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 3mc0_1_D DATA FIRST_RESID 2 DATA SEQUENCE PDPKLDELNK VSDYKSNKGT MGNVMNLYMS PPVEGRGVIN SRQFLSHDLI DATA SEQUENCE FPIEYKSYNE VKTELENTEL ANNYKGKKVD IFGVPYFYTc IIPKSEXXXX DATA SEQUENCE XNFGGCcMYG GLTFNSSENE RDKLITVQVT IDNRQSLGFT ITTNKNMVTI DATA SEQUENCE QELDYKARHW LTKEKKLYEF DGSAFESGYI KFTEKNNTSF WFDLFPKKEL DATA SEQUENCE VPFVPYKFLN IYGDNKVVDS KSIKMEVFLN TH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.382 177.300 0.137 0.000 1.155 2 P CA 0.000 63.192 63.100 0.154 0.000 0.800 2 P CB 0.000 31.780 31.700 0.134 0.000 0.726 3 D N 3.418 123.763 120.400 -0.091 0.000 2.443 3 D HA 0.186 4.827 4.640 0.001 0.000 0.234 3 D C -1.860 174.062 176.300 -0.630 0.000 1.172 3 D CA 0.090 53.815 54.000 -0.458 0.000 0.878 3 D CB 0.493 41.044 40.800 -0.415 0.000 1.204 3 D HN 0.232 nan 8.370 nan 0.000 0.453 4 P HA 0.289 nan 4.420 nan 0.000 0.290 4 P C -0.683 176.281 177.300 -0.560 0.000 1.275 4 P CA -0.679 61.862 63.100 -0.931 0.000 0.841 4 P CB 1.426 32.185 31.700 -1.568 0.000 1.042 5 K N 1.083 121.306 120.400 -0.296 0.000 2.087 5 K HA 0.258 4.579 4.320 0.001 0.000 0.255 5 K C 0.949 177.490 176.600 -0.098 0.000 0.988 5 K CA -0.831 55.361 56.287 -0.160 0.000 0.915 5 K CB 0.488 32.934 32.500 -0.090 0.000 1.043 5 K HN 0.231 nan 8.250 nan 0.000 0.457 6 L N 2.220 123.428 121.223 -0.025 0.000 2.642 6 L HA -0.138 4.203 4.340 0.001 0.000 0.236 6 L C 1.405 178.293 176.870 0.030 0.000 1.169 6 L CA 1.401 56.258 54.840 0.029 0.000 0.851 6 L CB -1.990 40.106 42.059 0.063 0.000 0.968 6 L HN 0.699 nan 8.230 nan 0.000 0.453 7 D N -0.085 120.321 120.400 0.010 0.000 2.162 7 D HA -0.190 4.451 4.640 0.001 0.000 0.203 7 D C 1.604 177.926 176.300 0.036 0.000 0.967 7 D CA 1.113 55.126 54.000 0.022 0.000 0.840 7 D CB -0.288 40.520 40.800 0.013 0.000 0.972 7 D HN 0.552 nan 8.370 nan 0.000 0.482 8 E N 0.469 120.686 120.200 0.029 0.000 2.385 8 E HA 0.038 4.389 4.350 0.001 0.000 0.194 8 E C 0.634 177.294 176.600 0.100 0.000 1.013 8 E CA -0.076 56.361 56.400 0.061 0.000 0.866 8 E CB -0.046 29.694 29.700 0.066 0.000 0.832 8 E HN 0.305 nan 8.360 nan 0.000 0.500 9 L N 2.053 123.333 121.223 0.096 0.000 2.418 9 L HA 0.198 4.539 4.340 0.001 0.000 0.265 9 L C 0.281 177.263 176.870 0.186 0.000 1.143 9 L CA -0.637 54.302 54.840 0.165 0.000 0.809 9 L CB 0.421 42.590 42.059 0.184 0.000 1.124 9 L HN -0.075 nan 8.230 nan 0.000 0.456 10 N N 1.240 120.087 118.700 0.245 0.000 2.479 10 N HA 0.125 4.866 4.740 0.001 0.000 0.257 10 N C -0.836 174.790 175.510 0.193 0.000 1.232 10 N CA -0.305 52.883 53.050 0.230 0.000 0.920 10 N CB 0.571 39.228 38.487 0.283 0.000 1.105 10 N HN 0.335 nan 8.380 nan 0.000 0.444 11 K N 1.594 122.069 120.400 0.126 0.000 2.182 11 K HA 0.210 4.531 4.320 0.001 0.000 0.262 11 K C 0.594 177.181 176.600 -0.021 0.000 0.957 11 K CA -0.560 55.745 56.287 0.030 0.000 0.842 11 K CB 1.800 34.327 32.500 0.045 0.000 1.099 11 K HN 0.224 nan 8.250 nan 0.000 0.438 12 V N 1.433 121.218 119.914 -0.214 0.000 2.332 12 V HA -0.286 3.835 4.120 0.001 0.000 0.248 12 V C 2.238 178.330 176.094 -0.004 0.000 1.055 12 V CA 2.611 64.803 62.300 -0.181 0.000 1.038 12 V CB -0.629 30.982 31.823 -0.354 0.000 0.651 12 V HN 0.882 nan 8.190 nan 0.000 0.450 13 S N -0.297 115.394 115.700 -0.014 0.000 2.402 13 S HA -0.212 4.258 4.470 0.001 0.000 0.229 13 S C 1.636 176.262 174.600 0.043 0.000 1.021 13 S CA 1.399 59.608 58.200 0.015 0.000 0.974 13 S CB -0.492 62.712 63.200 0.008 0.000 0.800 13 S HN 0.581 nan 8.310 nan 0.000 0.484 14 D N 0.480 120.919 120.400 0.066 0.000 2.144 14 D HA -0.064 4.577 4.640 0.001 0.000 0.199 14 D C 1.590 177.954 176.300 0.106 0.000 0.984 14 D CA 1.076 55.124 54.000 0.081 0.000 0.834 14 D CB -0.543 40.319 40.800 0.103 0.000 0.955 14 D HN 0.484 nan 8.370 nan 0.000 0.465 15 Y N 1.849 122.163 120.300 0.023 0.000 2.097 15 Y HA -0.240 4.311 4.550 0.001 0.000 0.282 15 Y C 2.366 178.270 175.900 0.006 0.000 1.152 15 Y CA 1.788 59.907 58.100 0.032 0.000 1.136 15 Y CB -0.116 38.372 38.460 0.046 0.000 0.975 15 Y HN -0.163 nan 8.280 nan 0.000 0.498 16 K N -0.619 119.797 120.400 0.027 0.000 2.057 16 K HA -0.148 4.173 4.320 0.001 0.000 0.207 16 K C 2.050 178.607 176.600 -0.071 0.000 1.049 16 K CA 1.724 57.980 56.287 -0.051 0.000 0.931 16 K CB -0.209 32.292 32.500 0.001 0.000 0.714 16 K HN 0.303 nan 8.250 nan 0.000 0.440 17 S N 1.026 116.705 115.700 -0.035 0.000 2.423 17 S HA -0.106 4.365 4.470 0.001 0.000 0.231 17 S C 1.372 175.939 174.600 -0.055 0.000 1.014 17 S CA 1.113 59.294 58.200 -0.032 0.000 0.965 17 S CB -0.291 62.904 63.200 -0.008 0.000 0.785 17 S HN 0.372 nan 8.310 nan 0.000 0.495 18 N N 1.247 119.893 118.700 -0.090 0.000 2.421 18 N HA 0.064 4.805 4.740 0.001 0.000 0.201 18 N C -0.232 175.178 175.510 -0.166 0.000 1.198 18 N CA 0.090 53.075 53.050 -0.109 0.000 0.838 18 N CB -0.501 37.928 38.487 -0.097 0.000 1.011 18 N HN 0.245 nan 8.380 nan 0.000 0.463 19 K N -2.024 118.276 120.400 -0.167 0.000 3.230 19 K HA -0.131 4.190 4.320 0.001 0.000 0.285 19 K C 0.308 176.753 176.600 -0.259 0.000 1.196 19 K CA 0.618 56.809 56.287 -0.161 0.000 0.838 19 K CB -1.968 30.474 32.500 -0.097 0.000 1.262 19 K HN 0.343 nan 8.250 nan 0.000 0.492 20 G N 0.462 108.963 108.800 -0.499 0.000 2.476 20 G HA2 0.367 4.328 3.960 0.001 0.000 0.269 20 G HA3 0.367 4.328 3.960 0.001 0.000 0.269 20 G C -0.236 174.448 174.900 -0.361 0.000 1.195 20 G CA -0.158 44.470 45.100 -0.786 0.000 0.843 20 G HN 0.049 nan 8.290 nan 0.000 0.545 21 T N 2.674 117.143 114.554 -0.142 0.000 2.801 21 T HA 0.133 4.484 4.350 0.001 0.000 0.306 21 T C 1.279 175.946 174.700 -0.055 0.000 1.020 21 T CA -0.345 61.635 62.100 -0.200 0.000 0.948 21 T CB 1.314 69.975 68.868 -0.346 0.000 0.962 21 T HN 0.437 nan 8.240 nan 0.000 0.465 22 M N 3.289 122.870 119.600 -0.033 0.000 2.358 22 M HA 0.076 4.557 4.480 0.001 0.000 0.264 22 M C 2.204 178.381 176.300 -0.205 0.000 1.064 22 M CA 1.428 56.687 55.300 -0.069 0.000 1.093 22 M CB -0.713 31.927 32.600 0.066 0.000 1.401 22 M HN 0.716 nan 8.290 nan 0.000 0.440 23 G N 0.229 108.858 108.800 -0.285 0.000 2.485 23 G HA2 -0.288 3.673 3.960 0.001 0.000 0.221 23 G HA3 -0.288 3.673 3.960 0.001 0.000 0.221 23 G C 1.434 176.232 174.900 -0.169 0.000 1.115 23 G CA 1.195 46.202 45.100 -0.154 0.000 0.751 23 G HN 0.530 nan 8.290 nan 0.000 0.567 24 N N 0.301 118.812 118.700 -0.315 0.000 2.120 24 N HA -0.106 4.635 4.740 0.001 0.000 0.188 24 N C 2.322 177.423 175.510 -0.682 0.000 1.024 24 N CA 1.468 54.251 53.050 -0.445 0.000 0.852 24 N CB -0.322 37.821 38.487 -0.574 0.000 1.003 24 N HN 0.265 nan 8.380 nan 0.000 0.424 25 V N 1.941 121.297 119.914 -0.929 0.000 2.488 25 V HA -0.107 4.014 4.120 0.001 0.000 0.246 25 V C 2.490 178.275 176.094 -0.514 0.000 1.046 25 V CA 0.903 62.638 62.300 -0.943 0.000 1.053 25 V CB -0.483 30.593 31.823 -1.247 0.000 0.679 25 V HN 0.246 nan 8.190 nan 0.000 0.458 26 M N 0.811 120.231 119.600 -0.300 0.000 2.089 26 M HA -0.285 4.195 4.480 0.001 0.000 0.257 26 M C 2.113 178.474 176.300 0.101 0.000 1.071 26 M CA 2.251 57.590 55.300 0.065 0.000 1.096 26 M CB -0.387 32.290 32.600 0.129 0.000 1.330 26 M HN 0.380 nan 8.290 nan 0.000 0.403 27 N N 0.497 119.217 118.700 0.034 0.000 2.244 27 N HA -0.092 4.649 4.740 0.001 0.000 0.183 27 N C 1.716 177.294 175.510 0.113 0.000 1.016 27 N CA 1.263 54.374 53.050 0.102 0.000 0.866 27 N CB -0.475 38.076 38.487 0.107 0.000 0.980 27 N HN 0.458 nan 8.380 nan 0.000 0.430 28 L N -0.599 120.621 121.223 -0.006 0.000 2.046 28 L HA -0.170 4.171 4.340 0.001 0.000 0.208 28 L C 1.521 178.326 176.870 -0.107 0.000 1.077 28 L CA 1.306 56.085 54.840 -0.102 0.000 0.747 28 L CB -0.451 41.413 42.059 -0.326 0.000 0.896 28 L HN 0.157 nan 8.230 nan 0.000 0.432 29 Y N -2.311 118.161 120.300 0.286 0.000 2.478 29 Y HA 0.088 4.638 4.550 0.001 0.000 0.261 29 Y C 2.299 178.425 175.900 0.377 0.000 1.127 29 Y