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 3m3c_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQENVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSIFSTVV DATA SEQUENCE EAVTYTGLA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.321 176.300 0.035 0.000 1.140 0 M CA 0.000 55.317 55.300 0.028 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 Q N 1.860 121.685 119.800 0.041 0.000 2.364 1 Q HA 0.754 5.079 4.340 -0.025 0.000 0.267 1 Q C 0.378 176.409 176.000 0.051 0.000 0.999 1 Q CA 0.931 56.767 55.803 0.056 0.000 0.886 1 Q CB 1.103 29.880 28.738 0.066 0.000 1.243 1 Q HN 0.859 nan 8.270 nan 0.000 0.415 2 G N -0.286 108.548 108.800 0.056 0.000 2.690 2 G HA2 0.625 4.570 3.960 -0.025 0.000 0.291 2 G HA3 0.625 4.570 3.960 -0.025 0.000 0.291 2 G C -1.612 173.291 174.900 0.004 0.000 1.403 2 G CA -0.621 44.495 45.100 0.027 0.000 0.864 2 G HN 0.412 nan 8.290 nan 0.000 0.480 3 V N 1.570 121.452 119.914 -0.054 0.000 2.448 3 V HA 0.524 4.629 4.120 -0.025 0.000 0.295 3 V C -0.637 175.348 176.094 -0.182 0.000 1.025 3 V CA -1.014 61.184 62.300 -0.171 0.000 0.859 3 V CB 1.601 33.328 31.823 -0.160 0.000 0.988 3 V HN 0.685 nan 8.190 nan 0.000 0.431 4 N N 4.288 122.854 118.700 -0.223 0.000 2.238 4 N HA 0.671 5.396 4.740 -0.025 0.000 0.302 4 N C -1.314 173.975 175.510 -0.369 0.000 1.072 4 N CA -0.465 52.420 53.050 -0.274 0.000 0.792 4 N CB 3.047 41.446 38.487 -0.147 0.000 1.425 4 N HN 0.485 nan 8.380 nan 0.000 0.478 5 I N 2.168 122.410 120.570 -0.547 0.000 2.465 5 I HA 0.388 4.543 4.170 -0.025 0.000 0.291 5 I C -1.249 174.498 176.117 -0.616 0.000 1.014 5 I CA -0.680 60.370 61.300 -0.417 0.000 1.093 5 I CB 1.124 38.964 38.000 -0.266 0.000 1.267 5 I HN 0.362 nan 8.210 nan 0.000 0.431 6 Y N 3.292 123.552 120.300 -0.067 0.000 2.442 6 Y HA 0.397 4.930 4.550 -0.028 0.000 0.344 6 Y C -0.453 175.445 175.900 -0.003 0.000 0.976 6 Y CA -0.976 57.106 58.100 -0.031 0.000 1.040 6 Y CB 1.545 39.990 38.460 -0.025 0.000 1.228 6 Y HN 0.439 nan 8.280 nan 0.000 0.451 7 N N 3.317 122.106 118.700 0.149 0.000 2.501 7 N HA 0.488 5.213 4.740 -0.025 0.000 0.245 7 N C -1.365 174.239 175.510 0.156 0.000 0.974 7 N CA -0.314 52.806 53.050 0.117 0.000 0.941 7 N CB 0.901 39.427 38.487 0.065 0.000 1.122 7 N HN 0.468 nan 8.380 nan 0.000 0.507 8 I N 1.650 122.336 120.570 0.193 0.000 2.306 8 I HA 0.209 4.364 4.170 -0.025 0.000 0.288 8 I C 0.078 176.375 176.117 0.300 0.000 1.036 8 I CA -0.479 60.967 61.300 0.243 0.000 1.221 8 I CB 0.759 38.946 38.000 0.313 0.000 1.385 8 I HN 0.368 nan 8.210 nan 0.000 0.472 9 S N 4.563 120.397 115.700 0.222 0.000 2.576 9 S HA 0.398 4.854 4.470 -0.025 0.000 0.276 9 S C 0.609 175.325 174.600 0.192 0.000 1.339 9 S CA -0.784 57.542 58.200 0.209 0.000 1.039 9 S CB 1.238 64.507 63.200 0.116 0.000 0.902 9 S HN 0.736 nan 8.310 nan 0.000 0.516 10 A N 1.732 124.619 122.820 0.112 0.000 2.567 10 A HA 0.452 4.757 4.320 -0.025 0.000 0.240 10 A C 1.493 178.961 177.584 -0.194 0.000 1.053 10 A CA 0.343 52.170 52.037 -0.349 0.000 0.755 10 A CB -1.110 17.670 19.000 -0.367 0.000 0.978 10 A HN 1.885 nan 8.150 nan 0.000 0.507 11 G N 1.585 110.249 108.800 -0.225 0.000 2.141 11 G HA2 -0.074 3.871 3.960 -0.025 0.000 0.242 11 G HA3 -0.074 3.871 3.960 -0.025 0.000 0.242 11 G C 0.416 175.308 174.900 -0.014 0.000 0.982 11 G CA 1.102 46.151 45.100 -0.086 0.000 0.662 11 G HN 2.396 nan 8.290 nan 0.000 0.527 12 T N -2.124 112.443 114.554 0.021 0.000 2.907 12 T HA 0.859 5.194 4.350 -0.025 0.000 0.290 12 T C -0.072 174.676 174.700 0.080 0.000 1.066 12 T CA 0.459 62.586 62.100 0.045 0.000 1.012 12 T CB 2.320 71.221 68.868 0.056 0.000 1.184 12 T HN 1.593 nan 8.240 nan 0.000 0.522 13 S N -0.282 115.441 115.700 0.039 0.000 2.634 13 S HA 0.832 5.287 4.470 -0.025 0.000 0.296 13 S C -1.048 173.563 174.600 0.020 0.000 1.104 13 S CA -0.814 57.407 58.200 0.035 0.000 0.920 13 S CB 1.681 64.822 63.200 -0.098 0.000 1.111 13 S HN 1.314 nan 8.310 nan 0.000 0.493 14 V N 0.879 120.798 119.914 0.008 0.000 2.789 14 V HA 0.514 4.619 4.120 -0.025 0.000 0.311 14 V C -1.730 174.311 176.094 -0.089 0.000 1.073 14 V CA -0.727 61.563 62.300 -0.017 0.000 0.921 14 V CB 2.030 33.859 31.823 0.009 0.000 1.009 14 V HN 1.049 nan 8.190 nan 0.000 0.426 15 D N 5.267 125.636 120.400 -0.052 0.000 2.210 15 D HA 0.396 5.021 4.640 -0.025 0.000 0.249 15 D C -0.115 176.142 176.300 -0.072 0.000 1.078 15 D CA 0.100 54.065 54.000 -0.058 0.000 0.875 15 D CB 1.812 42.603 40.800 -0.016 0.000 1.175 15 D HN 0.459 nan 8.370 nan 0.000 0.440 16 L N 1.572 122.724 121.223 -0.118 0.000 2.380 16 L HA 0.230 4.556 4.340 -0.025 0.000 0.273 16 L C 1.537 178.466 176.870 0.098 0.000 1.138 16 L CA -0.490 54.301 54.840 -0.082 0.000 0.832 16 L CB 1.053 43.045 42.059 -0.112 0.000 1.124 16 L HN 0.455 nan 8.230 nan 0.000 0.454 17 A N 3.100 126.061 122.820 0.234 0.000 1.970 17 A HA 0.287 4.592 4.320 -0.025 0.000 0.216 17 A C 1.007 178.647 177.584 0.094 0.000 1.170 17 A CA 1.113 53.233 52.037 0.138 0.000 0.645 17 A CB -0.033 19.036 19.000 0.116 0.000 0.816 17 A HN 0.719 nan 8.150 nan 0.000 0.447 18 A N 0.870 123.756 122.820 0.111 0.000 2.332 18 A HA 0.634 4.939 4.320 -0.025 0.000 0.300 18 A C -2.838 174.783 177.584 0.062 0.000 1.153 18 A CA -1.764 50.316 52.037 0.072 0.000 0.764 18 A CB 0.797 19.835 19.000 0.064 0.000 1.174 18 A HN 0.172 nan 8.150 nan 0.000 0.467 19 P HA 0.177 nan 4.420 nan 0.000 0.269 19 P C -0.378 176.951 177.300 0.049 0.000 1.215 19 P CA 0.081 63.206 63.100 0.042 0.000 0.780 19 P CB 0.944 32.670 31.700 0.043 0.000 0.898 20 V N 2.406 122.351 