337 0.000 1.193 267 L HN 0.478 nan 8.230 nan 0.000 0.425 268 V N 4.957 124.801 119.914 -0.117 0.000 2.427 268 V HA 0.314 4.434 4.120 -0.001 0.000 0.286 268 V C -0.241 175.757 176.094 -0.159 0.000 1.034 268 V CA -0.632 61.594 62.300 -0.124 0.000 0.893 268 V CB 1.724 33.464 31.823 -0.138 0.000 0.982 268 V HN 0.696 nan 8.190 nan 0.000 0.452 269 E N 3.566 123.699 120.200 -0.111 0.000 2.156 269 E HA 0.730 5.080 4.350 -0.001 0.000 0.279 269 E C -0.435 176.124 176.600 -0.068 0.000 0.965 269 E CA -0.417 55.934 56.400 -0.082 0.000 0.789 269 E CB 1.989 31.669 29.700 -0.034 0.000 1.098 269 E HN 0.778 nan 8.360 nan 0.000 0.397 270 A N 2.421 125.201 122.820 -0.067 0.000 2.435 270 A HA 0.758 5.078 4.320 -0.001 0.000 0.304 270 A C -0.654 177.039 177.584 0.182 0.000 1.064 270 A CA -0.722 51.319 52.037 0.007 0.000 0.727 270 A CB 1.347 20.224 19.000 -0.206 0.000 1.284 270 A HN 0.422 nan 8.150 nan 0.000 0.415 271 V N -1.102 119.001 119.914 0.314 0.000 3.114 271 V HA 0.835 4.955 4.120 -0.001 0.000 0.308 271 V C -0.658 175.664 176.094 0.381 0.000 1.168 271 V CA -0.952 61.544 62.300 0.327 0.000 1.015 271 V CB 1.840 33.764 31.823 0.169 0.000 1.050 271 V HN 0.912 nan 8.190 nan 0.000 0.433 272 M N 4.801 124.539 119.600 0.231 0.000 2.113 272 M HA 0.677 5.156 4.480 -0.001 0.000 0.352 272 M C -2.124 174.184 176.300 0.013 0.000 1.170 272 M CA -2.178 53.138 55.300 0.026 0.000 1.053 272 M CB 0.680 33.254 32.600 -0.044 0.000 1.601 272 M HN 0.816 nan 8.290 nan 0.000 0.459 273 P HA 0.000 nan 4.420 nan 0.000 0.216 273 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 273 P CB 0.000 31.691 31.700 -0.016 0.000 0.726