CA 0.133 58.444 58.100 0.353 0.000 1.288 29 Y CB 0.119 38.750 38.460 0.285 0.000 1.084 29 Y HN 0.069 nan 8.280 nan 0.000 0.530 30 M N -1.092 118.759 119.600 0.418 0.000 2.325 30 M HA 0.053 4.534 4.480 0.001 0.000 0.265 30 M C 0.920 177.482 176.300 0.436 0.000 1.094 30 M CA 0.641 56.171 55.300 0.384 0.000 1.161 30 M CB -0.675 32.054 32.600 0.216 0.000 1.358 30 M HN -0.108 nan 8.290 nan 0.000 0.446 31 S N 1.655 117.566 115.700 0.351 0.000 2.576 31 S HA 0.157 4.627 4.470 0.001 0.000 0.272 31 S C -2.157 172.666 174.600 0.373 0.000 1.352 31 S CA -0.887 57.507 58.200 0.324 0.000 1.021 31 S CB -0.017 63.368 63.200 0.307 0.000 0.887 31 S HN 0.138 nan 8.310 nan 0.000 0.542 32 P HA 0.180 nan 4.420 nan 0.000 0.267 32 P C -2.435 174.925 177.300 0.099 0.000 1.200 32 P CA -1.133 62.084 63.100 0.195 0.000 0.772 32 P CB -0.572 31.193 31.700 0.109 0.000 0.855 33 P HA 0.071 nan 4.420 nan 0.000 0.276 33 P C -0.418 176.623 177.300 -0.433 0.000 1.252 33 P CA -0.171 62.487 63.100 -0.735 0.000 0.802 33 P CB 0.614 31.401 31.700 -1.521 0.000 1.035 34 V N 1.888 121.459 119.914 -0.572 0.000 2.614 34 V HA 0.104 4.225 4.120 0.001 0.000 0.291 34 V C 0.664 176.499 176.094 -0.433 0.000 1.049 34 V CA 0.599 62.655 62.300 -0.408 0.000 1.038 34 V CB -0.148 31.392 31.823 -0.472 0.000 0.980 34 V HN 0.567 nan 8.190 nan 0.000 0.481 35 E N 2.494 122.546 120.200 -0.246 0.000 2.331 35 E HA 0.718 5.069 4.350 0.001 0.000 0.275 35 E C -0.285 176.244 176.600 -0.118 0.000 0.895 35 E CA -0.619 55.644 56.400 -0.229 0.000 0.753 35 E CB 2.453 32.037 29.700 -0.195 0.000 1.216 35 E HN 0.832 nan 8.360 nan 0.000 0.434 36 G N 1.324 110.056 108.800 -0.114 0.000 2.692 36 G HA2 0.586 4.547 3.960 0.001 0.000 0.291 36 G HA3 0.586 4.547 3.960 0.001 0.000 0.291 36 G C -1.293 173.570 174.900 -0.061 0.000 1.423 36 G CA -0.670 44.384 45.100 -0.078 0.000 0.843 36 G HN 0.133 nan 8.290 nan 0.000 0.486 37 R N -0.356 120.129 120.500 -0.024 0.000 2.561 37 R HA 0.596 4.937 4.340 0.001 0.000 0.297 37 R C 0.547 176.854 176.300 0.013 0.000 0.969 37 R CA -0.116 55.983 56.100 -0.003 0.000 0.879 37 R CB 1.512 31.823 30.300 0.019 0.000 1.178 37 R HN 1.792 nan 8.270 nan 0.000 0.445 38 G N 1.193 110.008 108.800 0.025 0.000 2.246 38 G HA2 -0.260 3.701 3.960 0.001 0.000 0.273 38 G HA3 -0.260 3.701 3.960 0.001 0.000 0.273 38 G C 0.091 175.034 174.900 0.071 0.000 1.055 38 G CA 0.583 45.716 45.100 0.056 0.000 0.851 38 G HN 0.504 nan 8.290 nan 0.000 0.500 39 V N -2.362 117.593 119.914 0.069 0.000 2.732 39 V HA 0.885 5.006 4.120 0.001 0.000 0.310 39 V C 0.589 176.845 176.094 0.271 0.000 1.053 39 V CA -1.669 60.713 62.300 0.137 0.000 0.957 39 V CB 2.173 34.063 31.823 0.111 0.000 1.018 39 V HN 0.296 nan 8.190 nan 0.000 0.452 40 I N 3.256 124.002 120.570 0.293 0.000 2.509 40 I HA 0.375 4.545 4.170 0.001 0.000 0.293 40 I C 0.032 176.246 176.117 0.162 0.000 1.020 40 I CA -0.739 60.726 61.300 0.275 0.000 1.088 40 I CB 2.010 40.095 38.000 0.142 0.000 1.267 40 I HN 0.942 nan 8.210 nan 0.000 0.430 41 N N 3.903 122.503 118.700 -0.167 0.000 2.454 41 N HA -0.036 4.704 4.740 0.001 0.000 0.254 41 N C 0.562 175.900 175.510 -0.286 0.000 1.228 41 N CA 0.044 52.643 53.050 -0.750 0.000 0.900 41 N CB 1.401 39.238 38.487 -1.083 0.000 1.089 41 N HN 0.734 nan 8.380 nan 0.000 0.449 42 S N 1.328 116.891 115.700 -0.230 0.000 2.458 42 S HA 0.041 4.511 4.470 0.001 0.000 0.223 42 S C 0.859 175.392 174.600 -0.111 0.000 1.019 42 S CA -0.088 58.046 58.200 -0.109 0.000 0.937 42 S CB 0.046 63.213 63.200 -0.056 0.000 0.788 42 S HN 0.923 nan 8.310 nan 0.000 0.511 43 R N -0.643 119.764 120.500 -0.155 0.000 2.835 43 R HA 0.533 4.874 4.340 0.001 0.000 0.271 43 R C -2.048 174.178 176.300 -0.125 0.000 1.013 43 R CA -1.013 55.022 56.100 -0.107 0.000 0.876 43 R CB 0.521 30.784 30.300 -0.063 0.000 1.348 43 R HN 0.186 nan 8.270 nan 0.000 0.453 44 Q N -0.686 119.074 119.800 -0.067 0.000 2.511 44 Q HA 0.344 4.685 4.340 0.001 0.000 0.289 44 Q C -0.987 175.043 176.000 0.051 0.000 1.021 44 Q CA -0.747 55.028 55.803 -0.047 0.000 0.785 44 Q CB 2.080 30.776 28.738 -0.070 0.000 1.472 44 Q HN 0.492 nan 8.270 nan 0.000 0.411 45 F N 0.756 120.617 119.950 -0.149 0.000 2.403 45 F HA 0.410 4.938 4.527 0.001 0.000 0.263 45 F C -0.169 175.530 175.800 -0.168 0.000 1.020 45 F CA 0.491 58.405 58.000 -0.144 0.000 1.091 45 F CB 0.058 38.968 39.000 -0.151 0.000 1.141 45 F HN 0.418 nan 8.300 nan 0.000 0.633 46 L N 0.699 121.578 121.223 -0.573 0.000 2.416 46 L HA 0.267 4.608 4.340 0.001 0.000 0.263 46 L C 1.707 178.329 176.870 -0.412 0.000 1.065 46 L CA 0.082 54.536 54.840 -0.643 0.000 0.798 46 L CB 1.258 42.754 42.059 -0.937 0.000 1.267 46 L HN 0.300 nan 8.230 nan 0.000 0.467 47 S N -1.468 114.057 115.700 -0.292 0.000 2.515 47 S HA -0.118 4.353 4.470 0.001 0.000 0.231 47 S C 1.195 175.748 174.600 -0.078 0.000 0.987 47 S CA 0.461 58.577 58.200 -0.140 0.000 0.936 47 S CB -0.469 62.693 63.200 -0.064 0.000 0.766 47 S HN 0.786 nan 8.310 nan 0.000 0.528 48 H N 0.590 119.621 119.070 -0.066 0.000 2.505 48 H HA 0.390 4.946 4.556 0.001 0.000 0.289 48 H C -0.642 174.676 175.328 -0.016 0.000 1.052 48 H CA -0.031 56.002 56.048 -0.026 0.000 1.156 48 H CB -0.524 29.225 29.762 -0.023 0.000 1.507 48 H HN 0.669 nan 8.280 nan 0.000 0.548 49 D N 0.484 120.776 120.400 -0.180 0.000 2.531 49 D HA 0.578 5.219 4.640 0.001 0.000 0.244 49 D C -0.733 175.527 176.300 -0.066 0.000 1.090 49 D CA -0.883 53.066 54.000 -0.085 0.000 0.989 49 D CB 1.939 42.663 40.800 -0.126 0.000 1.433 49 D HN 0.102 nan 8.370 nan 0.000 0.492 50 L N -0.035 121.161 121.223 -0.045 0.000 2.422 50 L HA 0.531 4.872 4.340 0.001 0.000 0.264 50 L C -0.859 175.893 176.870 -0.197 0.000 0.984 50 L CA -0.995 53.747 54.840 -0.163 0.000 0.819 50 L CB 2.092 44.035 42.059 -0.193 0.000 1.330 50 L HN 0.406 nan 8.230 nan 0.000 0.410 51 I N 1.939 122.326 120.570 -0.306 0.000 2.404 51 I HA 0.436 4.606 4.170 0.001 0.000 0.293 51 I C -1.098 174.806 176.117 -0.354 0.000 0.992 51 I CA -0.278 60.905 61.300 -0.196 0.000 1.149 51 I CB 1.603 39.538 38.000 -0.108 0.000 1.315 51 I HN 0.320 nan 8.210 nan 0.000 0.446 52 F N 6.531 126.462 119.950 -0.033 0.000 2.520 52 F HA 0.400 4.927 4.527 0.001 0.000 0.322 52 F C -1.986 173.806 175.800 -0.013 0.000 1.103 52 F CA -1.994 55.994 58.000 -0.021 0.000 0.926 52 F CB 2.071 41.051 39.000 -0.033 0.000 1.154 52 F HN 0.267 nan 8.300 nan 0.000 0.453 53 P HA 0.169 nan 4.420 nan 0.000 0.220 53 P C -0.863 176.505 177.300 0.112 0.000 1.806 53 P CA 0.400 63.566 63.100 0.109 0.000 0.976 53 P CB -0.166 31.583 31.700 0.082 0.000 1.952 54 I N -1.480 119.160 120.570 0.117 0.000 2.769 54 I HA 0.496 4.667 4.170 0.001 0.000 0.298 54 I C -0.457 175.722 176.117 0.104 0.000 1.128 54 I CA -1.700 59.655 61.300 0.092 0.000 1.031 54 I CB 3.015 41.057 38.000 0.070 0.000 1.235 54 I HN -0.108 nan 8.210 nan 0.000 0.423 55 E N 5.174 125.432 120.200 0.096 0.000 2.217 55 E HA 0.172 4.523 4.350 0.001 0.000 0.279 55 E C -1.800 174.902 176.600 0.170 0.000 1.068 55 E CA -0.232 56.240 56.400 0.120 0.000 0.882 55 E CB 0.761 30.500 29.700 0.066 0.000 1.039 55 E HN 0.639 nan 8.360 nan 0.000 0.418 56 Y N 4.579 124.936 120.300 0.096 0.000 2.326 56 Y HA 0.251 4.802 4.550 0.001 0.000 0.329 56 Y C 0.071 176.076 175.900 0.176 0.000 0.973 56 Y CA -0.710 57.453 58.100 0.105 0.000 1.162 56 Y CB 0.827 39.350 38.460 0.105 0.000 1.147 56 Y HN 0.795 nan 8.280 nan 0.000 0.456 57 K N 1.059 121.296 120.400 -0.272 0.000 1.779 57 K HA -0.311 4.009 4.320 0.001 0.000 0.128 57 K C 0.968 177.529 176.600 -0.066 0.000 1.288 57 K CA 2.050 58.223 56.287 -0.190 0.000 0.398 57 K CB -1.547 30.827 32.500 -0.210 0.000 0.609 57 K HN 0.725 nan 8.250 nan 0.000 0.874 58 S N 0.009 115.630 115.700 -0.132 0.000 2.593 58 S HA 0.092 4.563 4.470 0.001 0.000 0.217 58 S C 0.318 174.747 174.600 -0.284 0.000 0.966 58 S CA -0.153 57.903 58.200 -0.240 0.000 0.914 