119.914 0.051 0.000 2.383 20 V HA 0.353 4.458 4.120 -0.025 0.000 0.275 20 V C 0.929 177.075 176.094 0.087 0.000 1.036 20 V CA 0.282 62.621 62.300 0.065 0.000 0.889 20 V CB 0.858 32.717 31.823 0.060 0.000 0.985 20 V HN 0.763 nan 8.190 nan 0.000 0.459 21 T N 2.724 117.327 114.554 0.082 0.000 2.693 21 T HA 0.343 4.679 4.350 -0.025 0.000 0.278 21 T C 0.081 174.827 174.700 0.076 0.000 0.994 21 T CA -0.339 61.808 62.100 0.078 0.000 1.033 21 T CB 1.721 70.626 68.868 0.062 0.000 1.342 21 T HN 0.601 nan 8.240 nan 0.000 0.538 22 T N 1.562 116.151 114.554 0.060 0.000 2.849 22 T HA 0.378 4.713 4.350 -0.025 0.000 0.289 22 T C 1.341 176.094 174.700 0.087 0.000 1.010 22 T CA 1.483 63.620 62.100 0.062 0.000 1.161 22 T CB -0.294 68.603 68.868 0.048 0.000 0.989 22 T HN 1.243 nan 8.240 nan 0.000 0.523 23 G N 3.363 112.235 108.800 0.120 0.000 2.217 23 G HA2 -0.199 3.746 3.960 -0.025 0.000 0.246 23 G HA3 -0.199 3.746 3.960 -0.025 0.000 0.246 23 G C -0.069 174.912 174.900 0.134 0.000 0.990 23 G CA -0.137 45.050 45.100 0.144 0.000 0.627 23 G HN 0.663 nan 8.290 nan 0.000 0.522 24 D N 0.144 120.608 120.400 0.106 0.000 2.387 24 D HA 0.726 5.351 4.640 -0.025 0.000 0.251 24 D C 0.758 177.090 176.300 0.053 0.000 1.141 24 D CA 0.114 54.170 54.000 0.092 0.000 0.987 24 D CB 1.273 42.124 40.800 0.085 0.000 1.116 24 D HN 0.353 nan 8.370 nan 0.000 0.491 25 I N 0.033 120.625 120.570 0.037 0.000 2.769 25 I HA 0.399 4.555 4.170 -0.025 0.000 0.298 25 I C -0.955 175.156 176.117 -0.009 0.000 1.128 25 I CA -1.086 60.163 61.300 -0.085 0.000 1.031 25 I CB 2.627 40.509 38.000 -0.196 0.000 1.235 25 I HN -0.048 nan 8.210 nan 0.000 0.423 26 V N 3.925 123.775 119.914 -0.107 0.000 2.668 26 V HA 0.612 4.717 4.120 -0.025 0.000 0.304 26 V C -0.990 174.979 176.094 -0.208 0.000 1.071 26 V CA 0.165 62.371 62.300 -0.156 0.000 0.894 26 V CB 2.297 33.991 31.823 -0.214 0.000 1.008 26 V HN 0.823 nan 8.190 nan 0.000 0.425 27 T N 7.594 122.005 114.554 -0.239 0.000 2.812 27 T HA 0.615 4.950 4.350 -0.025 0.000 0.282 27 T C -0.945 173.482 174.700 -0.456 0.000 0.990 27 T CA -0.007 61.909 62.100 -0.307 0.000 0.960 27 T CB 0.920 69.585 68.868 -0.339 0.000 0.948 27 T HN 0.424 nan 8.240 nan 0.000 0.438 28 F N 2.850 122.602 119.950 -0.330 0.000 2.410 28 F HA 0.572 5.079 4.527 -0.033 0.000 0.349 28 F C -0.182 175.333 175.800 -0.475 0.000 1.117 28 F CA -1.073 56.775 58.000 -0.254 0.000 1.104 28 F CB 0.627 39.527 39.000 -0.167 0.000 1.122 28 F HN 0.454 nan 8.300 nan 0.000 0.483 29 F N 1.654 121.578 119.950 -0.044 0.000 2.411 29 F HA 0.405 4.920 4.527 -0.020 0.000 0.352 29 F C 0.329 175.978 175.800 -0.251 0.000 1.123 29 F CA -0.670 57.250 58.000 -0.133 0.000 1.044 29 F CB 1.800 40.749 39.000 -0.086 0.000 1.135 29 F HN 0.304 nan 8.300 nan 0.000 0.461 30 S N 1.100 116.644 115.700 -0.261 0.000 2.451 30 S HA 0.321 4.777 4.470 -0.025 0.000 0.301 30 S C 0.565 175.075 174.600 -0.149 0.000 1.116 30 S CA -0.583 57.387 58.200 -0.383 0.000 1.093 30 S CB 0.865 63.493 63.200 -0.953 0.000 1.017 30 S HN 0.674 nan 8.310 nan 0.000 0.482 31 S N 3.127 118.782 115.700 -0.075 0.000 2.660 31 S HA 0.611 5.066 4.470 -0.025 0.000 0.227 31 S C 0.299 174.887 174.600 -0.019 0.000 0.948 31 S CA -0.081 58.102 58.200 -0.027 0.000 0.948 31 S CB -0.310 62.882 63.200 -0.013 0.000 0.779 31 S HN 1.047 nan 8.310 nan 0.000 0.487 32 A N 0.767 123.570 122.820 -0.028 0.000 2.612 32 A HA 0.742 5.047 4.320 -0.025 0.000 0.293 32 A C -1.528 176.061 177.584 0.008 0.000 1.075 32 A CA -0.693 51.343 52.037 -0.002 0.000 0.680 32 A CB 1.210 20.224 19.000 0.023 0.000 1.279 32 A HN 0.463 nan 8.150 nan 0.000 0.411 33 L N 2.332 123.541 121.223 -0.022 0.000 2.617 33 L HA 0.342 4.668 4.340 -0.025 0.000 0.259 33 L C -1.334 175.467 176.870 -0.114 0.000 0.995 33 L CA -0.409 54.378 54.840 -0.089 0.000 0.899 33 L CB 1.354 43.325 42.059 -0.147 0.000 1.181 33 L HN 0.851 nan 8.230 nan 0.000 0.437 34 N N 4.808 123.435 118.700 -0.121 0.000 2.678 34 N HA 0.257 4.982 4.740 -0.025 0.000 0.231 34 N C 0.530 175.954 175.510 -0.143 0.000 1.038 34 N CA -0.306 52.681 53.050 -0.104 0.000 0.932 34 N CB 0.638 39.084 38.487 -0.068 0.000 1.176 34 N HN 0.663 nan 8.380 nan 0.000 0.511 35 L N 1.448 122.591 121.223 -0.133 0.000 2.627 35 L HA 0.163 4.488 4.340 -0.025 0.000 0.233 35 L C 0.660 177.487 176.870 -0.071 0.000 1.144 35 L CA 0.185 54.954 54.840 -0.119 0.000 0.892 35 L CB -0.100 41.904 42.059 -0.092 0.000 1.039 35 L HN 0.381 nan 8.230 nan 0.000 0.442 36 N N 0.372 119.034 118.700 -0.062 0.000 2.234 36 N HA 0.201 4.927 4.740 -0.025 0.000 0.227 36 N C 0.486 175.970 175.510 -0.044 0.000 1.151 36 N CA -0.006 53.019 53.050 -0.042 0.000 0.865 36 N CB 0.774 39.242 38.487 -0.031 0.000 1.066 36 N HN 0.118 nan 8.380 nan 0.000 0.515 37 A N 0.292 123.076 122.820 -0.060 0.000 2.448 37 A HA 0.511 4.817 4.320 -0.025 0.000 0.239 37 A C 1.123 178.681 177.584 -0.044 0.000 1.080 37 A CA 0.067 52.070 52.037 -0.056 0.000 0.779 37 A CB -0.051 18.902 19.000 -0.079 0.000 1.026 37 A HN 0.192 nan 8.150 nan 0.000 0.499 38 G N -0.638 108.140 108.800 -0.036 0.000 2.667 38 G HA2 0.544 4.489 3.960 -0.025 0.000 0.250 38 G HA3 0.544 4.489 3.960 -0.025 0.000 0.250 38 G C 0.518 175.398 174.900 -0.033 0.000 1.212 38 G CA 0.101 45.184 45.100 -0.029 0.000 0.874 38 G HN 1.591 nan 8.290 nan 0.000 0.561 39 A N -0.308 122.495 122.820 -0.027 0.000 2.498 39 A HA 0.567 4.872 4.320 -0.025 0.000 0.239 39 A C 1.118 178.683 177.584 -0.031 0.000 1.068 39 A CA 0.469 52.489 52.037 -0.028 0.000 0.766 39 A CB -0.054 18.932 19.000 -0.023 0.000 1.003 39 A HN 1.340 