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 1fnt_1_Z DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQG GIIVAVDSRA TAGNWVASQT VKRVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTRKEGP TIYYVDSDGT RLKGDIFCVG SGQTFAYGVL DSNYKWDLSV DATA SEQUENCE EDALYLGKRS ILAAAHRDAY SGGSVNLYHV TEDGWIYHGN HDVGELFWKV DATA SEQUENCE KEEEGSFNNV IG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.753 174.700 0.089 0.000 1.109 1 T CA 0.000 62.150 62.100 0.084 0.000 1.349 1 T CB 0.000 68.905 68.868 0.062 0.000 0.612 2 T N 2.314 116.914 114.554 0.076 0.000 2.985 2 T HA 0.664 5.014 4.350 -0.001 0.000 0.315 2 T C -0.089 174.646 174.700 0.059 0.000 1.001 2 T CA -0.783 61.362 62.100 0.075 0.000 1.016 2 T CB 1.178 70.097 68.868 0.084 0.000 0.993 2 T HN 0.891 nan 8.240 nan 0.000 0.454 3 T N 2.212 116.800 114.554 0.056 0.000 2.924 3 T HA 0.896 5.246 4.350 -0.001 0.000 0.291 3 T C -0.860 173.873 174.700 0.056 0.000 1.045 3 T CA -0.888 61.246 62.100 0.057 0.000 1.015 3 T CB 1.713 70.613 68.868 0.054 0.000 1.103 3 T HN 0.592 nan 8.240 nan 0.000 0.496 4 L N -0.900 120.368 121.223 0.075 0.000 2.794 4 L HA 0.944 5.284 4.340 -0.001 0.000 0.261 4 L C -1.879 175.085 176.870 0.157 0.000 0.989 4 L CA -1.028 53.870 54.840 0.098 0.000 0.900 4 L CB 0.981 43.061 42.059 0.034 0.000 1.473 4 L HN 1.327 nan 8.230 nan 0.000 0.414 5 A N 1.942 124.901 122.820 0.233 0.000 2.589 5 A HA 0.934 5.254 4.320 -0.001 0.000 0.296 5 A C -1.547 176.257 177.584 0.366 0.000 1.062 5 A CA -0.251 51.927 52.037 0.234 0.000 0.686 5 A CB 1.693 20.806 19.000 0.189 0.000 1.282 5 A HN 1.580 nan 8.150 nan 0.000 0.404 6 F N -0.757 119.286 119.950 0.154 0.000 2.668 6 F HA 0.848 5.375 4.527 -0.001 0.000 0.309 6 F C -0.746 175.215 175.800 0.268 0.000 1.117 6 F CA -0.893 57.213 58.000 0.176 0.000 0.951 6 F CB 1.347 40.444 39.000 0.163 0.000 1.323 6 F HN 0.675 nan 8.300 nan 0.000 0.451 7 R N 1.841 122.629 120.500 0.480 0.000 2.486 7 R HA 0.785 5.125 4.340 -0.001 0.000 0.286 7 R C -1.455 175.249 176.300 0.674 0.000 0.999 7 R CA -0.515 55.849 56.100 0.440 0.000 0.993 7 R CB 1.415 31.948 30.300 0.388 0.000 1.084 7 R HN 0.775 nan 8.270 nan 0.000 0.487 8 F N -0.865 119.030 119.950 -0.091 0.000 2.926 8 F HA 0.159 4.686 4.527 -0.001 0.000 0.321 8 F C 0.644 175.626 175.800 -1.363 0.000 1.168 8 F CA -1.027 56.591 58.000 -0.636 0.000 0.890 8 F CB 0.793 39.623 39.000 -0.283 0.000 1.357 8 F HN 0.432 nan 8.300 nan 0.000 0.468 9 Q N 1.064 119.631 119.800 -2.056 0.000 2.224 9 Q HA -0.153 4.187 4.340 -0.001 0.000 0.213 9 Q C 1.415 176.799 176.000 -1.026 0.000 0.998 9 Q