58 S CB -0.166 62.828 63.200 -0.344 0.000 0.776 58 S HN 0.345 nan 8.310 nan 0.000 0.523 59 Y N 2.043 122.386 120.300 0.073 0.000 2.301 59 Y HA 0.425 4.976 4.550 0.001 0.000 0.325 59 Y C 1.214 177.163 175.900 0.081 0.000 1.203 59 Y CA -0.762 57.399 58.100 0.102 0.000 1.255 59 Y CB 0.667 39.246 38.460 0.198 0.000 1.232 59 Y HN 0.116 nan 8.280 nan 0.000 0.501 60 N N 0.048 118.863 118.700 0.191 0.000 2.197 60 N HA 0.132 4.873 4.740 0.001 0.000 0.201 60 N C -0.841 174.737 175.510 0.114 0.000 1.148 60 N CA 0.015 53.135 53.050 0.117 0.000 0.883 60 N CB 0.764 39.289 38.487 0.063 0.000 1.012 60 N HN 0.614 nan 8.380 nan 0.000 0.507 61 E N 0.338 120.617 120.200 0.131 0.000 2.383 61 E HA 0.503 4.854 4.350 0.001 0.000 0.275 61 E C -1.445 175.193 176.600 0.064 0.000 0.918 61 E CA -0.805 55.648 56.400 0.088 0.000 0.764 61 E CB 3.197 32.928 29.700 0.051 0.000 1.252 61 E HN -0.246 nan 8.360 nan 0.000 0.449 62 V N 1.844 121.783 119.914 0.041 0.000 2.638 62 V HA 0.319 4.440 4.120 0.001 0.000 0.306 62 V C -0.545 175.538 176.094 -0.018 0.000 1.052 62 V CA -0.897 61.376 62.300 -0.045 0.000 0.885 62 V CB 1.931 33.709 31.823 -0.075 0.000 0.999 62 V HN 0.519 nan 8.190 nan 0.000 0.424 63 K N 2.321 122.656 120.400 -0.107 0.000 2.234 63 K HA 0.521 4.842 4.320 0.001 0.000 0.277 63 K C -0.416 176.124 176.600 -0.099 0.000 1.038 63 K CA -0.103 56.136 56.287 -0.080 0.000 0.888 63 K CB 1.339 33.770 32.500 -0.115 0.000 1.091 63 K HN 0.785 nan 8.250 nan 0.000 0.467 64 T N 2.762 117.318 114.554 0.003 0.000 2.859 64 T HA 0.189 4.540 4.350 0.001 0.000 0.281 64 T C -1.054 173.620 174.700 -0.044 0.000 1.005 64 T CA -0.611 61.466 62.100 -0.038 0.000 1.025 64 T CB 1.112 69.997 68.868 0.029 0.000 0.977 64 T HN 0.740 nan 8.240 nan 0.000 0.458 65 E N 3.763 123.877 120.200 -0.143 0.000 2.179 65 E HA 0.572 4.923 4.350 0.001 0.000 0.275 65 E C -1.080 175.581 176.600 0.101 0.000 0.945 65 E CA -0.707 55.646 56.400 -0.078 0.000 0.792 65 E CB 0.862 30.341 29.700 -0.367 0.000 1.125 65 E HN 0.493 nan 8.360 nan 0.000 0.397 66 L N 2.975 124.308 121.223 0.183 0.000 2.331 66 L HA 0.319 4.660 4.340 0.001 0.000 0.268 66 L C 1.352 178.330 176.870 0.180 0.000 1.015 66 L CA -0.323 54.634 54.840 0.195 0.000 0.807 66 L CB 1.215 43.380 42.059 0.178 0.000 1.293 66 L HN 0.711 nan 8.230 nan 0.000 0.451 67 E N 0.438 120.710 120.200 0.119 0.000 2.208 67 E HA -0.108 4.242 4.350 0.001 0.000 0.193 67 E C -0.254 176.328 176.600 -0.030 0.000 0.988 67 E CA 0.807 57.229 56.400 0.037 0.000 0.828 67 E CB 0.304 30.017 29.700 0.022 0.000 0.763 67 E HN 0.776 nan 8.360 nan 0.000 0.478 68 N N -2.986 115.731 118.700 0.028 0.000 2.934 68 N HA 0.109 4.850 4.740 0.001 0.000 0.253 68 N C 0.031 175.594 175.510 0.087 0.000 1.466 68 N CA -0.340 52.718 53.050 0.013 0.000 0.858 68 N CB 0.797 39.277 38.487 -0.010 0.000 1.459 68 N HN -0.300 nan 8.380 nan 0.000 0.532 69 T N -0.688 113.915 114.554 0.081 0.000 2.788 69 T HA -0.154 4.197 4.350 0.001 0.000 0.268 69 T C 1.151 175.887 174.700 0.060 0.000 1.044 69 T CA 1.782 63.931 62.100 0.082 0.000 1.139 69 T CB -0.334 68.565 68.868 0.052 0.000 0.867 69 T HN 0.660 nan 8.240 nan 0.000 0.454 70 E N 0.321 120.546 120.200 0.041 0.000 2.072 70 E HA -0.128 4.223 4.350 0.001 0.000 0.191 70 E C 2.189 178.814 176.600 0.041 0.000 0.985 70 E CA 0.777 57.194 56.400 0.029 0.000 0.801 70 E CB -0.171 29.538 29.700 0.015 0.000 0.750 70 E HN 0.243 nan 8.360 nan 0.000 0.452 71 L N 1.095 122.355 121.223 0.063 0.000 2.012 71 L HA -0.171 4.169 4.340 0.001 0.000 0.210 71 L C 2.311 179.284 176.870 0.172 0.000 1.073 71 L CA 2.302 57.205 54.840 0.106 0.000 0.748 71 L CB -0.848 41.285 42.059 0.123 0.000 0.891 71 L HN 0.201 nan 8.230 nan 0.000 0.431 72 A N -0.755 122.162 122.820 0.161 0.000 1.933 72 A HA -0.221 4.100 4.320 0.001 0.000 0.218 72 A C 2.056 179.726 177.584 0.144 0.000 1.175 72 A CA 1.849 53.993 52.037 0.177 0.000 0.628 72 A CB -0.747 18.323 19.000 0.115 0.000 0.814 72 A HN 0.605 nan 8.150 nan 0.000 0.444 73 N N 0.263 119.012 118.700 0.082 0.000 2.309 73 N HA -0.138 4.603 4.740 0.001 0.000 0.182 73 N C 1.545 177.074 175.510 0.031 0.000 1.018 73 N CA 0.980 54.060 53.050 0.051 0.000 0.876 73 N CB -0.743 37.760 38.487 0.026 0.000 0.972 73 N HN 0.698 nan 8.380 nan 0.000 0.434 74 N N -0.310 118.377 118.700 -0.023 0.000 2.192 74 N HA -0.189 4.552 4.740 0.001 0.000 0.188 74 N C 0.454 175.849 175.510 -0.192 0.000 1.013 74 N CA 1.125 54.072 53.050 -0.171 0.000 0.863 74 N CB 0.053 38.301 38.487 -0.398 0.000 0.990 74 N HN 0.285 nan 8.380 nan 0.000 0.430 75 Y N 0.094 120.495 120.300 0.169 0.000 2.430 75 Y HA 0.270 4.821 4.550 0.001 0.000 0.248 75 Y C 0.511 176.523 175.900 0.187 0.000 1.108 75 Y CA -0.295 57.922 58.100 0.196 0.000 1.264 75 Y CB 0.228 38.748 38.460 0.099 0.000 1.172 75 Y HN -0.164 nan 8.280 nan 0.000 0.520 76 K N 0.730 121.266 120.400 0.225 0.000 2.451 76 K HA 0.229 4.550 4.320 0.001 0.000 0.280 76 K C 1.263 177.927 176.600 0.108 0.000 1.020 76 K CA 1.167 57.524 56.287 0.118 0.000 1.008 76 K CB 0.030 32.565 32.500 0.058 0.000 0.917 76 K HN 0.491 nan 8.250 nan 0.000 0.478 77 G N 2.924 111.769 108.800 0.075 0.000 2.189 77 G HA2 -0.250 3.711 3.960 0.001 0.000 0.267 77 G HA3 -0.250 3.711 3.960 0.001 0.000 0.267 77 G C -0.260 174.714 174.900 0.124 0.000 0.975 77 G CA 0.446 45.589 45.100 0.071 0.000 0.644 77 G HN 0.555 nan 8.290 nan 0.000 0.537 78 K N 0.243 120.767 120.400 0.207 0.000 2.118 78 K HA 0.442 4.762 4.320 0.001 0.000 0.254 78 K C 0.158 176.932 176.600 0.291 0.000 0.961 78 K CA -0.890 55.549 56.287 0.253 0.000 0.876 78 K CB 1.519 34.258 32.500 0.397 0.000 1.077 78 K HN 0.208 nan 8.250 nan 0.000 0.440 79 K N 2.088 122.636 120.400 0.247 0.000 2.349 79 K HA 0.153 4.474 4.320 0.001 0.000 0.289 79 K C -0.240 176.515 176.600 0.258 0.000 1.064 79 K CA -0.287 56.131 56.287 0.218 0.000 0.947 79 K CB 0.266 32.858 32.500 0.154 0.000 1.007 79 K HN 0.473 nan 8.250 nan 0.000 0.478 80 V N 0.159 120.184 119.914 0.186 0.000 3.141 80 V HA 0.551 4.672 4.120 0.001 0.000 0.312 80 V C -0.962 175.112 176.094 -0.034 0.000 1.157 80 V CA -1.105 61.249 62.300 0.089 0.000 1.041 80 V CB 2.042 33.864 31.823 -0.001 0.000 1.071 80 V HN 0.586 nan 8.190 nan 0.000 0.441 81 D N 1.229 121.580 120.400 -0.082 0.000 2.198 81 D HA 0.701 5.342 4.640 0.001 0.000 0.247 81 D C -0.619 175.552 176.300 -0.216 0.000 1.010 81 D CA -0.016 53.916 54.000 -0.112 0.000 0.880 81 D CB 2.404 43.182 40.800 -0.037 0.000 1.209 81 D HN 0.626 nan 8.370 nan 0.000 0.451 82 I N 1.029 121.462 120.570 -0.229 0.000 2.474 82 I HA 0.450 4.621 4.170 0.001 0.000 0.294 82 I C -1.037 175.018 176.117 -0.103 0.000 1.005 82 I CA -0.937 60.197 61.300 -0.277 0.000 1.113 82 I CB 1.719 39.470 38.000 -0.416 0.000 1.289 82 I HN 0.143 nan 8.210 nan 0.000 0.436 83 F N 4.620 124.428 119.950 -0.236 0.000 2.653 83 F HA 0.755 5.283 4.527 0.001 0.000 0.327 83 F C -0.264 175.393 175.800 -0.237 0.000 1.195 83 F CA -0.195 57.682 58.000 -0.205 0.000 0.993 83 F CB 1.591 40.503 39.000 -0.148 0.000 1.259 83 F HN 0.519 nan 8.300 nan 0.000 0.478 84 G N 2.823 111.433 108.800 -0.317 0.000 2.554 84 G HA2 0.489 4.450 3.960 0.001 0.000 0.306 84 G HA3 0.489 4.450 3.960 0.001 0.000 0.306 84 G C -2.239 172.441 174.900 -0.366 0.000 1.320 84 G CA -0.720 44.251 45.100 -0.215 0.000 0.800 84 G HN 0.403 nan 8.290 nan 0.000 0.481 85 V N 2.927 122.720 119.914 -0.201 0.000 2.348 85 V HA 0.438 4.559 4.120 0.001 0.000 0.270 85 V C -1.770 174.250 176.094 -0.123 0.000 1.037 85 V CA -1.062 61.149 62.300 -0.148 0.000 0.872 85 V CB 1.010 32.859 31.823 0.042 0.000 1.002 85 V HN 0.585 nan 8.190 nan 0.000 0.464 86 P HA 0.470 nan 4.420 nan 0.000 0.279 86 P C -1.474 175.556 177.300 -0.449 0.000 1.252 86 P CA -0.271 62.526 63.100 -0.504 0.000 0.811 86 P CB 1.203 32.396 31.700 -0.845 0.000 1.035 87 Y N -1.879 117.906 120.300 -0.858 0.000 2.625 87 Y HA 0.648 5.199 4.550 