nan 8.150 nan 0.000 0.497 40 G N 0.366 109.144 108.800 -0.036 0.000 2.580 40 G HA2 0.417 4.362 3.960 -0.025 0.000 0.278 40 G HA3 0.417 4.362 3.960 -0.025 0.000 0.278 40 G C 0.001 174.881 174.900 -0.034 0.000 1.212 40 G CA -0.031 45.046 45.100 -0.038 0.000 0.939 40 G HN 1.100 nan 8.290 nan 0.000 0.513 41 N N -0.022 118.658 118.700 -0.033 0.000 2.672 41 N HA 0.200 4.925 4.740 -0.025 0.000 0.295 41 N C -1.576 173.915 175.510 -0.032 0.000 1.924 41 N CA -1.109 51.924 53.050 -0.029 0.000 0.851 41 N CB 1.400 39.875 38.487 -0.020 0.000 1.281 41 N HN 0.363 nan 8.380 nan 0.000 0.494 42 P HA 0.192 nan 4.420 nan 0.000 0.252 42 P C -0.678 176.583 177.300 -0.063 0.000 1.218 42 P CA 0.031 63.097 63.100 -0.057 0.000 0.807 42 P CB 0.558 32.214 31.700 -0.074 0.000 1.072 43 N N 1.261 119.924 118.700 -0.062 0.000 2.529 43 N HA 0.078 4.803 4.740 -0.025 0.000 0.278 43 N C 0.832 176.314 175.510 -0.047 0.000 1.146 43 N CA -0.194 52.818 53.050 -0.063 0.000 0.980 43 N CB 0.938 39.390 38.487 -0.059 0.000 1.124 43 N HN 0.042 nan 8.380 nan 0.000 0.458 44 N N 0.168 118.841 118.700 -0.046 0.000 2.349 44 N HA 0.021 4.746 4.740 -0.025 0.000 0.180 44 N C -0.268 175.206 175.510 -0.061 0.000 1.024 44 N CA 1.027 54.041 53.050 -0.059 0.000 0.869 44 N CB 0.461 38.900 38.487 -0.080 0.000 1.022 44 N HN 0.458 nan 8.380 nan 0.000 0.433 45 T N -0.018 114.517 114.554 -0.033 0.000 2.982 45 T HA 0.361 4.696 4.350 -0.025 0.000 0.321 45 T C -0.688 174.071 174.700 0.099 0.000 1.229 45 T CA -0.741 61.371 62.100 0.019 0.000 1.044 45 T CB 2.442 71.208 68.868 -0.170 0.000 1.184 45 T HN 0.147 nan 8.240 nan 0.000 0.477 46 T N 0.586 115.207 114.554 0.112 0.000 2.909 46 T HA 0.819 5.155 4.350 -0.025 0.000 0.299 46 T C -1.181 173.574 174.700 0.092 0.000 1.073 46 T CA -0.897 61.203 62.100 -0.000 0.000 0.999 46 T CB 0.980 69.837 68.868 -0.019 0.000 1.098 46 T HN 0.443 nan 8.240 nan 0.000 0.477 47 L N 2.753 123.924 121.223 -0.086 0.000 2.385 47 L HA 0.626 4.951 4.340 -0.025 0.000 0.273 47 L C -0.531 176.217 176.870 -0.203 0.000 0.990 47 L CA -1.016 53.684 54.840 -0.234 0.000 0.821 47 L CB 1.864 43.546 42.059 -0.627 0.000 1.279 47 L HN 0.709 nan 8.230 nan 0.000 0.412 48 N N 4.202 122.849 118.700 -0.088 0.000 2.229 48 N HA 0.616 5.341 4.740 -0.025 0.000 0.298 48 N C -1.378 174.011 175.510 -0.202 0.000 1.114 48 N CA -0.608 52.336 53.050 -0.176 0.000 0.776 48 N CB 3.093 41.386 38.487 -0.323 0.000 1.501 48 N HN 0.379 nan 8.380 nan 0.000 0.474 49 L N 1.957 122.978 121.223 -0.337 0.000 2.325 49 L HA 0.548 4.873 4.340 -0.025 0.000 0.281 49 L C -0.924 175.739 176.870 -0.346 0.000 1.004 49 L CA -0.626 54.102 54.840 -0.187 0.000 0.823 49 L CB 0.604 42.575 42.059 -0.146 0.000 1.236 49 L HN 0.349 nan 8.230 nan 0.000 0.415 50 F N 1.326 121.251 119.950 -0.041 0.000 2.470 50 F HA 0.705 5.218 4.527 -0.022 0.000 0.329 50 F C 0.776 176.564 175.800 -0.019 0.000 1.072 50 F CA -0.502 57.451 58.000 -0.078 0.000 0.989 50 F CB 1.685 40.587 39.000 -0.163 0.000 1.193 50 F HN 0.477 nan 8.300 nan 0.000 0.481 51 A N 1.400 124.335 122.820 0.192 0.000 2.252 51 A HA 0.362 4.668 4.320 -0.025 0.000 0.305 51 A C 1.069 178.714 177.584 0.101 0.000 1.097 51 A CA -0.482 51.633 52.037 0.130 0.000 0.849 51 A CB 0.329 19.397 19.000 0.114 0.000 1.142 51 A HN 0.923 nan 8.150 nan 0.000 0.499 52 E N 0.364 120.604 120.200 0.067 0.000 2.118 52 E HA -0.253 4.082 4.350 -0.025 0.000 0.195 52 E C 1.025 177.640 176.600 0.024 0.000 0.992 52 E CA 1.707 58.129 56.400 0.037 0.000 0.804 52 E CB -0.281 29.437 29.700 0.031 0.000 0.741 52 E HN 0.817 nan 8.360 nan 0.000 0.458 53 N N -0.119 118.603 118.700 0.037 0.000 2.521 53 N HA -0.001 4.725 4.740 -0.025 0.000 0.188 53 N C 1.095 176.620 175.510 0.025 0.000 1.146 53 N CA 0.913 53.978 53.050 0.026 0.000 0.893 53 N CB 0.472 38.978 38.487 0.032 0.000 0.975 53 N HN 0.219 nan 8.380 nan 0.000 0.451 54 G N -1.878 106.945 108.800 0.039 0.000 2.175 54 G HA2 -0.187 3.759 3.960 -0.025 0.000 0.244 54 G HA3 -0.187 3.759 3.960 -0.025 0.000 0.244 54 G C 0.220 175.206 174.900 0.144 0.000 0.982 54 G CA 0.034 45.155 45.100 0.034 0.000 0.641 54 G HN 0.803 nan 8.290 nan 0.000 0.527 55 A N -0.284 122.622 122.820 0.144 0.000 2.407 55 A HA 0.616 4.921 4.320 -0.025 0.000 0.248 55 A C -0.026 177.672 177.584 0.190 0.000 1.082 55 A CA -0.145 51.992 52.037 0.166 0.000 0.785 55 A CB 0.238 19.308 19.000 0.117 0.000 1.020 55 A HN 0.658 nan 8.150 nan 0.000 0.489 56 Y N 2.689 122.981 120.300 -0.013 0.000 2.556 56 Y HA 0.141 4.675 4.550 -0.027 0.000 0.352 56 Y C 1.007 176.882 175.900 -0.042 0.000 1.006 56 Y CA -0.517 57.485 58.100 -0.163 0.000 1.277 56 Y CB 0.611 38.967 38.460 -0.173 0.000 1.136 56 Y HN 0.577 nan 8.280 nan 0.000 0.523 57 L N 3.087 124.358 121.223 0.079 0.000 2.056 57 L HA -0.061 4.264 4.340 -0.025 0.000 0.207 57 L C 0.086 177.060 176.870 0.174 0.000 1.078 57 L CA 1.169 56.123 54.840 0.189 0.000 0.749 57 L CB -0.484 41.706 42.059 0.219 0.000 0.901 57 L HN 0.494 nan 8.230 nan 0.000 0.433 58 L N -1.797 119.396 121.223 -0.050 0.000 2.493 58 L HA 0.392 4.717 4.340 -0.025 0.000 0.265 58 L C -1.313 175.522 176.870 -0.059 0.000 0.954 58 L CA -0.544 54.191 54.840 -0.175 0.000 0.844 58 L CB 1.563 43.277 42.059 -0.574 0.000 1.302 58 L HN 0.159 nan 8.230 nan 0.000 0.405 59 H N 4.872 123.875 119.070 -0.111 0.000 2.589 59 H HA 0.694 5.236 4.556 -0.023 0.000 0.335 59 H C -1.427 173.742 175.328 -0.265 0.000 1.019 59 H CA -0.469 55.538 56.048 -0.069 0.000 1.213 59 H CB 1.104 30.927 29.762 0.101 0.000 1.472 59 H HN 0.581 nan 8.280 nan 0.000 0.508 60 I N 4.819 