CA 2.831 57.726 55.803 -1.513 0.000 0.895 9 Q CB -0.811 27.415 28.738 -0.853 0.000 0.926 9 Q HN 1.093 nan 8.270 nan 0.000 0.417 10 G N -1.497 106.322 108.800 -1.636 0.000 2.986 10 G HA2 0.406 4.365 3.960 -0.001 0.000 0.213 10 G HA3 0.406 4.365 3.960 -0.001 0.000 0.213 10 G C 0.614 175.094 174.900 -0.700 0.000 1.156 10 G CA 0.571 45.052 45.100 -1.031 0.000 0.763 10 G HN 0.763 nan 8.290 nan 0.000 0.547 11 G N -0.308 107.895 108.800 -0.995 0.000 2.113 11 G HA2 0.023 3.983 3.960 -0.001 0.000 0.082 11 G HA3 0.023 3.983 3.960 -0.001 0.000 0.082 11 G C -1.106 173.760 174.900 -0.056 0.000 1.155 11 G CA -0.430 44.494 45.100 -0.294 0.000 1.241 11 G HN 0.329 nan 8.290 nan 0.000 0.453 12 I N 1.097 121.802 120.570 0.224 0.000 2.689 12 I HA 0.593 4.762 4.170 -0.001 0.000 0.299 12 I C -0.879 175.353 176.117 0.191 0.000 1.059 12 I CA -1.004 60.412 61.300 0.193 0.000 1.055 12 I CB 2.117 40.197 38.000 0.133 0.000 1.243 12 I HN 0.267 nan 8.210 nan 0.000 0.425 13 I N 5.277 125.737 120.570 -0.183 0.000 2.498 13 I HA 0.464 4.633 4.170 -0.001 0.000 0.290 13 I C -0.473 175.526 176.117 -0.196 0.000 1.032 13 I CA -0.700 60.409 61.300 -0.318 0.000 1.073 13 I CB 2.000 39.439 38.000 -0.935 0.000 1.251 13 I HN 0.119 nan 8.210 nan 0.000 0.426 14 V N 4.927 124.829 119.914 -0.019 0.000 2.588 14 V HA 0.873 4.992 4.120 -0.001 0.000 0.304 14 V C -0.090 176.062 176.094 0.097 0.000 1.042 14 V CA -0.626 61.704 62.300 0.050 0.000 0.877 14 V CB 1.880 33.731 31.823 0.047 0.000 0.996 14 V HN 0.873 nan 8.190 nan 0.000 0.425 15 A N 4.185 127.061 122.820 0.094 0.000 2.422 15 A HA 0.976 5.296 4.320 -0.001 0.000 0.302 15 A C -0.863 176.771 177.584 0.084 0.000 1.041 15 A CA -0.527 51.563 52.037 0.090 0.000 0.708 15 A CB 2.032 21.068 19.000 0.060 0.000 1.257 15 A HN 1.535 nan 8.150 nan 0.000 0.414 16 V N -0.314 119.654 119.914 0.090 0.000 3.160 16 V HA 0.837 4.957 4.120 -0.001 0.000 0.310 16 V C -0.538 175.597 176.094 0.068 0.000 1.181 16 V CA -0.660 61.686 62.300 0.076 0.000 1.047 16 V CB 1.873 33.745 31.823 0.081 0.000 1.068 16 V HN 0.978 nan 8.190 nan 0.000 0.441 17 D N 1.113 121.547 120.400 0.057 0.000 2.509 17 D HA 0.546 5.186 4.640 -0.001 0.000 0.275 17 D C 0.506 176.835 176.300 0.048 0.000 1.189 17 D CA 0.211 54.239 54.000 0.048 0.000 1.098 17 D CB 1.297 42.120 40.800 0.040 0.000 1.177 17 D HN 1.345 nan 8.370 nan 0.000 0.599 18 S N -2.661 113.059 115.700 0.034 0.000 2.967 18 S HA 0.112 4.581 4.470 -0.001 0.000 0.236 18 S C -0.033 174.571 174.600 0.006 0.000 0.804 18 S CA -0.764 57.452 58.200 0.027 0.000 1.223 18 S CB -0.322 62.899 63.200 