0.002 0.000 0.338 87 Y C -0.466 174.752 175.900 -1.137 0.000 1.123 87 Y CA -0.959 56.682 58.100 -0.765 0.000 1.046 87 Y CB 0.468 38.822 38.460 -0.177 0.000 1.299 87 Y HN 0.182 nan 8.280 nan 0.000 0.464 88 F N -0.997 119.002 119.950 0.081 0.000 2.334 88 F HA 0.233 4.761 4.527 0.001 0.000 0.269 88 F C 0.036 175.955 175.800 0.198 0.000 0.879 88 F CA -0.347 57.653 58.000 0.000 0.000 1.102 88 F CB -0.214 38.804 39.000 0.029 0.000 1.032 88 F HN 0.488 nan 8.300 nan 0.000 0.782 89 Y N 3.733 124.249 120.300 0.359 0.000 2.544 89 Y HA 0.310 4.860 4.550 0.001 0.000 0.330 89 Y C 1.248 177.355 175.900 0.346 0.000 1.136 89 Y CA 0.436 58.712 58.100 0.294 0.000 1.417 89 Y CB 0.227 38.846 38.460 0.265 0.000 1.229 89 Y HN 0.471 nan 8.280 nan 0.000 0.532 90 T N 0.419 114.893 114.554 -0.133 0.000 5.979 90 T HA -0.298 4.053 4.350 0.001 0.000 0.273 90 T C 0.264 175.072 174.700 0.180 0.000 2.195 90 T CA 0.468 62.521 62.100 -0.079 0.000 3.693 90 T CB -2.595 66.209 68.868 -0.106 0.000 0.944 90 T HN 1.044 nan 8.240 nan 0.000 1.117 91 c N 3.289 121.988 118.600 0.165 0.000 2.648 91 c HA 0.617 5.188 4.570 0.001 0.000 0.419 91 c C 0.505 174.603 174.090 0.014 0.000 1.352 91 c CA -0.705 55.595 56.329 -0.048 0.000 1.816 91 c CB -1.101 41.192 42.510 -0.360 0.000 2.598 91 c HN 0.560 nan 8.230 nan 0.000 0.598 92 I N 8.072 128.632 120.570 -0.017 0.000 2.410 92 I HA 0.463 4.634 4.170 0.001 0.000 0.286 92 I C -0.065 175.942 176.117 -0.184 0.000 1.009 92 I CA -0.409 60.890 61.300 -0.002 0.000 1.111 92 I CB 1.189 39.184 38.000 -0.008 0.000 1.262 92 I HN 0.608 nan 8.210 nan 0.000 0.443 93 I N 7.904 128.357 120.570 -0.195 0.000 2.560 93 I HA 0.257 4.428 4.170 0.001 0.000 0.278 93 I C -2.533 173.424 176.117 -0.265 0.000 1.089 93 I CA -1.457 59.673 61.300 -0.283 0.000 1.086 93 I CB 2.581 40.493 38.000 -0.146 0.000 1.202 93 I HN 0.130 nan 8.210 nan 0.000 0.471 94 P HA 0.145 nan 4.420 nan 0.000 0.272 94 P C -0.358 176.861 177.300 -0.135 0.000 1.223 94 P CA -0.408 62.528 63.100 -0.274 0.000 0.784 94 P CB 0.654 32.111 31.700 -0.405 0.000 0.923 95 K N 0.794 121.162 120.400 -0.053 0.000 2.149 95 K HA 0.166 4.487 4.320 0.001 0.000 0.245 95 K C 1.596 178.178 176.600 -0.030 0.000 1.024 95 K CA 0.003 56.273 56.287 -0.028 0.000 0.899 95 K CB -0.209 32.289 32.500 -0.004 0.000 1.038 95 K HN 0.298 nan 8.250 nan 0.000 0.496 96 S N 0.674 116.362 115.700 -0.019 0.000 2.354 96 S HA -0.127 4.344 4.470 0.001 0.000 0.219 96 S C 0.272 174.868 174.600 -0.008 0.000 1.035 96 S CA 1.415 59.607 58.200 -0.014 0.000 1.037 96 S CB 0.093 63.287 63.200 -0.010 0.000 0.956 96 S HN 0.490 nan 8.310 nan 0.000 0.428 104 F N -0.257 119.671 119.950 -0.037 0.000 2.735 104 F HA 0.690 5.218 4.527 0.001 0.000 0.308 104 F C 0.857 176.618 175.800 -0.065 0.000 1.112 104 F CA -0.941 57.008 58.000 -0.084 0.000 1.235 104 F CB -0.098 38.825 39.000 -0.128 0.000 1.027 104 F HN -0.157 nan 8.300 nan 0.000 0.528 105 G N 0.068 108.791 108.800 -0.129 0.000 2.562 105 G HA2 0.579 4.540 3.960 0.001 0.000 0.275 105 G HA3 0.579 4.540 3.960 0.001 0.000 0.275 105 G C -0.041 174.894 174.900 0.060 0.000 1.196 105 G CA 0.016 45.105 45.100 -0.018 0.000 0.908 105 G HN 0.774 nan 8.290 nan 0.000 0.524 106 G N -2.002 106.858 108.800 0.100 0.000 2.455 106 G HA2 0.376 4.337 3.960 0.001 0.000 0.223 106 G HA3 0.376 4.337 3.960 0.001 0.000 0.223 106 G C -1.106 173.741 174.900 -0.088 0.000 1.226 106 G CA 0.276 45.470 45.100 0.157 0.000 0.948 106 G HN 1.506 nan 8.290 nan 0.000 0.478 107 C N 0.562 119.719 119.300 -0.239 0.000 2.379 107 C HA 0.856 5.317 4.460 0.001 0.000 0.323 107 C C 0.514 175.164 174.990 -0.566 0.000 1.262 107 C CA -0.369 58.307 59.018 -0.570 0.000 1.581 107 C CB -0.568 26.835 27.740 -0.562 0.000 2.221 107 C HN 0.879 nan 8.230 nan 0.000 0.497 108 c N 6.466 124.534 118.600 -0.887 0.000 2.771 108 c HA 0.949 5.519 4.570 0.001 0.000 0.333 108 c C -0.019 173.641 174.090 -0.717 0.000 1.267 108 c CA -0.390 55.439 56.329 -0.833 0.000 1.721 108 c CB 1.456 43.236 42.510 -1.217 0.000 2.222 108 c HN 1.077 nan 8.230 nan 0.000 0.485 109 M N 0.108 119.502 119.600 -0.344 0.000 3.147 109 M HA 0.576 5.057 4.480 0.001 0.000 0.276 109 M C -2.268 173.998 176.300 -0.056 0.000 1.211 109 M CA -0.726 54.556 55.300 -0.030 0.000 0.820 109 M CB 1.520 34.049 32.600 -0.117 0.000 1.621 109 M HN 0.554 nan 8.290 nan 0.000 0.507 110 Y N 0.341 120.739 120.300 0.162 0.000 2.429 110 Y HA 0.685 5.236 4.550 0.001 0.000 0.342 110 Y C 0.979 176.935 175.900 0.093 0.000 1.004 110 Y CA 0.791 58.980 58.100 0.148 0.000 1.075 110 Y CB 2.007 40.577 38.460 0.182 0.000 1.214 110 Y HN 1.134 nan 8.280 nan 0.000 0.455 111 G N 1.617 110.526 108.800 0.183 0.000 2.550 111 G HA2 0.029 3.990 3.960 0.001 0.000 0.277 111 G HA3 0.029 3.990 3.960 0.001 0.000 0.277 111 G C 0.921 175.788 174.900 -0.054 0.000 1.190 111 G CA 0.350 45.496 45.100 0.077 0.000 0.971 111 G HN 1.933 nan 8.290 nan 0.000 0.559 112 G N -2.032 106.713 108.800 -0.092 0.000 2.176 112 G HA2 -0.060 3.901 3.960 0.001 0.000 0.253 112 G HA3 -0.060 3.901 3.960 0.001 0.000 0.253 112 G C 0.322 175.076 174.900 -0.244 0.000 0.979 112 G CA 1.041 46.057 45.100 -0.141 0.000 0.641 112 G HN 1.442 nan 8.290 nan 0.000 0.530 113 L N 1.326 122.305 121.223 -0.405 0.000 2.325 113 L HA 0.805 5.146 4.340 0.001 0.000 0.278 113 L C 0.553 177.068 176.870 -0.592 0.000 1.023 113 L CA -0.280 54.185 54.840 -0.625 0.000 0.811 113 L CB 2.108 43.490 42.059 -1.128 0.000 1.249 113 L HN 0.351 nan 8.230 nan 0.000 0.431 114 T N -1.989 112.319 114.554 -0.410 0.000 2.900 114 T HA 0.571 4.922 4.350 0.001 0.000 0.303 114 T C -0.545 174.044 174.700 -0.185 0.000 1.142 114 T CA -0.738 61.209 62.100 -0.256 0.000 1.007 114 T CB 1.267 70.078 68.868 -0.096 0.000 1.156 114 T HN 0.063 nan 8.240 nan 0.000 0.490 115 F N 2.510 122.577 119.950 0.195 0.000 2.484 115 F HA 0.289 4.816 4.527 0.001 0.000 0.360 115 F C 1.478 177.328 175.800 0.084 0.000 1.101 115 F CA -0.769 57.324 58.000 0.155 0.000 1.251 115 F CB 0.365 39.444 39.000 0.132 0.000 1.132 115 F HN 0.639 nan 8.300 nan 0.000 0.570 116 N N 1.570 120.422 118.700 0.252 0.000 2.492 116 N HA 0.108 4.849 4.740 0.001 0.000 0.260 116 N C -0.954 174.641 175.510 0.142 0.000 1.215 116 N CA 0.371 53.511 53.050 0.149 0.000 0.923 116 N CB 0.928 39.485 38.487 0.117 0.000 1.092 116 N HN 0.599 nan 8.380 nan 0.000 0.448 117 S N 1.388 117.148 115.700 0.100 0.000 2.562 117 S HA 0.199 4.670 4.470 0.001 0.000 0.274 117 S C 0.568 175.203 174.600 0.058 0.000 1.160 117 S CA -0.617 57.631 58.200 0.081 0.000 0.933 117 S CB 1.039 64.294 63.200 0.091 0.000 1.100 117 S HN 0.551 nan 8.310 nan 0.000 0.468 118 S N 2.697 118.425 115.700 0.046 0.000 2.440 118 S HA -0.098 4.373 4.470 0.001 0.000 0.240 118 S C 1.392 176.013 174.600 0.034 0.000 1.014 118 S CA 1.295 59.516 58.200 0.036 0.000 0.980 118 S CB -0.193 63.025 63.200 0.030 0.000 0.775 118 S HN 0.793 nan 8.310 nan 0.000 0.499 119 E N 0.906 121.128 120.200 0.037 0.000 2.427 119 E HA 0.034 4.385 4.350 0.001 0.000 0.196 119 E C -0.166 176.454 176.600 0.034 0.000 1.028 119 E CA 0.086 56.506 56.400 0.033 0.000 0.864 119 E CB -0.048 29.673 29.700 0.035 0.000 0.813 119 E HN 0.323 nan 8.360 nan 0.000 0.514 120 N N 2.458 121.182 118.700 0.039 0.000 2.807 120 N HA 0.092 4.833 4.740 0.001 0.000 0.259 120 N C -0.943 174.585 175.510 0.031 0.000 1.149 120 N CA 0.410 53.480 53.050 0.035 0.000 1.042 120 N CB 0.416 38.927 38.487 0.039 0.000 1.367 120 N HN 0.137 nan 8.380 nan 0.000 0.516 121 E N 2.007 122.223 120.200 0.026 0.000 2.283 121 E HA 0.308 4.659 4.350 0.001 0.000 0.258 121 E C -0.800 175.813 176.600 0.022 0.000 0.893 121 E CA -0.753 55.662 56.400 0.025 0.000 0.798 121 E CB 1.263 30.977 29.700 0.024 0.000 1.242 121 E HN 0.176 nan 8.360 nan 0.000 0.414 122 R N 1.053 121.567 120.500 0.023 0.000 1.024 122 R HA -0.117 4.224 4.340 0.001 0.000 0.429 122 R C -1.140 175.171 