125.005 120.570 -0.641 0.000 2.382 60 I HA 0.508 4.663 4.170 -0.025 0.000 0.285 60 I C -0.457 175.076 176.117 -0.973 0.000 1.007 60 I CA -0.758 60.035 61.300 -0.844 0.000 1.142 60 I CB 1.462 39.118 38.000 -0.572 0.000 1.289 60 I HN 0.690 nan 8.210 nan 0.000 0.453 61 A N 7.001 129.167 122.820 -1.090 0.000 2.291 61 A HA 0.758 5.063 4.320 -0.025 0.000 0.311 61 A C -0.959 176.188 177.584 -0.729 0.000 1.224 61 A CA -0.339 51.232 52.037 -0.776 0.000 0.821 61 A CB 0.344 18.968 19.000 -0.627 0.000 1.172 61 A HN 0.520 nan 8.150 nan 0.000 0.494 62 F N 1.704 121.462 119.950 -0.320 0.000 2.411 62 F HA 0.497 5.005 4.527 -0.031 0.000 0.350 62 F C 1.077 176.763 175.800 -0.190 0.000 1.114 62 F CA 0.029 57.888 58.000 -0.234 0.000 1.135 62 F CB 1.457 40.324 39.000 -0.221 0.000 1.120 62 F HN 0.493 nan 8.300 nan 0.000 0.495 63 R N 4.779 125.270 120.500 -0.014 0.000 2.443 63 R HA 0.291 4.616 4.340 -0.025 0.000 0.287 63 R C 0.695 176.992 176.300 -0.004 0.000 1.425 63 R CA -0.357 55.723 56.100 -0.034 0.000 1.300 63 R CB 0.992 31.245 30.300 -0.078 0.000 1.129 63 R HN 0.798 nan 8.270 nan 0.000 0.577 64 L N 1.105 122.329 121.223 0.002 0.000 1.971 64 L HA -0.299 4.027 4.340 -0.025 0.000 0.215 64 L C 2.598 179.465 176.870 -0.004 0.000 1.072 64 L CA 1.660 56.502 54.840 0.002 0.000 0.758 64 L CB -0.202 41.842 42.059 -0.026 0.000 0.889 64 L HN 0.638 nan 8.230 nan 0.000 0.433 65 Q N 0.388 120.179 119.800 -0.016 0.000 2.096 65 Q HA -0.251 4.074 4.340 -0.025 0.000 0.204 65 Q C 1.805 177.797 176.000 -0.013 0.000 0.982 65 Q CA 1.835 57.630 55.803 -0.015 0.000 0.850 65 Q CB -0.030 28.696 28.738 -0.020 0.000 0.901 65 Q HN 0.585 nan 8.270 nan 0.000 0.422 66 E N 0.025 120.214 120.200 -0.019 0.000 2.481 66 E HA -0.049 4.287 4.350 -0.025 0.000 0.195 66 E C 0.082 176.675 176.600 -0.011 0.000 1.047 66 E CA 0.065 56.453 56.400 -0.020 0.000 0.867 66 E CB 0.014 29.694 29.700 -0.035 0.000 0.858 66 E HN 0.316 nan 8.360 nan 0.000 0.513 67 N N 0.260 118.959 118.700 -0.001 0.000 2.738 67 N HA -0.168 4.557 4.740 -0.025 0.000 0.249 67 N C -1.311 174.206 175.510 0.013 0.000 1.047 67 N CA 0.854 53.914 53.050 0.016 0.000 0.707 67 N CB -1.129 37.369 38.487 0.018 0.000 0.937 67 N HN 0.116 nan 8.380 nan 0.000 0.545 68 V N -2.395 117.515 119.914 -0.006 0.000 3.178 68 V HA 0.729 4.834 4.120 -0.025 0.000 0.302 68 V C 0.050 176.084 176.094 -0.099 0.000 1.262 68 V CA -1.154 61.127 62.300 -0.032 0.000 1.030 68 V CB 2.213 34.008 31.823 -0.047 0.000 1.074 68 V HN 0.057 nan 8.190 nan 0.000 0.438 69 I N 3.241 123.711 120.570 -0.166 0.000 2.436 69 I HA 0.512 4.667 4.170 -0.025 0.000 0.289 69 I C -0.960 174.837 176.117 -0.533 0.000 1.010 69 I CA -0.670 60.354 61.300 -0.460 0.000 1.098 69 I CB 1.905 39.599 38.000 -0.510 0.000 1.266 69 I HN 0.432 nan 8.210 nan 0.000 0.434 70 I N 6.174 126.335 120.570 -0.681 0.000 2.359 70 I HA 0.374 4.529 4.170 -0.025 0.000 0.294 70 I C -0.563 175.085 176.117 -0.782 0.000 0.987 70 I CA -0.431 60.561 61.300 -0.513 0.000 1.225 70 I CB 0.920 38.701 38.000 -0.364 0.000 1.366 70 I HN 0.321 nan 8.210 nan 0.000 0.466 71 F N 5.170 125.011 119.950 -0.182 0.000 2.477 71 F HA 0.508 5.022 4.527 -0.021 0.000 0.335 71 F C 0.390 176.165 175.800 -0.042 0.000 1.130 71 F CA -0.462 57.401 58.000 -0.229 0.000 0.948 71 F CB 1.495 40.354 39.000 -0.235 0.000 1.154 71 F HN 0.434 nan 8.300 nan 0.000 0.439 72 N N 0.328 119.090 118.700 0.103 0.000 3.039 72 N HA 0.582 5.307 4.740 -0.025 0.000 0.257 72 N C -1.667 174.069 175.510 0.377 0.000 1.497 72 N CA -0.583 52.652 53.050 0.307 0.000 0.861 72 N CB 2.344 40.956 38.487 0.209 0.000 1.479 72 N HN 0.404 nan 8.380 nan 0.000 0.547 73 S N -0.197 115.778 115.700 0.457 0.000 2.599 73 S HA 0.648 5.103 4.470 -0.025 0.000 0.287 73 S C -1.142 173.594 174.600 0.227 0.000 1.105 73 S CA -0.673 57.746 58.200 0.365 0.000 0.899 73 S CB 2.290 65.706 63.200 0.360 0.000 1.100 73 S HN 0.520 nan 8.310 nan 0.000 0.482 74 R N 1.467 121.963 120.500 -0.007 0.000 2.574 74 R HA 0.302 4.627 4.340 -0.025 0.000 0.288 74 R C -1.097 175.129 176.300 -0.123 0.000 1.004 74 R CA -0.608 55.283 56.100 -0.349 0.000 0.895 74 R CB 0.876 30.374 30.300 -1.338 0.000 1.191 74 R HN 0.556 nan 8.270 nan 0.000 0.444 75 Q N 3.706 123.437 119.800 -0.114 0.000 2.421 75 Q HA 0.085 4.410 4.340 -0.025 0.000 0.255 75 Q C -1.813 174.163 176.000 -0.041 0.000 1.013 75 Q CA -1.506 54.273 55.803 -0.039 0.000 0.895 75 Q CB 0.797 29.514 28.738 -0.036 0.000 1.271 75 Q HN 0.468 nan 8.270 nan 0.000 0.460 76 P HA -0.195 nan 4.420 nan 0.000 0.217 76 P C -0.041 177.250 177.300 -0.014 0.000 1.158 76 P CA 1.627 64.737 63.100 0.016 0.000 0.887 76 P CB 0.250 31.959 31.700 0.016 0.000 0.792 77 D N -1.213 119.167 120.400 -0.033 0.000 2.491 77 D HA 0.293 4.918 4.640 -0.025 0.000 0.228 77 D C 1.075 177.326 176.300 -0.081 0.000 1.183 77 D CA 0.395 54.369 54.000 -0.044 0.000 0.827 77 D CB -0.032 40.751 40.800 -0.028 0.000 0.989 77 D HN 0.132 nan 8.370 nan 0.000 0.494 78 G N 2.631 111.347 108.800 -0.141 0.000 2.828 78 G HA2 -0.198 3.747 3.960 -0.025 0.000 0.463 78 G HA3 -0.198 3.747 3.960 -0.025 0.000 0.463 78 G C -2.804 172.019 174.900 -0.128 0.000 1.394 78 G CA -0.947 44.023 45.100 -0.217 0.000 0.862 78 G HN 0.100 nan 8.290 nan 0.000 0.540 79 P HA 0.488 nan 4.420 nan 0.000 0.284 79 P C -0.399 176.805 177.300 -0.159 0.000 1.287 79 P CA -0.904 62.120 63.100 -0.126 0.000 0.824 79 P CB 0.743 32.433 31.700 -0.018 0.000 1.180 80 W N -0.183 121.072 121.300 -0.075 0.000 2.158 80 W HA 0.151 4.795 4.660 -0.027 0.000 0.339 80 W C 0.976 177.473 176.519 -0.036 0.000 