0.034 0.000 1.268 18 S HN 0.526 nan 8.310 nan 0.000 0.573 19 R N 1.939 122.443 120.500 0.005 0.000 2.198 19 R HA 0.753 5.093 4.340 -0.001 0.000 0.339 19 R C -0.023 176.274 176.300 -0.004 0.000 1.020 19 R CA -0.005 56.087 56.100 -0.014 0.000 0.864 19 R CB 0.646 30.936 30.300 -0.018 0.000 1.105 19 R HN 0.434 nan 8.270 nan 0.000 0.463 20 A N 2.836 125.638 122.820 -0.030 0.000 2.293 20 A HA 0.523 4.842 4.320 -0.001 0.000 0.302 20 A C -0.429 177.128 177.584 -0.044 0.000 1.119 20 A CA -0.338 51.687 52.037 -0.020 0.000 0.823 20 A CB 1.607 20.592 19.000 -0.026 0.000 1.097 20 A HN 0.666 nan 8.150 nan 0.000 0.491 21 T N -0.191 114.364 114.554 0.001 0.000 3.295 21 T HA 0.538 4.888 4.350 -0.001 0.000 0.331 21 T C -1.079 173.668 174.700 0.078 0.000 1.142 21 T CA 0.295 62.404 62.100 0.016 0.000 1.078 21 T CB 0.687 69.630 68.868 0.126 0.000 1.150 21 T HN 1.684 nan 8.240 nan 0.000 0.465 22 A N 3.629 126.522 122.820 0.122 0.000 2.412 22 A HA 0.767 5.087 4.320 -0.001 0.000 0.334 22 A C 1.363 179.109 177.584 0.270 0.000 1.419 22 A CA 0.546 52.711 52.037 0.214 0.000 0.930 22 A CB -0.632 18.553 19.000 0.309 0.000 1.149 22 A HN 2.149 nan 8.150 nan 0.000 0.515 23 G N 2.708 111.620 108.800 0.187 0.000 2.557 23 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.292 23 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.292 23 G C 0.895 175.955 174.900 0.267 0.000 1.162 23 G CA 0.712 45.925 45.100 0.188 0.000 0.964 23 G HN 0.645 nan 8.290 nan 0.000 0.541 24 N N 0.003 118.854 118.700 0.253 0.000 2.388 24 N HA 0.130 4.870 4.740 -0.001 0.000 0.176 24 N C 0.761 176.409 175.510 0.230 0.000 1.062 24 N CA 0.840 54.025 53.050 0.225 0.000 0.895 24 N CB 0.017 38.602 38.487 0.164 0.000 1.018 24 N HN 0.649 nan 8.380 nan 0.000 0.456 25 W N 2.120 123.456 121.300 0.059 0.000 2.316 25 W HA 0.429 5.088 4.660 -0.001 0.000 0.321 25 W C -1.000 175.547 176.519 0.047 0.000 1.203 25 W CA -0.537 56.831 57.345 0.038 0.000 1.214 25 W CB 0.396 29.874 29.460 0.030 0.000 1.169 25 W HN -0.408 nan 8.180 nan 0.000 0.561 26 V N 7.301 126.853 119.914 -0.602 0.000 2.389 26 V HA 0.138 4.257 4.120 -0.001 0.000 0.264 26 V C 1.300 176.590 176.094 -1.340 0.000 1.049 26 V CA 0.542 62.415 62.300 -0.711 0.000 0.932 26 V CB 0.079 31.652 31.823 -0.416 0.000 1.011 26 V HN 0.813 nan 8.190 nan 0.000 0.475 27 A N 4.151 126.412 122.820 -0.931 0.000 1.930 27 A HA 0.193 4.512 4.320 -0.001 0.000 0.215 27 A C 1.154 178.533 177.584 -0.341 0.000 1.176 27 A CA 1.215 52.876 52.037 -0.627 0.000 0.632 27 A CB 0.133 19.047 19.000 -0.144 0.000 0.819 27 A HN 0.755 nan 8.150 