176.300 0.017 0.000 1.365 122 R CA 0.453 56.566 56.100 0.020 0.000 1.302 122 R CB -1.060 29.252 30.300 0.019 0.000 3.631 122 R HN 0.667 nan 8.270 nan 0.000 0.508 123 D N 2.780 123.190 120.400 0.017 0.000 2.414 123 D HA 0.153 4.794 4.640 0.001 0.000 0.242 123 D C 0.411 176.714 176.300 0.006 0.000 1.129 123 D CA 0.203 54.211 54.000 0.014 0.000 0.885 123 D CB 0.566 41.377 40.800 0.018 0.000 1.198 123 D HN 0.053 nan 8.370 nan 0.000 0.437 124 K N 1.424 121.825 120.400 0.001 0.000 2.110 124 K HA 0.475 4.796 4.320 0.001 0.000 0.263 124 K C -0.075 176.518 176.600 -0.012 0.000 0.975 124 K CA -0.715 55.569 56.287 -0.006 0.000 0.895 124 K CB 1.224 33.719 32.500 -0.008 0.000 1.060 124 K HN 0.348 nan 8.250 nan 0.000 0.448 125 L N 2.856 124.066 121.223 -0.021 0.000 2.317 125 L HA 0.518 4.859 4.340 0.001 0.000 0.281 125 L C -0.589 176.247 176.870 -0.057 0.000 1.024 125 L CA -0.675 54.144 54.840 -0.034 0.000 0.810 125 L CB 0.840 42.879 42.059 -0.033 0.000 1.240 125 L HN 0.469 nan 8.230 nan 0.000 0.427 126 I N 2.191 122.710 120.570 -0.084 0.000 2.534 126 I HA 0.264 4.435 4.170 0.001 0.000 0.288 126 I C -0.175 175.822 176.117 -0.199 0.000 1.077 126 I CA -0.496 60.735 61.300 -0.116 0.000 1.051 126 I CB 2.423 40.368 38.000 -0.093 0.000 1.234 126 I HN 0.507 nan 8.210 nan 0.000 0.425 127 T N 3.109 117.530 114.554 -0.222 0.000 2.837 127 T HA 0.640 4.991 4.350 0.001 0.000 0.285 127 T C -0.358 174.087 174.700 -0.425 0.000 0.984 127 T CA -0.698 61.209 62.100 -0.322 0.000 1.049 127 T CB 1.548 70.271 68.868 -0.242 0.000 0.947 127 T HN 0.193 nan 8.240 nan 0.000 0.472 128 V N 4.325 123.822 119.914 -0.695 0.000 2.370 128 V HA 0.322 4.442 4.120 0.001 0.000 0.283 128 V C 0.007 175.697 176.094 -0.674 0.000 1.023 128 V CA -0.885 60.940 62.300 -0.792 0.000 0.857 128 V CB 1.273 32.291 31.823 -1.343 0.000 0.985 128 V HN 0.854 nan 8.190 nan 0.000 0.443 129 Q N 3.696 123.208 119.800 -0.481 0.000 2.279 129 Q HA 0.500 4.841 4.340 0.001 0.000 0.256 129 Q C -0.637 175.106 176.000 -0.429 0.000 0.937 129 Q CA -0.330 55.239 55.803 -0.389 0.000 0.933 129 Q CB 2.225 30.766 28.738 -0.329 0.000 1.189 129 Q HN 0.545 nan 8.270 nan 0.000 0.417 130 V N 2.311 122.036 119.914 -0.316 0.000 2.483 130 V HA 0.461 4.582 4.120 0.001 0.000 0.295 130 V C 0.043 175.940 176.094 -0.328 0.000 1.035 130 V CA -0.554 61.554 62.300 -0.320 0.000 0.896 130 V CB 1.916 33.677 31.823 -0.103 0.000 0.986 130 V HN 0.712 nan 8.190 nan 0.000 0.447 131 T N 5.972 120.249 114.554 -0.462 0.000 2.809 131 T HA 0.651 5.002 4.350 0.001 0.000 0.284 131 T C -0.422 174.160 174.700 -0.197 0.000 0.992 131 T CA -0.148 61.773 62.100 -0.298 0.000 0.957 131 T CB 0.887 69.568 68.868 -0.313 0.000 0.942 131 T HN 0.406 nan 8.240 nan 0.000 0.439 132 I N 2.574 123.099 120.570 -0.075 0.000 2.378 132 I HA 0.289 4.460 4.170 0.001 0.000 0.291 132 I C -0.263 175.876 176.117 0.037 0.000 0.992 132 I CA -0.712 60.582 61.300 -0.010 0.000 1.154 132 I CB 1.455 39.501 38.000 0.076 0.000 1.315 132 I HN 0.589 nan 8.210 nan 0.000 0.448 133 D N 4.612 125.042 120.400 0.051 0.000 2.708 133 D HA -0.246 4.395 4.640 0.001 0.000 0.236 133 D C 0.661 177.017 176.300 0.092 0.000 1.146 133 D CA 1.055 55.104 54.000 0.081 0.000 0.662 133 D CB -1.013 39.830 40.800 0.072 0.000 1.059 133 D HN 0.885 nan 8.370 nan 0.000 0.428 134 N N -1.052 117.702 118.700 0.090 0.000 2.815 134 N HA -0.288 4.453 4.740 0.001 0.000 0.247 134 N C -0.801 174.743 175.510 0.057 0.000 1.030 134 N CA 1.540 54.640 53.050 0.084 0.000 0.881 134 N CB -0.460 38.072 38.487 0.076 0.000 1.134 134 N HN 0.519 nan 8.380 nan 0.000 0.582 135 R N 0.601 121.126 120.500 0.042 0.000 2.198 135 R HA 0.204 4.544 4.340 0.001 0.000 0.339 135 R C -0.117 176.181 176.300 -0.004 0.000 1.020 135 R CA -0.545 55.569 56.100 0.024 0.000 0.864 135 R CB 0.979 31.297 30.300 0.030 0.000 1.105 135 R HN 0.172 nan 8.270 nan 0.000 0.463 136 Q N 2.185 121.977 119.800 -0.013 0.000 2.489 136 Q HA 0.052 4.393 4.340 0.001 0.000 0.231 136 Q C -0.327 175.648 176.000 -0.041 0.000 1.273 136 Q CA 0.413 56.186 55.803 -0.050 0.000 0.898 136 Q CB 0.650 29.358 28.738 -0.051 0.000 1.545 136 Q HN 0.647 nan 8.270 nan 0.000 0.538 137 S N 2.253 117.932 115.700 -0.036 0.000 2.520 137 S HA 0.238 4.709 4.470 0.001 0.000 0.219 137 S C 0.222 174.824 174.600 0.003 0.000 1.028 137 S CA -0.256 57.939 58.200 -0.008 0.000 0.921 137 S CB 0.732 63.940 63.200 0.013 0.000 0.844 137 S HN 0.376 nan 8.310 nan 0.000 0.495 138 L N 0.839 122.058 121.223 -0.006 0.000 2.333 138 L HA 0.791 5.132 4.340 0.001 0.000 0.263 138 L C 0.031 176.883 176.870 -0.032 0.000 1.014 138 L CA -0.200 54.659 54.840 0.030 0.000 0.820 138 L CB 1.365 43.497 42.059 0.123 0.000 1.352 138 L HN 0.203 nan 8.230 nan 0.000 0.421 139 G N 0.951 109.729 108.800 -0.038 0.000 2.706 139 G HA2 0.702 4.662 3.960 0.001 0.000 0.297 139 G HA3 0.702 4.662 3.960 0.001 0.000 0.297 139 G C -1.712 173.092 174.900 -0.160 0.000 1.403 139 G CA -0.332 44.675 45.100 -0.155 0.000 0.954 139 G HN 0.412 nan 8.290 nan 0.000 0.500 140 F N -0.647 119.016 119.950 -0.478 0.000 2.664 140 F HA 0.896 5.424 4.527 0.001 0.000 0.317 140 F C -0.198 175.326 175.800 -0.461 0.000 1.108 140 F CA -1.154 56.459 58.000 -0.646 0.000 0.957 140 F CB 1.681 39.803 39.000 -1.463 0.000 1.365 140 F HN 0.654 nan 8.300 nan 0.000 0.475 141 T N 0.261 114.655 114.554 -0.266 0.000 2.887 141 T HA 0.821 5.172 4.350 0.001 0.000 0.288 141 T C -0.592 174.050 174.700 -0.097 0.000 1.021 141 T CA -0.593 61.363 62.100 -0.240 0.000 1.000 141 T CB 1.616 70.402 68.868 -0.137 0.000 1.034 141 T HN 1.059 nan 8.240 nan 0.000 0.467 142 I N -0.433 120.079 120.570 -0.097 0.000 3.067 142 I HA 0.902 5.073 4.170 0.001 0.000 0.312 142 I C -0.392 175.725 176.117 0.000 0.000 1.073 142 I CA -1.165 60.149 61.300 0.023 0.000 1.016 142 I CB 2.521 40.561 38.000 0.067 0.000 1.227 142 I HN 0.891 nan 8.210 nan 0.000 0.456 143 T N -0.851 113.723 114.554 0.032 0.000 2.906 143 T HA 0.684 5.035 4.350 0.001 0.000 0.295 143 T C -0.554 174.150 174.700 0.007 0.000 1.075 143 T CA -0.686 61.423 62.100 0.015 0.000 1.005 143 T CB 1.853 70.739 68.868 0.029 0.000 1.136 143 T HN 0.942 nan 8.240 nan 0.000 0.498 144 T N 0.555 115.102 114.554 -0.011 0.000 2.933 144 T HA 0.400 4.751 4.350 0.001 0.000 0.305 144 T C 0.363 175.059 174.700 -0.008 0.000 1.092 144 T CA -0.581 61.501 62.100 -0.030 0.000 1.008 144 T CB 1.317 70.138 68.868 -0.079 0.000 1.102 144 T HN 0.805 nan 8.240 nan 0.000 0.469 145 N N 2.988 121.690 118.700 0.005 0.000 2.449 145 N HA 0.062 4.803 4.740 0.001 0.000 0.191 145 N C -0.187 175.329 175.510 0.009 0.000 1.161 145 N CA 0.062 53.119 53.050 0.013 0.000 0.863 145 N CB -0.150 38.352 38.487 0.025 0.000 0.980 145 N HN 0.503 nan 8.380 nan 0.000 0.458 146 K N 0.414 120.812 120.400 -0.004 0.000 2.227 146 K HA 0.238 4.558 4.320 0.001 0.000 0.280 146 K C 0.357 176.961 176.600 0.006 0.000 1.041 146 K CA -0.635 55.653 56.287 0.002 0.000 0.905 146 K CB 1.029 33.521 32.500 -0.014 0.000 1.068 146 K HN 0.026 nan 8.250 nan 0.000 0.470 147 N N 1.836 120.548 118.700 0.021 0.000 2.084 147 N HA -0.084 4.657 4.740 0.001 0.000 0.190 147 N C 0.128 175.654 175.510 0.027 0.000 1.030 147 N CA 1.239 54.304 53.050 0.024 0.000 0.849 147 N CB 0.140 38.646 38.487 0.032 0.000 1.012 147 N HN 0.438 nan 8.380 nan 0.000 0.423 148 M N 1.276 120.898 119.600 0.036 0.000 2.149 148 M HA 0.310 4.791 4.480 0.001 0.000 0.342 148 M C -0.450 175.857 176.300 0.011 0.000 1.068 148 M CA -0.646 54.676 55.300 0.037 0.000 0.991 148 M CB 1.654 34.294 32.600 0.066 0.000 1.596 148 M HN -0.271 nan 8.290 nan 0.000 0.439 149 V N 3.687 123.596 119.914 -0.007 0.000 2.876 149 V HA 0.695 4.816 4.120 0.001 0.000 0.312 149 V C -0.084 175.978 176.094 -0.052 0.000 1.085 149 V CA -0.499 61.774 62.300 -0.046 0.000 0.945 149 V CB 2.504 34.290 31.823 -0.062 0.000 1.017 149 V HN 1.003 nan 8.190 nan 0.000 