1.294 80 W CA -0.213 57.073 57.345 -0.097 0.000 1.231 80 W CB 0.022 29.404 29.460 -0.131 0.000 1.143 80 W HN 0.170 nan 8.180 nan 0.000 0.571 81 L N 1.468 122.860 121.223 0.283 0.000 2.926 81 L HA 0.405 4.730 4.340 -0.025 0.000 0.183 81 L C 0.015 176.989 176.870 0.173 0.000 1.766 81 L CA -1.178 53.772 54.840 0.183 0.000 2.062 81 L CB -0.716 41.440 42.059 0.161 0.000 2.755 81 L HN -0.068 nan 8.230 nan 0.000 0.584 82 V N 0.831 120.828 119.914 0.139 0.000 2.439 82 V HA 0.048 4.153 4.120 -0.025 0.000 0.271 82 V C 0.076 176.261 176.094 0.152 0.000 1.040 82 V CA -0.215 62.152 62.300 0.112 0.000 1.002 82 V CB 0.291 32.156 31.823 0.070 0.000 1.000 82 V HN 0.491 nan 8.190 nan 0.000 0.477 83 E N 3.930 124.200 120.200 0.116 0.000 2.354 83 E HA 0.277 4.612 4.350 -0.025 0.000 0.269 83 E C -0.503 176.185 176.600 0.146 0.000 1.036 83 E CA -0.483 55.990 56.400 0.122 0.000 0.876 83 E CB 0.760 30.478 29.700 0.030 0.000 1.009 83 E HN 0.528 nan 8.360 nan 0.000 0.416 84 Q N 2.328 122.266 119.800 0.230 0.000 2.337 84 Q HA 0.426 4.752 4.340 -0.025 0.000 0.266 84 Q C -0.590 175.560 176.000 0.250 0.000 1.023 84 Q CA -0.388 55.554 55.803 0.231 0.000 0.829 84 Q CB 2.085 31.012 28.738 0.315 0.000 1.306 84 Q HN 0.419 nan 8.270 nan 0.000 0.449 85 R N 0.437 121.037 120.500 0.166 0.000 2.740 85 R HA 0.774 5.099 4.340 -0.025 0.000 0.282 85 R C -0.839 175.547 176.300 0.143 0.000 0.969 85 R CA -0.926 55.256 56.100 0.136 0.000 0.918 85 R CB 1.983 32.310 30.300 0.045 0.000 1.175 85 R HN 0.246 nan 8.270 nan 0.000 0.464 86 V N 1.664 121.667 119.914 0.149 0.000 2.483 86 V HA 0.270 4.375 4.120 -0.025 0.000 0.297 86 V C -0.196 175.938 176.094 0.067 0.000 1.027 86 V CA -0.653 61.721 62.300 0.125 0.000 0.855 86 V CB 1.989 33.938 31.823 0.210 0.000 0.995 86 V HN 0.797 nan 8.190 nan 0.000 0.424 87 S N 2.549 118.279 115.700 0.049 0.000 2.652 87 S HA 0.422 4.877 4.470 -0.025 0.000 0.270 87 S C -0.007 174.622 174.600 0.047 0.000 1.243 87 S CA -0.196 58.026 58.200 0.037 0.000 0.999 87 S CB 0.522 63.739 63.200 0.028 0.000 0.973 87 S HN 1.006 nan 8.310 nan 0.000 0.544 88 D N 0.327 120.756 120.400 0.048 0.000 3.437 88 D HA -0.122 4.503 4.640 -0.025 0.000 0.243 88 D C 0.657 177.014 176.300 0.095 0.000 1.104 88 D CA 0.229 54.266 54.000 0.062 0.000 1.009 88 D CB -1.134 39.697 40.800 0.052 0.000 0.937 88 D HN 0.192 nan 8.370 nan 0.000 0.417 89 V N 2.426 122.414 119.914 0.124 0.000 2.255 89 V HA -0.280 3.825 4.120 -0.025 0.000 0.247 89 V C 2.799 179.073 176.094 0.301 0.000 1.051 89 V CA 2.654 65.088 62.300 0.223 0.000 1.018 89 V CB -0.933 31.033 31.823 0.238 0.000 0.641 89 V HN 0.677 nan 8.190 nan 0.000 0.445 90 A N 0.109 123.059 122.820 0.216 0.000 1.917 90 A HA -0.348 3.957 4.320 -0.025 0.000 0.219 90 A C 2.211 179.921 177.584 0.209 0.000 1.182 90 A CA 2.417 54.581 52.037 0.212 0.000 0.633 90 A CB -1.055 18.011 19.000 0.110 0.000 0.819 90 A HN 0.675 nan 8.150 nan 0.000 0.448 91 N N -0.996 117.786 118.700 0.137 0.000 2.223 91 N HA -0.202 4.524 4.740 -0.025 0.000 0.185 91 N C 1.562 177.120 175.510 0.080 0.000 1.016 91 N CA 1.239 54.347 53.050 0.097 0.000 0.863 91 N CB -0.089 38.437 38.487 0.065 0.000 0.983 91 N HN 0.459 nan 8.380 nan 0.000 0.429 92 Q N -0.254 119.582 119.800 0.059 0.000 2.224 92 Q HA -0.084 4.242 4.340 -0.025 0.000 0.203 92 Q C 1.169 177.066 176.000 -0.172 0.000 0.970 92 Q CA 1.048 56.804 55.803 -0.078 0.000 0.865 92 Q CB -0.366 28.276 28.738 -0.160 0.000 0.922 92 Q HN 0.513 nan 8.270 nan 0.000 0.445 93 F N 0.614 120.615 119.950 0.084 0.000 2.765 93 F HA 0.289 4.807 4.527 -0.015 0.000 0.302 93 F C 1.081 176.912 175.800 0.052 0.000 1.111 93 F CA -0.334 57.707 58.000 0.070 0.000 1.359 93 F CB -0.018 39.018 39.000 0.060 0.000 1.097 93 F HN -0.176 nan 8.300 nan 0.000 0.577 94 A N 0.489 123.418 122.820 0.182 0.000 2.567 94 A HA 0.363 4.668 4.320 -0.025 0.000 0.240 94 A C 1.465 179.107 177.584 0.097 0.000 1.053 94 A CA 1.128 53.237 52.037 0.121 0.000 0.755 94 A CB -0.708 18.343 19.000 0.084 0.000 0.978 94 A HN 0.844 nan 8.150 nan 0.000 0.507 95 G N 1.116 109.967 108.800 0.086 0.000 2.391 95 G HA2 -0.119 3.826 3.960 -0.025 0.000 0.204 95 G HA3 -0.119 3.826 3.960 -0.025 0.000 0.204 95 G C -0.052 174.892 174.900 0.074 0.000 1.012 95 G CA 0.081 45.223 45.100 0.070 0.000 0.651 95 G HN 0.899 nan 8.290 nan 0.000 0.494 96 I N 2.117 122.746 120.570 0.097 0.000 2.466 96 I HA 0.511 4.666 4.170 -0.025 0.000 0.289 96 I C -1.324 174.844 176.117 0.085 0.000 1.026 96 I CA -1.013 60.341 61.300 0.090 0.000 1.078 96 I CB 1.590 39.654 38.000 0.107 0.000 1.249 96 I HN -0.027 nan 8.210 nan 0.000 0.429 97 D N 3.629 124.062 120.400 0.055 0.000 2.198 97 D HA 0.527 5.152 4.640 -0.025 0.000 0.247 97 D C 1.079 177.392 176.300 0.020 0.000 1.010 97 D CA 0.250 54.271 54.000 0.034 0.000 0.880 97 D CB 2.072 42.888 40.800 0.026 0.000 1.209 97 D HN 0.834 nan 8.370 nan 0.000 0.451 98 G N 1.564 110.365 108.800 0.002 0.000 2.166 98 G HA2 -0.290 3.655 3.960 -0.025 0.000 0.260 98 G HA3 -0.290 3.655 3.960 -0.025 0.000 0.260 98 G C 0.194 175.091 174.900 -0.005 0.000 0.986 98 G CA 1.385 46.483 45.100 -0.005 0.000 0.683 98 G HN 0.752 nan 8.290 nan 0.000 0.527 99 K N -2.641 117.758 120.400 -0.003 0.000 2.711 99 K HA 0.805 5.110 4.320 -0.025 0.000 0.294 99 K C -0.800 175.803 176.600 0.005 0.000 1.037 99 K CA -0.558 55.722 56.287 -0.012 0.000 0.858 99 K CB 0.675 33.182 32.500 0.012 0.000 1.521 99 K HN 1.682 nan 8.250 nan 0.000 0.386 100 A N 0.926 123.721 122.820 -0.041 0.000 2.586 100 A HA 0.703 5.008 4.320 -0.025 0.000 0.291 100 A C -1.634 175.887 