0.428 150 T N 3.861 118.365 114.554 -0.083 0.000 2.918 150 T HA 0.250 4.601 4.350 0.001 0.000 0.302 150 T C 1.396 176.054 174.700 -0.070 0.000 1.045 150 T CA -0.435 61.623 62.100 -0.069 0.000 1.114 150 T CB 0.697 69.516 68.868 -0.082 0.000 0.965 150 T HN 0.488 nan 8.240 nan 0.000 0.540 151 I N 1.095 121.629 120.570 -0.060 0.000 2.264 151 I HA -0.212 3.959 4.170 0.001 0.000 0.248 151 I C 2.729 178.856 176.117 0.015 0.000 1.111 151 I CA 1.663 62.888 61.300 -0.126 0.000 1.382 151 I CB -1.133 36.778 38.000 -0.148 0.000 1.060 151 I HN 0.905 nan 8.210 nan 0.000 0.418 152 Q N 0.957 120.744 119.800 -0.021 0.000 2.062 152 Q HA -0.302 4.039 4.340 0.001 0.000 0.209 152 Q C 2.197 178.158 176.000 -0.065 0.000 0.996 152 Q CA 2.549 58.171 55.803 -0.301 0.000 0.859 152 Q CB -0.160 28.231 28.738 -0.579 0.000 0.920 152 Q HN 0.527 nan 8.270 nan 0.000 0.415 153 E N -0.178 119.965 120.200 -0.095 0.000 2.070 153 E HA -0.228 4.122 4.350 0.001 0.000 0.197 153 E C 2.098 178.645 176.600 -0.089 0.000 1.004 153 E CA 1.493 57.699 56.400 -0.324 0.000 0.805 153 E CB -0.193 29.055 29.700 -0.754 0.000 0.744 153 E HN 0.463 nan 8.360 nan 0.000 0.451 154 L N 0.664 121.897 121.223 0.016 0.000 2.017 154 L HA -0.194 4.147 4.340 0.001 0.000 0.208 154 L C 2.558 179.630 176.870 0.337 0.000 1.073 154 L CA 1.470 56.412 54.840 0.169 0.000 0.745 154 L CB -0.616 41.597 42.059 0.257 0.000 0.894 154 L HN 0.248 nan 8.230 nan 0.000 0.432 155 D N -0.441 120.243 120.400 0.473 0.000 2.092 155 D HA -0.278 4.363 4.640 0.001 0.000 0.193 155 D C 2.060 178.640 176.300 0.467 0.000 0.994 155 D CA 1.375 55.720 54.000 0.575 0.000 0.828 155 D CB -0.187 41.065 40.800 0.754 0.000 0.963 155 D HN 0.289 nan 8.370 nan 0.000 0.450 156 Y N 1.309 121.865 120.300 0.428 0.000 2.114 156 Y HA -0.232 4.319 4.550 0.001 0.000 0.282 156 Y C 2.143 178.342 175.900 0.498 0.000 1.165 156 Y CA 2.146 60.594 58.100 0.579 0.000 1.148 156 Y CB -0.140 38.645 38.460 0.543 0.000 0.972 156 Y HN -0.080 nan 8.280 nan 0.000 0.504 157 K N -0.259 120.346 120.400 0.341 0.000 2.097 157 K HA -0.084 4.237 4.320 0.001 0.000 0.205 157 K C 2.381 179.163 176.600 0.303 0.000 1.050 157 K CA 0.948 57.399 56.287 0.273 0.000 0.938 157 K CB -0.363 32.302 32.500 0.275 0.000 0.718 157 K HN 0.411 nan 8.250 nan 0.000 0.442 158 A N 1.693 124.701 122.820 0.313 0.000 1.877 158 A HA -0.177 4.144 4.320 0.001 0.000 0.216 158 A C 2.045 179.799 177.584 0.283 0.000 1.186 158 A CA 1.377 53.661 52.037 0.411 0.000 0.620 158 A CB -0.378 18.766 19.000 0.240 0.000 0.822 158 A HN 0.192 nan 8.150 nan 0.000 0.443 159 R N -1.871 118.700 120.500 0.118 0.000 2.115 159 R HA -0.102 4.238 4.340 0.001 0.000 0.226 159 R C 2.216 178.530 176.300 0.023 0.000 1.100 159 R CA 1.414 57.495 56.100 -0.032 0.000 0.980 159 R CB -0.477 29.617 30.300 -0.342 0.000 0.875 159 R HN 0.835 nan 8.270 nan 0.000 0.445 160 H N -0.364 118.663 119.070 -0.072 0.000 2.357 160 H HA -0.192 4.365 4.556 0.001 0.000 0.301 160 H C 1.866 177.183 175.328 -0.018 0.000 1.082 160 H CA 1.886 57.883 56.048 -0.085 0.000 1.342 160 H CB -0.275 29.294 29.762 -0.323 0.000 1.389 160 H HN 0.285 nan 8.280 nan 0.000 0.511 161 W N 0.892 122.101 121.300 -0.151 0.000 2.335 161 W HA -0.188 4.473 4.660 0.001 0.000 0.311 161 W C 1.844 178.092 176.519 -0.451 0.000 1.213 161 W CA 1.993 59.126 57.345 -0.354 0.000 1.274 161 W CB -0.364 28.746 29.460 -0.583 0.000 1.148 161 W HN 0.253 nan 8.180 nan 0.000 0.498 162 L N -0.536 120.596 121.223 -0.152 0.000 2.141 162 L HA -0.209 4.131 4.340 0.001 0.000 0.209 162 L C 2.363 179.074 176.870 -0.265 0.000 1.094 162 L CA 1.677 56.394 54.840 -0.204 0.000 0.763 162 L CB -1.148 40.856 42.059 -0.090 0.000 0.908 162 L HN -0.093 nan 8.230 nan 0.000 0.437 163 T N -0.903 113.511 114.554 -0.233 0.000 2.896 163 T HA -0.170 4.181 4.350 0.001 0.000 0.263 163 T C 1.925 176.487 174.700 -0.230 0.000 1.050 163 T CA 1.111 63.120 62.100 -0.151 0.000 1.140 163 T CB 0.031 68.915 68.868 0.027 0.000 0.877 163 T HN 0.233 nan 8.240 nan 0.000 0.457 164 K N 0.588 120.753 120.400 -0.392 0.000 2.062 164 K HA -0.068 4.253 4.320 0.001 0.000 0.205 164 K C 1.942 178.282 176.600 -0.434 0.000 1.051 164 K CA 1.089 57.133 56.287 -0.405 0.000 0.941 164 K CB 0.207 32.393 32.500 -0.523 0.000 0.719 164 K HN 0.100 nan 8.250 nan 0.000 0.440 165 E N -0.158 119.644 120.200 -0.664 0.000 2.340 165 E HA 0.033 4.384 4.350 0.001 0.000 0.198 165 E C 0.755 177.061 176.600 -0.490 0.000 0.961 165 E CA 0.551 56.513 56.400 -0.730 0.000 0.905 165 E CB 0.693 29.494 29.700 -1.498 0.000 0.884 165 E HN 0.125 nan 8.360 nan 0.000 0.491 166 K N 0.594 120.762 120.400 -0.387 0.000 2.506 166 K HA 0.218 4.538 4.320 0.001 0.000 0.204 166 K C -0.266 176.309 176.600 -0.041 0.000 1.045 166 K CA -0.218 55.980 56.287 -0.147 0.000 1.074 166 K CB 1.186 33.686 32.500 -0.000 0.000 0.842 166 K HN -0.017 nan 8.250 nan 0.000 0.514 167 K N 0.814 121.156 120.400 -0.096 0.000 3.129 167 K HA -0.201 4.120 4.320 0.001 0.000 0.273 167 K C 1.007 177.633 176.600 0.043 0.000 1.123 167 K CA 0.333 56.586 56.287 -0.056 0.000 0.800 167 K CB -1.592 30.834 32.500 -0.124 0.000 1.238 167 K HN 0.064 nan 8.250 nan 0.000 0.492 168 L N 0.102 121.352 121.223 0.045 0.000 2.013 168 L HA -0.153 4.188 4.340 0.001 0.000 0.212 168 L C 0.481 177.254 176.870 -0.160 0.000 1.073 168 L CA 1.933 56.734 54.840 -0.065 0.000 0.753 168 L CB -0.038 41.739 42.059 -0.470 0.000 0.890 168 L HN 0.243 nan 8.230 nan 0.000 0.432 169 Y N -0.783 119.624 120.300 0.177 0.000 2.462 169 Y HA 0.618 5.168 4.550 0.001 0.000 0.346 169 Y C 0.125 176.082 175.900 0.095 0.000 0.976 169 Y CA -1.419 56.783 58.100 0.170 0.000 1.044 169 Y CB 1.426 39.953 38.460 0.112 0.000 1.230 169 Y HN 0.081 nan 8.280 nan 0.000 0.455 170 E N 0.848 121.185 120.200 0.228 0.000 2.404 170 E HA 0.248 4.599 4.350 0.001 0.000 0.264 170 E C -0.091 176.605 176.600 0.160 0.000 0.946 170 E CA -0.856 55.643 56.400 0.164 0.000 0.806 170 E CB 1.604 31.372 29.700 0.112 0.000 1.334 170 E HN 0.515 nan 8.360 nan 0.000 0.429 171 F N 1.225 121.207 119.950 0.054 0.000 2.134 171 F HA -0.132 4.396 4.527 0.002 0.000 0.299 171 F C 1.222 177.053 175.800 0.051 0.000 1.097 171 F CA 1.805 59.830 58.000 0.041 0.000 1.264 171 F CB 0.348 39.363 39.000 0.025 0.000 1.001 171 F HN 0.345 nan 8.300 nan 0.000 0.479 172 D N -0.028 120.399 120.400 0.045 0.000 2.720 172 D HA 0.361 5.002 4.640 0.001 0.000 0.285 172 D C 0.217 176.530 176.300 0.022 0.000 1.359 172 D CA 0.708 54.683 54.000 -0.041 0.000 0.818 172 D CB 0.261 41.118 40.800 0.095 0.000 1.108 172 D HN 0.428 nan 8.370 nan 0.000 0.474 173 G N -0.800 108.029 108.800 0.048 0.000 2.512 173 G HA2 0.418 4.379 3.960 0.001 0.000 0.181 173 G HA3 0.418 4.379 3.960 0.001 0.000 0.181 173 G C -1.328 173.628 174.900 0.093 0.000 1.173 173 G CA 0.093 45.225 45.100 0.054 0.000 0.988 173 G HN 0.315 nan 8.290 nan 0.000 0.485 174 S N -2.248 113.474 115.700 0.037 0.000 2.597 174 S HA 0.611 5.082 4.470 0.001 0.000 0.274 174 S C 0.834 175.354 174.600 -0.133 0.000 1.132 174 S CA 0.767 58.997 58.200 0.050 0.000 0.835 174 S CB 0.921 64.204 63.200 0.139 0.000 1.092 174 S HN 2.186 nan 8.310 nan 0.000 0.457 175 A N 1.364 123.984 122.820 -0.333 0.000 2.121 175 A HA 0.336 4.657 4.320 0.001 0.000 0.218 175 A C 0.214 177.284 177.584 -0.857 0.000 1.154 175 A CA 0.961 52.583 52.037 -0.692 0.000 0.679 175 A CB -0.602 17.748 19.000 -1.084 0.000 0.795 175 A HN 0.562 nan 8.150 nan 0.000 0.458 176 F N -2.532 117.400 119.950 -0.030 0.000 2.572 176 F HA 0.592 5.120 4.527 0.001 0.000 0.342 176 F C 1.242 176.931 175.800 -0.185 0.000 1.064 176 F CA -0.589 57.376 58.000 -0.058 0.000 1.008 176 F CB 1.085 40.129 39.000 0.072 0.000 1.303 176 F HN 0.015 nan 8.300 nan 0.000 0.492 177 E N 0.230 120.452 120.200 0.037 0.000 2.364 177 E HA 0.173 4.524 4.350 0.001 0.000 0.203 177 E C -0.511 175.974 176.600 -0.191 0.000 0.888 177 E CA 0.502 