177.584 -0.106 0.000 1.062 100 A CA -0.952 51.097 52.037 0.020 0.000 0.666 100 A CB 1.575 20.680 19.000 0.174 0.000 1.281 100 A HN 0.886 nan 8.150 nan 0.000 0.421 101 M N 0.075 119.638 119.600 -0.061 0.000 2.446 101 M HA 0.810 5.275 4.480 -0.025 0.000 0.294 101 M C -1.830 174.404 176.300 -0.110 0.000 1.158 101 M CA -0.851 54.309 55.300 -0.233 0.000 0.899 101 M CB 2.057 34.437 32.600 -0.366 0.000 1.687 101 M HN 0.350 nan 8.290 nan 0.000 0.455 102 V N 1.858 121.715 119.914 -0.095 0.000 2.443 102 V HA 0.531 4.636 4.120 -0.025 0.000 0.293 102 V C -0.383 175.754 176.094 0.072 0.000 1.021 102 V CA -0.275 62.066 62.300 0.068 0.000 0.848 102 V CB 1.853 33.792 31.823 0.193 0.000 0.998 102 V HN 1.021 nan 8.190 nan 0.000 0.424 103 T N 4.353 118.933 114.554 0.042 0.000 2.824 103 T HA 0.654 4.990 4.350 -0.025 0.000 0.280 103 T C -0.423 174.307 174.700 0.051 0.000 0.995 103 T CA -0.421 61.668 62.100 -0.019 0.000 1.009 103 T CB 1.828 70.637 68.868 -0.097 0.000 0.955 103 T HN 0.345 nan 8.240 nan 0.000 0.452 104 V N 3.955 123.856 119.914 -0.021 0.000 2.407 104 V HA 0.482 4.587 4.120 -0.025 0.000 0.291 104 V C -1.024 175.040 176.094 -0.051 0.000 1.018 104 V CA -0.891 61.443 62.300 0.056 0.000 0.842 104 V CB 0.898 32.760 31.823 0.066 0.000 0.996 104 V HN 0.770 nan 8.190 nan 0.000 0.426 105 F N 2.492 122.433 119.950 -0.015 0.000 2.420 105 F HA 0.443 4.984 4.527 0.024 0.000 0.342 105 F C 0.472 176.116 175.800 -0.261 0.000 1.113 105 F CA -0.651 57.230 58.000 -0.198 0.000 1.059 105 F CB 1.224 39.962 39.000 -0.436 0.000 1.128 105 F HN 0.417 nan 8.300 nan 0.000 0.475 106 D N 2.765 123.172 120.400 0.012 0.000 2.396 106 D HA 0.108 4.733 4.640 -0.025 0.000 0.225 106 D C 0.283 176.531 176.300 -0.086 0.000 1.121 106 D CA -0.082 53.928 54.000 0.018 0.000 0.853 106 D CB 0.230 41.111 40.800 0.136 0.000 1.043 106 D HN 0.463 nan 8.370 nan 0.000 0.500 107 H N 2.855 121.949 119.070 0.040 0.000 2.505 107 H HA 0.260 4.779 4.556 -0.061 0.000 0.289 107 H C 1.625 176.929 175.328 -0.040 0.000 1.052 107 H CA 0.426 56.484 56.048 0.017 0.000 1.156 107 H CB 0.707 30.477 29.762 0.013 0.000 1.507 107 H HN 0.715 nan 8.280 nan 0.000 0.548 108 G N 2.039 110.837 108.800 -0.003 0.000 4.526 108 G HA2 -0.396 3.549 3.960 -0.025 0.000 0.217 108 G HA3 -0.396 3.549 3.960 -0.025 0.000 0.217 108 G C 1.193 176.045 174.900 -0.080 0.000 1.428 108 G CA 0.585 45.665 45.100 -0.034 0.000 0.928 108 G HN 0.514 nan 8.290 nan 0.000 0.639 109 D N 1.320 121.693 120.400 -0.045 0.000 2.346 109 D HA 0.238 4.863 4.640 -0.025 0.000 0.206 109 D C 0.948 177.202 176.300 -0.076 0.000 1.001 109 D CA 1.011 54.976 54.000 -0.058 0.000 0.871 109 D CB 0.228 41.007 40.800 -0.034 0.000 0.943 109 D HN 0.641 nan 8.370 nan 0.000 0.518 110 K N -1.144 119.219 120.400 -0.061 0.000 2.495 110 K HA 0.434 4.739 4.320 -0.025 0.000 0.268 110 K C -1.487 175.092 176.600 -0.034 0.000 1.008 110 K CA -0.812 55.469 56.287 -0.010 0.000 0.882 110 K CB 1.982 34.527 32.500 0.075 0.000 1.443 110 K HN -0.123 nan 8.250 nan 0.000 0.447 111 Y N 1.128 121.550 120.300 0.204 0.000 2.331 111 Y HA 0.197 4.726 4.550 -0.035 0.000 0.334 111 Y C -0.233 175.749 175.900 0.136 0.000 0.960 111 Y CA -0.695 57.494 58.100 0.147 0.000 1.130 111 Y CB 2.253 40.814 38.460 0.169 0.000 1.164 111 Y HN 0.393 nan 8.280 nan 0.000 0.458 112 Q N 3.705 123.676 119.800 0.285 0.000 2.303 112 Q HA 0.506 4.831 4.340 -0.025 0.000 0.257 112 Q C -1.579 174.577 176.000 0.260 0.000 0.941 112 Q CA -0.600 55.348 55.803 0.242 0.000 0.931 112 Q CB 1.107 29.999 28.738 0.256 0.000 1.215 112 Q HN 0.536 nan 8.270 nan 0.000 0.437 113 V N 4.755 124.744 119.914 0.125 0.000 2.398 113 V HA 0.429 4.534 4.120 -0.025 0.000 0.286 113 V C -0.392 175.776 176.094 0.123 0.000 1.026 113 V CA -0.649 61.727 62.300 0.126 0.000 0.868 113 V CB 1.662 33.525 31.823 0.067 0.000 0.982 113 V HN 0.569 nan 8.190 nan 0.000 0.443 114 V N 6.162 126.178 119.914 0.169 0.000 2.531 114 V HA 0.505 4.610 4.120 -0.025 0.000 0.301 114 V C -0.263 175.879 176.094 0.080 0.000 1.034 114 V CA -0.469 61.909 62.300 0.130 0.000 0.865 114 V CB 1.991 33.938 31.823 0.206 0.000 0.995 114 V HN 0.682 nan 8.190 nan 0.000 0.424 115 I N 5.613 126.194 120.570 0.019 0.000 2.307 115 I HA 0.405 4.560 4.170 -0.025 0.000 0.289 115 I C 0.738 176.830 176.117 -0.042 0.000 1.021 115 I CA -0.021 61.243 61.300 -0.061 0.000 1.224 115 I CB 0.809 38.653 38.000 -0.260 0.000 1.376 115 I HN 0.791 nan 8.210 nan 0.000 0.470 116 N N 4.968 123.667 118.700 -0.002 0.000 2.065 116 N HA -0.303 4.422 4.740 -0.025 0.000 0.169 116 N C 0.727 176.260 175.510 0.039 0.000 0.608 116 N CA 2.122 55.189 53.050 0.030 0.000 1.363 116 N CB -0.421 38.097 38.487 0.053 0.000 1.390 116 N HN 0.671 nan 8.380 nan 0.000 0.417 117 E N 1.144 121.367 120.200 0.039 0.000 2.511 117 E HA 0.172 4.507 4.350 -0.025 0.000 0.209 117 E C -0.349 176.272 176.600 0.036 0.000 0.986 117 E CA 0.077 56.504 56.400 0.046 0.000 0.974 117 E CB 0.529 30.254 29.700 0.042 0.000 1.030 117 E HN 0.285 nan 8.360 nan 0.000 0.490 118 K N 1.751 122.163 120.400 0.021 0.000 2.211 118 K HA 0.264 4.569 4.320 -0.025 0.000 0.275 118 K C -0.485 176.123 176.600 0.014 0.000 1.024 118 K CA -0.194 56.099 56.287 0.010 0.000 0.887 118 K CB 1.648 34.146 32.500 -0.004 0.000 1.084 118 K HN -0.175 nan 8.250 nan 0.000 0.463 119 T N 2.096 116.656 114.554 0.011 0.000 2.779 119 T HA 0.044 4.379 4.350 -0.025 0.000 0.296 119 T C 1.404 176.097 174.700 -0.012 0.000 0.938 119 T CA -0.382 61.724 62.100 0.009 0.000 1.119 119 T CB 0.617 69.478 68.868 -0.012 0.000 0.891 119 T HN 