56.834 56.400 -0.113 0.000 0.989 177 E CB 0.515 30.205 29.700 -0.017 0.000 0.985 177 E HN 0.549 nan 8.360 nan 0.000 0.499 178 S N -1.891 113.829 115.700 0.033 0.000 2.567 178 S HA 0.842 5.313 4.470 0.001 0.000 0.270 178 S C -0.058 174.797 174.600 0.426 0.000 1.152 178 S CA -0.556 57.784 58.200 0.232 0.000 0.835 178 S CB 1.480 64.787 63.200 0.179 0.000 1.115 178 S HN 0.396 nan 8.310 nan 0.000 0.459 179 G N 0.070 109.185 108.800 0.526 0.000 2.349 179 G HA2 0.642 4.603 3.960 0.001 0.000 0.294 179 G HA3 0.642 4.603 3.960 0.001 0.000 0.294 179 G C -2.006 173.095 174.900 0.336 0.000 1.380 179 G CA -0.189 45.090 45.100 0.298 0.000 0.811 179 G HN 1.953 nan 8.290 nan 0.000 0.519 180 Y N -1.709 118.654 120.300 0.106 0.000 2.592 180 Y HA 0.799 5.350 4.550 0.002 0.000 0.334 180 Y C -1.268 174.710 175.900 0.129 0.000 1.136 180 Y CA -1.556 56.644 58.100 0.166 0.000 1.042 180 Y CB 1.440 39.991 38.460 0.153 0.000 1.325 180 Y HN 0.760 nan 8.280 nan 0.000 0.457 181 I N 2.985 123.719 120.570 0.274 0.000 2.460 181 I HA 0.551 4.722 4.170 0.001 0.000 0.298 181 I C -1.141 175.032 176.117 0.093 0.000 0.989 181 I CA -0.912 60.402 61.300 0.023 0.000 1.173 181 I CB 1.410 39.402 38.000 -0.013 0.000 1.338 181 I HN 0.825 nan 8.210 nan 0.000 0.456 182 K N 6.904 127.218 120.400 -0.143 0.000 2.426 182 K HA 0.447 4.768 4.320 0.001 0.000 0.254 182 K C -2.004 174.333 176.600 -0.438 0.000 0.936 182 K CA -0.486 55.773 56.287 -0.047 0.000 0.801 182 K CB 1.161 33.803 32.500 0.237 0.000 1.139 182 K HN 0.449 nan 8.250 nan 0.000 0.424 183 F N 1.648 121.331 119.950 -0.446 0.000 2.443 183 F HA 0.370 4.898 4.527 0.001 0.000 0.335 183 F C 0.100 175.594 175.800 -0.511 0.000 1.104 183 F CA -0.440 57.224 58.000 -0.560 0.000 1.013 183 F CB 2.427 40.841 39.000 -0.978 0.000 1.136 183 F HN 0.314 nan 8.300 nan 0.000 0.470 184 T N 2.797 117.284 114.554 -0.111 0.000 2.840 184 T HA 0.296 4.647 4.350 0.001 0.000 0.287 184 T C -0.417 174.284 174.700 0.001 0.000 0.991 184 T CA -0.872 61.195 62.100 -0.056 0.000 0.964 184 T CB 0.988 69.836 68.868 -0.033 0.000 0.954 184 T HN 0.478 nan 8.240 nan 0.000 0.438 185 E N 1.610 121.836 120.200 0.044 0.000 2.342 185 E HA 0.248 4.598 4.350 0.001 0.000 0.257 185 E C 1.084 177.711 176.600 0.045 0.000 1.150 185 E CA -0.847 55.593 56.400 0.067 0.000 0.926 185 E CB 0.987 30.753 29.700 0.111 0.000 1.074 185 E HN 0.367 nan 8.360 nan 0.000 0.449 186 K N 1.458 121.882 120.400 0.040 0.000 2.077 186 K HA -0.237 4.084 4.320 0.001 0.000 0.213 186 K C 1.221 177.837 176.600 0.028 0.000 1.051 186 K CA 2.187 58.491 56.287 0.028 0.000 0.929 186 K CB -0.444 32.072 32.500 0.027 0.000 0.715 186 K HN 0.517 nan 8.250 nan 0.000 0.451 187 N N 0.422 119.144 118.700 0.036 0.000 2.551 187 N HA -0.068 4.673 4.740 0.001 0.000 0.199 187 N C -0.252 175.279 175.510 0.035 0.000 1.277 187 N CA 0.703 53.773 53.050 0.034 0.000 0.870 187 N CB -0.329 38.181 38.487 0.038 0.000 1.028 187 N HN 0.162 nan 8.380 nan 0.000 0.452 188 N N -1.776 116.944 118.700 0.033 0.000 2.678 188 N HA -0.219 4.522 4.740 0.001 0.000 0.250 188 N C -0.919 174.618 175.510 0.045 0.000 1.136 188 N CA 1.506 54.575 53.050 0.031 0.000 0.757 188 N CB -1.447 37.052 38.487 0.021 0.000 1.135 188 N HN 0.716 nan 8.380 nan 0.000 0.565 189 T N -2.632 111.961 114.554 0.066 0.000 2.899 189 T HA 0.688 5.039 4.350 0.001 0.000 0.284 189 T C 0.421 175.191 174.700 0.117 0.000 1.004 189 T CA -0.089 62.067 62.100 0.093 0.000 1.043 189 T CB 2.082 71.016 68.868 0.109 0.000 1.013 189 T HN 0.303 nan 8.240 nan 0.000 0.518 190 S N 0.475 116.265 115.700 0.150 0.000 2.596 190 S HA 0.847 5.318 4.470 0.001 0.000 0.270 190 S C -1.289 173.452 174.600 0.234 0.000 1.155 190 S CA -1.152 57.102 58.200 0.090 0.000 0.827 190 S CB 1.324 64.546 63.200 0.037 0.000 1.130 190 S HN 1.166 nan 8.310 nan 0.000 0.467 191 F N -1.845 118.179 119.950 0.123 0.000 2.711 191 F HA 0.935 5.463 4.527 0.001 0.000 0.313 191 F C -1.451 174.428 175.800 0.131 0.000 1.141 191 F CA -1.267 56.759 58.000 0.044 0.000 0.941 191 F CB 0.773 39.691 39.000 -0.137 0.000 1.349 191 F HN 0.909 nan 8.300 nan 0.000 0.464 192 W N -0.062 121.274 121.300 0.060 0.000 3.062 192 W HA 0.787 5.448 4.660 0.001 0.000 0.336 192 W C -2.646 173.879 176.519 0.011 0.000 1.224 192 W CA -2.115 55.222 57.345 -0.014 0.000 1.159 192 W CB 0.917 30.420 29.460 0.072 0.000 1.454 192 W HN 0.608 nan 8.180 nan 0.000 0.569 193 F N 1.374 121.626 119.950 0.503 0.000 2.520 193 F HA 0.163 4.690 4.527 0.001 0.000 0.322 193 F C 0.626 176.708 175.800 0.470 0.000 1.103 193 F CA -1.018 57.139 58.000 0.262 0.000 0.926 193 F CB 1.746 40.854 39.000 0.180 0.000 1.154 193 F HN 0.129 nan 8.300 nan 0.000 0.453 194 D N 2.990 123.751 120.400 0.602 0.000 2.390 194 D HA 0.088 4.728 4.640 0.001 0.000 0.249 194 D C 0.679 177.155 176.300 0.295 0.000 1.144 194 D CA 0.321 54.627 54.000 0.511 0.000 0.880 194 D CB 1.268 42.321 40.800 0.423 0.000 1.182 194 D HN 0.559 nan 8.370 nan 0.000 0.451 195 L N 3.192 124.539 121.223 0.206 0.000 2.395 195 L HA 0.065 4.406 4.340 0.001 0.000 0.218 195 L C 0.504 177.326 176.870 -0.081 0.000 1.130 195 L CA 0.407 55.208 54.840 -0.065 0.000 0.826 195 L CB -0.041 41.732 42.059 -0.476 0.000 0.941 195 L HN 0.304 nan 8.230 nan 0.000 0.451 196 F N -0.335 119.840 119.950 0.376 0.000 2.523 196 F HA 0.440 4.968 4.527 0.001 0.000 0.329 196 F C -2.005 173.987 175.800 0.320 0.000 1.061 196 F CA -2.659 55.550 58.000 0.347 0.000 0.967 196 F CB 0.983 40.130 39.000 0.245 0.000 1.218 196 F HN -0.301 nan 8.300 nan 0.000 0.480 197 P HA 0.118 nan 4.420 nan 0.000 0.277 197 P C -1.216 176.206 177.300 0.203 0.000 1.240 197 P CA -0.540 62.732 63.100 0.286 0.000 0.798 197 P CB 0.845 32.436 31.700 -0.182 0.000 0.979 198 K N 1.782 122.325 120.400 0.238 0.000 2.414 198 K HA -0.026 4.295 4.320 0.001 0.000 0.272 198 K C 1.716 178.511 176.600 0.325 0.000 0.993 198 K CA -0.030 56.393 56.287 0.226 0.000 0.964 198 K CB 0.540 33.133 32.500 0.155 0.000 0.925 198 K HN 0.481 nan 8.250 nan 0.000 0.487 199 K N 1.337 121.910 120.400 0.289 0.000 2.280 199 K HA -0.175 4.146 4.320 0.001 0.000 0.202 199 K C 0.605 177.332 176.600 0.211 0.000 1.047 199 K CA 1.472 57.945 56.287 0.311 0.000 0.942 199 K CB 0.093 32.705 32.500 0.187 0.000 0.739 199 K HN 0.431 nan 8.250 nan 0.000 0.457 200 E N 0.804 121.105 120.200 0.168 0.000 2.358 200 E HA -0.023 4.328 4.350 0.001 0.000 0.195 200 E C 0.220 176.894 176.600 0.124 0.000 1.010 200 E CA 0.217 56.682 56.400 0.109 0.000 0.856 200 E CB 0.103 29.847 29.700 0.073 0.000 0.795 200 E HN 0.111 nan 8.360 nan 0.000 0.504 201 L N 1.321 122.676 121.223 0.219 0.000 2.583 201 L HA 0.152 4.493 4.340 0.001 0.000 0.239 201 L C -1.093 175.965 176.870 0.314 0.000 1.347 201 L CA -0.151 54.821 54.840 0.220 0.000 1.246 201 L CB -0.045 42.150 42.059 0.227 0.000 1.496 201 L HN -0.230 nan 8.230 nan 0.000 0.413 202 V N 2.255 122.257 119.914 0.147 0.000 2.577 202 V HA 0.490 4.611 4.120 0.001 0.000 0.303 202 V C -1.741 174.391 176.094 0.063 0.000 1.042 202 V CA -1.374 60.968 62.300 0.070 0.000 0.872 202 V CB 1.501 33.264 31.823 -0.101 0.000 0.998 202 V HN 0.392 nan 8.190 nan 0.000 0.423 203 P HA 0.142 nan 4.420 nan 0.000 0.270 203 P C -0.625 176.820 177.300 0.241 0.000 1.227 203 P CA -0.306 62.883 63.100 0.150 0.000 0.788 203 P CB 0.377 32.170 31.700 0.155 0.000 0.926 204 F N 1.327 121.374 119.950 0.161 0.000 2.504 204 F HA 0.222 4.749 4.527 0.001 0.000 0.369 204 F C -0.258 175.652 175.800 0.183 0.000 1.082 204 F CA -0.303 57.794 58.000 0.162 0.000 1.216 204 F CB 0.405 39.477 39.000 0.120 0.000 1.108 204 F HN -0.068 nan 8.300 nan 0.000 0.554 205 V N 10.140 129.712 119.914 -0.570 0.000 2.304 205 V HA 0.209 4.330 4.120 0.001 0.000 0.278 205 V C -1.669 173.839 176.094 -0.977 0.000 1.018 205 V CA -1.229 60.718 62.300 -0.589 0.000 0.814 205 V CB 1.167 32.669 31.823 -0.535 0.000 1.021 205 V HN 0.662 nan 