0.500 nan 8.240 nan 0.000 0.526 120 V N 2.486 122.388 119.914 -0.020 0.000 3.565 120 V HA 0.575 4.680 4.120 -0.025 0.000 0.260 120 V C 0.504 176.527 176.094 -0.119 0.000 1.231 120 V CA 0.203 62.482 62.300 -0.035 0.000 1.100 120 V CB -0.281 31.559 31.823 0.027 0.000 0.807 120 V HN 0.771 nan 8.190 nan 0.000 0.454 121 I N -0.109 120.353 120.570 -0.180 0.000 2.800 121 I HA 0.389 4.544 4.170 -0.025 0.000 0.294 121 I C -1.867 174.172 176.117 -0.131 0.000 1.538 121 I CA -0.410 60.745 61.300 -0.242 0.000 1.010 121 I CB 2.262 39.895 38.000 -0.612 0.000 1.381 121 I HN -0.033 nan 8.210 nan 0.000 0.462 122 Q N 5.904 125.667 119.800 -0.063 0.000 2.506 122 Q HA 0.218 4.544 4.340 -0.025 0.000 0.242 122 Q C -1.506 174.523 176.000 0.048 0.000 1.060 122 Q CA -0.387 55.427 55.803 0.019 0.000 0.826 122 Q CB 1.324 30.061 28.738 -0.000 0.000 1.169 122 Q HN 0.538 nan 8.270 nan 0.000 0.521 123 Y N 2.139 122.410 120.300 -0.047 0.000 2.452 123 Y HA 0.111 4.643 4.550 -0.029 0.000 0.348 123 Y C -0.045 175.887 175.900 0.054 0.000 0.985 123 Y CA -0.068 58.025 58.100 -0.011 0.000 1.214 123 Y CB 0.750 39.213 38.460 0.004 0.000 1.136 123 Y HN 0.256 nan 8.280 nan 0.000 0.523 124 T N 7.517 121.899 114.554 -0.287 0.000 2.817 124 T HA 0.073 4.408 4.350 -0.025 0.000 0.295 124 T C 0.009 174.455 174.700 -0.423 0.000 0.958 124 T CA -0.335 61.611 62.100 -0.255 0.000 1.157 124 T CB 0.007 68.751 68.868 -0.207 0.000 0.898 124 T HN 0.549 nan 8.240 nan 0.000 0.536 125 K N 3.087 123.395 120.400 -0.153 0.000 2.469 125 K HA 0.008 4.313 4.320 -0.025 0.000 0.274 125 K C 1.189 177.757 176.600 -0.053 0.000 0.983 125 K CA 0.183 56.464 56.287 -0.011 0.000 0.974 125 K CB 0.515 33.016 32.500 0.002 0.000 0.913 125 K HN 0.676 nan 8.250 nan 0.000 0.493 126 Q N 0.893 120.737 119.800 0.073 0.000 2.316 126 Q HA 0.230 4.556 4.340 -0.025 0.000 0.235 126 Q C 0.025 176.085 176.000 0.099 0.000 0.863 126 Q CA 0.360 56.200 55.803 0.061 0.000 0.939 126 Q CB 0.756 29.562 28.738 0.112 0.000 1.108 126 Q HN 0.503 nan 8.270 nan 0.000 0.522 127 I N 0.439 121.102 120.570 0.154 0.000 2.569 127 I HA 0.288 4.443 4.170 -0.025 0.000 0.290 127 I C -0.639 175.561 176.117 0.138 0.000 1.088 127 I CA -0.552 60.830 61.300 0.135 0.000 1.047 127 I CB 2.428 40.523 38.000 0.157 0.000 1.237 127 I HN -0.125 nan 8.210 nan 0.000 0.421 128 S N 2.605 118.358 115.700 0.088 0.000 2.718 128 S HA 0.975 5.431 4.470 -0.025 0.000 0.300 128 S C 0.071 174.719 174.600 0.080 0.000 1.117 128 S CA -0.320 57.919 58.200 0.064 0.000 1.002 128 S CB 2.071 65.287 63.200 0.027 0.000 1.092 128 S HN 1.085 nan 8.310 nan 0.000 0.542 129 G N -0.121 108.721 108.800 0.070 0.000 2.347 129 G HA2 0.189 4.134 3.960 -0.025 0.000 0.477 129 G HA3 0.189 4.134 3.960 -0.025 0.000 0.477 129 G C -1.916 173.042 174.900 0.097 0.000 1.349 129 G CA -1.074 44.072 45.100 0.078 0.000 1.000 129 G HN 0.591 nan 8.290 nan 0.000 0.605 130 L N 0.643 121.917 121.223 0.085 0.000 2.397 130 L HA 0.635 4.960 4.340 -0.025 0.000 0.271 130 L C 1.089 178.021 176.870 0.104 0.000 1.148 130 L CA 0.178 55.071 54.840 0.088 0.000 0.825 130 L CB 1.171 43.269 42.059 0.064 0.000 1.117 130 L HN 0.643 nan 8.230 nan 0.000 0.456 131 T N 2.782 117.403 114.554 0.111 0.000 2.743 131 T HA 0.251 4.586 4.350 -0.025 0.000 0.293 131 T C 0.879 175.618 174.700 0.066 0.000 0.945 131 T CA 0.193 62.354 62.100 0.103 0.000 1.030 131 T CB 0.723 69.652 68.868 0.101 0.000 0.912 131 T HN 0.783 nan 8.240 nan 0.000 0.483 132 S N 1.366 117.106 115.700 0.067 0.000 2.540 132 S HA 0.300 4.755 4.470 -0.025 0.000 0.222 132 S C 0.688 175.292 174.600 0.008 0.000 1.008 132 S CA -0.363 57.857 58.200 0.034 0.000 0.939 132 S CB 0.237 63.457 63.200 0.033 0.000 0.865 132 S HN 0.691 nan 8.310 nan 0.000 0.499 133 S N 0.382 116.114 115.700 0.052 0.000 2.596 133 S HA 0.802 5.258 4.470 -0.025 0.000 0.270 133 S C -1.328 173.381 174.600 0.181 0.000 1.155 133 S CA -1.007 57.216 58.200 0.038 0.000 0.827 133 S CB 1.243 64.433 63.200 -0.017 0.000 1.130 133 S HN 0.287 nan 8.310 nan 0.000 0.467 134 L N 1.400 122.713 121.223 0.149 0.000 2.350 134 L HA 0.918 5.243 4.340 -0.025 0.000 0.260 134 L C -0.395 176.686 176.870 0.352 0.000 1.015 134 L CA -0.764 54.245 54.840 0.282 0.000 0.821 134 L CB 2.410 44.570 42.059 0.168 0.000 1.370 134 L HN 1.070 nan 8.230 nan 0.000 0.416 135 S N -0.033 115.937 115.700 0.450 0.000 2.579 135 S HA 0.687 5.142 4.470 -0.025 0.000 0.272 135 S C -1.817 173.016 174.600 0.390 0.000 1.141 135 S CA -0.676 57.764 58.200 0.401 0.000 0.843 135 S CB 2.215 65.694 63.200 0.465 0.000 1.122 135 S HN 0.564 nan 8.310 nan 0.000 0.468 136 Y N 2.003 122.423 120.300 0.200 0.000 2.331 136 Y HA 0.618 5.156 4.550 -0.021 0.000 0.326 136 Y C -1.820 174.164 175.900 0.141 0.000 1.020 136 Y CA -1.280 56.912 58.100 0.153 0.000 1.136 136 Y CB 1.225 39.796 38.460 0.184 0.000 1.157 136 Y HN 0.831 nan 8.280 nan 0.000 0.444 137 N N 4.756 123.404 118.700 -0.087 0.000 2.342 137 N HA 0.864 5.589 4.740 -0.025 0.000 0.293 137 N C -1.284 174.063 175.510 -0.271 0.000 1.026 137 N CA -0.203 52.729 53.050 -0.195 0.000 0.857 137 N CB 2.035 40.545 38.487 0.038 0.000 1.256 137 N HN 0.873 nan 8.380 nan 0.000 0.484 138 A N 0.425 123.046 122.820 -0.332 0.000 2.489 138 A HA 0.625 4.931 4.320 -0.025 0.000 0.293 138 A C -0.794 176.691 177.584 -0.165 0.000 1.004 138 A CA -0.749 51.165 52.037 -0.206 0.000 0.626 138 A CB 0.658 19.552 19.000 -0.175 0.000 1.345 138 A HN 0.570 nan 8.150 nan 0.000 0.447 139 T N -2.353 112.150 114.554 -0.085 0.000 2.916 139 T HA 0.612 4.947 4.350 -0.025 0.000 0.292 139 T C 0.857 