8.190 nan 0.000 0.440 206 P HA -0.163 nan 4.420 nan 0.000 0.218 206 P C 1.530 178.406 177.300 -0.706 0.000 1.149 206 P CA 1.271 63.938 63.100 -0.722 0.000 0.817 206 P CB 0.019 31.571 31.700 -0.247 0.000 0.785 207 Y N 0.754 120.571 120.300 -0.806 0.000 2.274 207 Y HA -0.054 4.497 4.550 0.001 0.000 0.290 207 Y C 1.675 177.357 175.900 -0.365 0.000 1.145 207 Y CA 1.141 58.909 58.100 -0.553 0.000 1.203 207 Y CB -1.552 36.756 38.460 -0.252 0.000 0.984 207 Y HN -0.148 nan 8.280 nan 0.000 0.533 208 K N -0.705 119.186 120.400 -0.848 0.000 2.432 208 K HA -0.016 4.305 4.320 0.001 0.000 0.196 208 K C 1.333 177.706 176.600 -0.379 0.000 1.038 208 K CA 0.907 56.853 56.287 -0.568 0.000 0.986 208 K CB -0.207 31.927 32.500 -0.610 0.000 0.782 208 K HN 0.430 nan 8.250 nan 0.000 0.485 209 F N 0.360 119.998 119.950 -0.520 0.000 2.437 209 F HA 0.119 4.646 4.527 0.001 0.000 0.288 209 F C 1.394 176.965 175.800 -0.382 0.000 1.085 209 F CA 0.448 58.245 58.000 -0.338 0.000 1.430 209 F CB 0.338 39.236 39.000 -0.171 0.000 1.120 209 F HN -0.187 nan 8.300 nan 0.000 0.556 210 L N 1.087 122.191 121.223 -0.200 0.000 2.558 210 L HA -0.037 4.304 4.340 0.001 0.000 0.225 210 L C 1.417 177.875 176.870 -0.687 0.000 1.128 210 L CA 0.347 55.031 54.840 -0.261 0.000 0.868 210 L CB -0.674 41.471 42.059 0.144 0.000 1.006 210 L HN 0.259 nan 8.230 nan 0.000 0.454 211 N N 1.313 119.442 118.700 -0.950 0.000 2.550 211 N HA -0.187 4.554 4.740 0.001 0.000 0.186 211 N C 1.633 176.687 175.510 -0.760 0.000 1.110 211 N CA 0.850 53.073 53.050 -1.378 0.000 0.912 211 N CB -0.699 37.174 38.487 -1.023 0.000 0.968 211 N HN 0.575 nan 8.380 nan 0.000 0.448 212 I N -3.173 116.941 120.570 -0.759 0.000 2.502 212 I HA -0.227 3.944 4.170 0.001 0.000 0.258 212 I C 0.777 176.577 176.117 -0.528 0.000 1.172 212 I CA 1.266 62.132 61.300 -0.722 0.000 1.430 212 I CB -0.595 36.711 38.000 -1.158 0.000 1.086 212 I HN -0.140 nan 8.210 nan 0.000 0.440 213 Y N 2.115 122.257 120.300 -0.263 0.000 2.490 213 Y HA 0.332 4.883 4.550 0.002 0.000 0.281 213 Y C 2.483 178.393 175.900 0.017 0.000 1.174 213 Y CA -0.052 58.002 58.100 -0.075 0.000 1.295 213 Y CB -0.686 37.793 38.460 0.032 0.000 1.062 213 Y HN 0.182 nan 8.280 nan 0.000 0.522 214 G N 0.261 109.117 108.800 0.094 0.000 2.534 214 G HA2 -0.223 3.737 3.960 0.001 0.000 0.217 214 G HA3 -0.223 3.737 3.960 0.001 0.000 0.217 214 G C 1.182 176.158 174.900 0.128 0.000 1.128 214 G CA 0.958 46.193 45.100 0.224 0.000 0.784 214 G HN 0.457 nan 8.290 nan 0.000 0.542 215 D N -0.127 120.308 120.400 0.058 0.000 2.371 215 D HA -0.078 4.563 4.640 0.001 0.000 0.221 215 D C 1.039 177.372 176.300 0.057 0.000 0.986 215 D CA 0.063 54.083 54.000 0.033 0.000 0.899 215 D CB -0.902 39.880 40.800 -0.029 0.000 0.902 215 D HN 0.282 nan 8.370 nan 0.000 0.530 216 N N -0.708 118.040 118.700 0.081 0.000 2.721 216 N HA -0.275 4.466 4.740 0.001 0.000 0.249 216 N C -0.778 174.753 175.510 0.035 0.000 1.072 216 N CA 0.742 53.824 53.050 0.053 0.000 0.710 216 N CB -0.854 37.667 38.487 0.057 0.000 0.993 216 N HN 0.203 nan 8.380 nan 0.000 0.547 217 K N 0.136 120.545 120.400 0.016 0.000 2.447 217 K HA 0.290 4.611 4.320 0.001 0.000 0.281 217 K C -0.753 175.840 176.600 -0.012 0.000 1.031 217 K CA 0.008 56.277 56.287 -0.029 0.000 1.019 217 K CB 0.679 33.107 32.500 -0.120 0.000 0.918 217 K HN 0.082 nan 8.250 nan 0.000 0.476 218 V N 5.615 125.530 119.914 0.003 0.000 2.680 218 V HA 0.619 4.740 4.120 0.001 0.000 0.309 218 V C -0.586 175.525 176.094 0.029 0.000 1.052 218 V CA -0.621 61.686 62.300 0.012 0.000 0.908 218 V CB 1.740 33.582 31.823 0.032 0.000 1.001 218 V HN 0.716 nan 8.190 nan 0.000 0.431 219 V N -0.137 119.795 119.914 0.029 0.000 3.160 219 V HA 0.690 4.811 4.120 0.001 0.000 0.310 219 V C -0.951 175.168 176.094 0.041 0.000 1.181 219 V CA -0.910 61.421 62.300 0.051 0.000 1.047 219 V CB 2.176 34.043 31.823 0.073 0.000 1.068 219 V HN 0.730 nan 8.190 nan 0.000 0.441 220 D N 1.465 121.893 120.400 0.046 0.000 2.325 220 D HA 0.277 4.918 4.640 0.001 0.000 0.251 220 D C 1.387 177.704 176.300 0.029 0.000 1.196 220 D CA 0.732 54.754 54.000 0.036 0.000 0.866 220 D CB 1.814 42.635 40.800 0.035 0.000 1.101 220 D HN 0.881 nan 8.370 nan 0.000 0.476 221 S N 3.609 119.320 115.700 0.019 0.000 2.447 221 S HA -0.140 4.331 4.470 0.001 0.000 0.233 221 S C 1.485 176.088 174.600 0.005 0.000 1.006 221 S CA 0.616 58.823 58.200 0.011 0.000 0.957 221 S CB -0.074 63.126 63.200 0.000 0.000 0.773 221 S HN 0.484 nan 8.310 nan 0.000 0.507 222 K N 1.462 121.866 120.400 0.007 0.000 2.211 222 K HA 0.007 4.328 4.320 0.001 0.000 0.203 222 K C 2.126 178.726 176.600 -0.000 0.000 1.050 222 K CA 1.383 57.671 56.287 0.002 0.000 0.945 222 K CB -0.122 32.381 32.500 0.006 0.000 0.732 222 K HN 0.651 nan 8.250 nan 0.000 0.451 223 S N -0.484 115.221 115.700 0.007 0.000 2.632 223 S HA 0.129 4.600 4.470 0.001 0.000 0.237 223 S C 0.444 175.049 174.600 0.007 0.000 1.037 223 S CA -0.628 57.575 58.200 0.005 0.000 1.009 223 S CB -0.001 63.207 63.200 0.012 0.000 0.974 223 S HN 0.077 nan 8.310 nan 0.000 0.544 224 I N 3.283 123.864 120.570 0.019 0.000 2.752 224 I HA 0.274 4.445 4.170 0.001 0.000 0.287 224 I C 0.027 176.143 176.117 -0.001 0.000 1.188 224 I CA 0.174 61.495 61.300 0.035 0.000 1.427 224 I CB 0.580 38.629 38.000 0.082 0.000 1.365 224 I HN 0.217 nan 8.210 nan 0.000 0.585 225 K N 8.119 128.510 120.400 -0.015 0.000 2.292 225 K HA 0.588 4.909 4.320 0.001 0.000 0.257 225 K C -1.495 175.022 176.600 -0.140 0.000 0.940 225 K CA -0.671 55.570 56.287 -0.076 0.000 0.811 225 K CB 1.034 33.494 32.500 -0.066 0.000 1.120 225 K HN 0.683 nan 8.250 nan 0.000 0.428 226 M N 3.104 122.564 119.600 -0.234 0.000 2.395 226 M HA 0.342 4.822 4.480 0.001 0.000 0.307 226 M C -1.321 174.737 176.300 -0.403 0.000 1.091 226 M CA -0.569 54.485 55.300 -0.410 0.000 0.919 226 M CB 2.495 34.843 32.600 -0.421 0.000 1.662 226 M HN 0.522 nan 8.290 nan 0.000 0.440 227 E N 1.664 121.608 120.200 -0.427 0.000 2.308 227 E HA 0.603 4.953 4.350 0.001 0.000 0.275 227 E C -1.546 174.724 176.600 -0.550 0.000 0.890 227 E CA -0.867 55.254 56.400 -0.466 0.000 0.754 227 E CB 3.317 32.846 29.700 -0.285 0.000 1.207 227 E HN 0.302 nan 8.360 nan 0.000 0.426 228 V N 2.878 122.361 119.914 -0.718 0.000 2.513 228 V HA 0.483 4.604 4.120 0.001 0.000 0.299 228 V C -1.111 174.384 176.094 -0.998 0.000 1.035 228 V CA -0.656 61.264 62.300 -0.633 0.000 0.889 228 V CB 0.800 32.386 31.823 -0.394 0.000 0.988 228 V HN 0.538 nan 8.190 nan 0.000 0.440 229 F N 5.176 124.753 119.950 -0.623 0.000 2.460 229 F HA 0.697 5.225 4.527 0.001 0.000 0.341 229 F C -0.222 175.303 175.800 -0.457 0.000 1.130 229 F CA -0.454 57.190 58.000 -0.592 0.000 0.962 229 F CB 1.491 39.932 39.000 -0.932 0.000 1.171 229 F HN 0.162 nan 8.300 nan 0.000 0.436 230 L N 3.575 124.668 121.223 -0.218 0.000 2.354 230 L HA 0.521 4.861 4.340 0.001 0.000 0.269 230 L C -0.581 176.280 176.870 -0.015 0.000 1.005 230 L CA -0.759 53.958 54.840 -0.206 0.000 0.819 230 L CB 2.278 43.930 42.059 -0.678 0.000 1.311 230 L HN 0.614 nan 8.230 nan 0.000 0.423 231 N N -0.270 118.483 118.700 0.089 0.000 2.314 231 N HA 0.216 4.957 4.740 0.001 0.000 0.294 231 N C 0.214 175.789 175.510 0.108 0.000 1.029 231 N CA -0.295 52.808 53.050 0.089 0.000 0.845 231 N CB 2.270 40.823 38.487 0.111 0.000 1.321 231 N HN 0.736 nan 8.380 nan 0.000 0.481 232 T N -1.120 113.378 114.554 -0.094 0.000 3.081 232 T HA 0.127 4.478 4.350 0.001 0.000 0.250 232 T C 0.555 175.128 174.700 -0.212 0.000 1.100 232 T CA 0.435 62.435 62.100 -0.166 0.000 1.038 232 T CB -0.262 68.435 68.868 -0.286 0.000 0.962 232 T HN 0.495 nan 8.240 nan 0.000 0.516 233 H N 0.000 119.109 119.070 0.064 0.000 2.539 233 H HA 0.000 4.557 4.556 0.001 0.000 0.296 233 H CA 0.000 56.069 56.048 0.036 0.000 1.023 233 H CB 0.000 29.783 29.762 0.036 0.000 1.292 233 H HN 0.000 nan 8.280 nan 0.000 0.496