175.542 174.700 -0.026 0.000 1.064 139 T CA 0.361 62.429 62.100 -0.053 0.000 1.011 139 T CB 1.711 70.557 68.868 -0.036 0.000 1.152 139 T HN 0.941 nan 8.240 nan 0.000 0.510 140 E N 0.265 120.458 120.200 -0.012 0.000 2.108 140 E HA -0.304 4.032 4.350 -0.025 0.000 0.203 140 E C 1.561 178.159 176.600 -0.002 0.000 1.022 140 E CA 1.974 58.376 56.400 0.003 0.000 0.823 140 E CB -0.050 29.652 29.700 0.004 0.000 0.744 140 E HN 0.721 nan 8.360 nan 0.000 0.456 141 E N -0.977 119.216 120.200 -0.011 0.000 2.230 141 E HA -0.060 4.275 4.350 -0.025 0.000 0.192 141 E C 1.933 178.518 176.600 -0.025 0.000 0.987 141 E CA 1.477 57.867 56.400 -0.015 0.000 0.841 141 E CB 0.120 29.812 29.700 -0.015 0.000 0.783 141 E HN 0.486 nan 8.360 nan 0.000 0.481 142 T N -3.122 111.415 114.554 -0.029 0.000 3.051 142 T HA 0.146 4.481 4.350 -0.025 0.000 0.255 142 T C 1.264 175.929 174.700 -0.057 0.000 1.085 142 T CA 0.084 62.159 62.100 -0.041 0.000 1.109 142 T CB 0.029 68.874 68.868 -0.039 0.000 0.921 142 T HN -0.039 nan 8.240 nan 0.000 0.488 143 S N 1.056 116.731 115.700 -0.042 0.000 2.572 143 S HA 0.321 4.776 4.470 -0.025 0.000 0.279 143 S C 1.252 175.789 174.600 -0.105 0.000 1.341 143 S CA -0.511 57.662 58.200 -0.046 0.000 1.043 143 S CB 0.091 63.328 63.200 0.062 0.000 0.887 143 S HN 0.523 nan 8.310 nan 0.000 0.516 144 I N 0.531 120.945 120.570 -0.260 0.000 3.968 144 I HA 0.410 4.565 4.170 -0.025 0.000 0.328 144 I C -0.502 175.490 176.117 -0.209 0.000 1.290 144 I CA -0.233 60.856 61.300 -0.351 0.000 1.163 144 I CB 0.081 37.704 38.000 -0.629 0.000 1.024 144 I HN 0.261 nan 8.210 nan 0.000 0.413 145 F N 1.848 121.728 119.950 -0.116 0.000 2.525 145 F HA 0.550 5.062 4.527 -0.025 0.000 0.346 145 F C 1.114 176.906 175.800 -0.013 0.000 1.072 145 F CA -2.090 55.834 58.000 -0.127 0.000 1.033 145 F CB 0.944 39.800 39.000 -0.240 0.000 1.324 145 F HN -0.051 nan 8.300 nan 0.000 0.491 146 S N -1.270 114.537 115.700 0.178 0.000 2.600 146 S HA 0.131 4.587 4.470 -0.025 0.000 0.265 146 S C 1.243 175.975 174.600 0.219 0.000 1.325 146 S CA 0.096 58.371 58.200 0.126 0.000 1.002 146 S CB 0.688 63.914 63.200 0.044 0.000 0.921 146 S HN 0.788 nan 8.310 nan 0.000 0.554 147 T N -1.176 113.483 114.554 0.176 0.000 2.737 147 T HA -0.086 4.249 4.350 -0.025 0.000 0.269 147 T C 0.582 175.450 174.700 0.280 0.000 1.040 147 T CA 1.142 63.364 62.100 0.203 0.000 1.142 147 T CB -0.626 68.311 68.868 0.115 0.000 0.861 147 T HN 0.479 nan 8.240 nan 0.000 0.456 148 V N 1.339 121.370 119.914 0.196 0.000 2.540 148 V HA 0.591 4.697 4.120 -0.025 0.000 0.302 148 V C -0.489 175.651 176.094 0.077 0.000 1.035 148 V CA -1.048 61.360 62.300 0.180 0.000 0.873 148 V CB 2.077 33.967 31.823 0.113 0.000 0.992 148 V HN 0.219 nan 8.190 nan 0.000 0.428 149 V N 4.003 123.943 119.914 0.044 0.000 2.417 149 V HA 0.394 4.499 4.120 -0.025 0.000 0.291 149 V C 0.059 176.198 176.094 0.074 0.000 1.024 149 V CA -0.515 61.734 62.300 -0.085 0.000 0.861 149 V CB 1.733 33.321 31.823 -0.393 0.000 0.985 149 V HN 0.949 nan 8.190 nan 0.000 0.436 150 E N 3.419 123.674 120.200 0.092 0.000 2.227 150 E HA 0.661 4.997 4.350 -0.025 0.000 0.282 150 E C -0.472 176.238 176.600 0.183 0.000 1.015 150 E CA -0.487 55.988 56.400 0.125 0.000 0.823 150 E CB 1.392 31.131 29.700 0.065 0.000 1.081 150 E HN 0.819 nan 8.360 nan 0.000 0.396 151 A N 3.946 126.831 122.820 0.109 0.000 2.318 151 A HA 0.530 4.836 4.320 -0.025 0.000 0.324 151 A C -1.058 176.553 177.584 0.046 0.000 1.170 151 A CA -0.648 51.353 52.037 -0.059 0.000 0.810 151 A CB 1.357 20.178 19.000 -0.297 0.000 1.198 151 A HN 0.418 nan 8.150 nan 0.000 0.484 152 V N 2.519 122.438 119.914 0.008 0.000 2.448 152 V HA 0.642 4.747 4.120 -0.025 0.000 0.295 152 V C 0.333 176.300 176.094 -0.211 0.000 1.025 152 V CA -0.213 62.038 62.300 -0.081 0.000 0.859 152 V CB 1.806 33.617 31.823 -0.021 0.000 0.988 152 V HN 1.067 nan 8.190 nan 0.000 0.431 153 T N 1.447 115.860 114.554 -0.235 0.000 2.855 153 T HA 0.724 5.059 4.350 -0.025 0.000 0.281 153 T C -1.119 173.372 174.700 -0.348 0.000 1.007 153 T CA -0.565 61.425 62.100 -0.183 0.000 1.009 153 T CB 1.225 70.089 68.868 -0.005 0.000 0.983 153 T HN 0.368 nan 8.240 nan 0.000 0.455 154 Y N 1.853 122.147 120.300 -0.010 0.000 2.376 154 Y HA 0.525 5.075 4.550 -0.000 0.000 0.326 154 Y C 0.991 176.896 175.900 0.008 0.000 0.970 154 Y CA -0.781 57.318 58.100 -0.002 0.000 1.248 154 Y CB 1.625 40.077 38.460 -0.014 0.000 1.117 154 Y HN 1.032 nan 8.280 nan 0.000 0.476 155 T N -1.779 112.848 114.554 0.123 0.000 2.926 155 T HA 0.650 4.986 4.350 -0.025 0.000 0.289 155 T C 0.843 175.593 174.700 0.083 0.000 1.054 155 T CA -0.523 61.633 62.100 0.093 0.000 1.015 155 T CB 1.670 70.577 68.868 0.065 0.000 1.167 155 T HN 1.064 nan 8.240 nan 0.000 0.526 156 G N 0.146 108.988 108.800 0.071 0.000 2.160 156 G HA2 -0.223 3.723 3.960 -0.025 0.000 0.251 156 G HA3 -0.223 3.723 3.960 -0.025 0.000 0.251 156 G C 0.676 175.615 174.900 0.065 0.000 1.008 156 G CA 0.486 45.622 45.100 0.060 0.000 0.724 156 G HN 0.810 nan 8.290 nan 0.000 0.514 157 L N -0.511 120.759 121.223 0.078 0.000 2.072 157 L HA 0.222 4.547 4.340 -0.025 0.000 0.205 157 L C 2.456 179.366 176.870 0.067 0.000 1.079 157 L CA 1.155 56.042 54.840 0.078 0.000 0.752 157 L CB -0.896 41.219 42.059 0.094 0.000 0.906 157 L HN 0.539 nan 8.230 nan 0.000 0.436 158 A N 0.000 122.860 122.820 0.067 0.000 2.254 158 A HA 0.000 4.305 4.320 -0.025 0.000 0.244 158 A CA 0.000 52.072 52.037 0.058 0.000 0.836 158 A CB 0.000 19.035 19.000 0.059 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486