nan 0.000 0.445 28 S N -2.567 112.982 115.700 -0.252 0.000 2.552 28 S HA 0.438 4.907 4.470 -0.001 0.000 0.272 28 S C -0.840 173.693 174.600 -0.112 0.000 1.150 28 S CA -0.545 57.569 58.200 -0.143 0.000 0.849 28 S CB 1.103 64.262 63.200 -0.068 0.000 1.113 28 S HN 0.290 nan 8.310 nan 0.000 0.458 29 Q N 1.124 120.878 119.800 -0.076 0.000 2.164 29 Q HA 0.131 4.470 4.340 -0.001 0.000 0.226 29 Q C 0.199 176.189 176.000 -0.017 0.000 0.813 29 Q CA 0.161 55.935 55.803 -0.049 0.000 0.978 29 Q CB 1.148 29.856 28.738 -0.050 0.000 1.149 29 Q HN 0.782 nan 8.270 nan 0.000 0.489 30 T N -1.683 112.863 114.554 -0.014 0.000 3.243 30 T HA 0.447 4.797 4.350 -0.001 0.000 0.245 30 T C -0.074 174.631 174.700 0.009 0.000 1.263 30 T CA -0.300 61.803 62.100 0.005 0.000 1.228 30 T CB -0.195 68.677 68.868 0.006 0.000 1.097 30 T HN -0.201 nan 8.240 nan 0.000 0.628 31 V N 1.923 121.844 119.914 0.012 0.000 2.435 31 V HA 0.502 4.622 4.120 -0.001 0.000 0.290 31 V C -0.191 175.917 176.094 0.023 0.000 1.030 31 V CA -1.059 61.249 62.300 0.013 0.000 0.881 31 V CB 1.514 33.342 31.823 0.008 0.000 0.983 31 V HN 0.398 nan 8.190 nan 0.000 0.445 32 K N 4.336 124.743 120.400 0.013 0.000 2.284 32 K HA 0.417 4.736 4.320 -0.001 0.000 0.287 32 K C 0.700 177.300 176.600 -0.001 0.000 1.081 32 K CA 0.075 56.367 56.287 0.008 0.000 0.910 32 K CB 0.470 32.961 32.500 -0.014 0.000 1.088 32 K HN 0.426 nan 8.250 nan 0.000 0.478 33 R N 1.231 121.738 120.500 0.010 0.000 2.432 33 R HA 0.180 4.519 4.340 -0.001 0.000 0.260 33 R C -0.401 175.878 176.300 -0.035 0.000 0.935 33 R CA -0.071 56.028 56.100 -0.001 0.000 1.080 33 R CB 0.652 30.963 30.300 0.020 0.000 1.155 33 R HN 0.166 nan 8.270 nan 0.000 0.531 34 V N 2.401 122.273 119.914 -0.070 0.000 2.334 34 V HA 0.277 4.396 4.120 -0.001 0.000 0.281 34 V C -0.260 175.676 176.094 -0.264 0.000 1.016 34 V CA -0.801 61.380 62.300 -0.200 0.000 0.832 34 V CB 1.526 33.169 31.823 -0.299 0.000 0.999 34 V HN 0.030 nan 8.190 nan 0.000 0.439 35 I N 4.098 124.530 120.570 -0.229 0.000 2.301 35 I HA 0.217 4.386 4.170 -0.001 0.000 0.292 35 I C 0.875 176.827 176.117 -0.275 0.000 1.046 35 I CA 0.161 61.346 61.300 -0.192 0.000 1.282 35 I CB 0.827 38.769 38.000 -0.098 0.000 1.409 35 I HN 0.599 nan 8.210 nan 0.000 0.484 36 E N 6.576 126.596 120.200 -0.301 0.000 1.999 36 E HA 0.095 4.444 4.350 -0.001 0.000 0.296 36 E C 1.268 177.841 176.600 -0.045 0.000 1.187 36 E CA 0.006 56.224 56.400 -0.304 0.000 1.229 36 E CB 0.033 29.609 29.700 -0.207 0.000 1.131 36 E HN 0.599 nan 8.360 nan 0.000 0.478 37 I N 1.821 122.366 120.570 -0.041 0.000 2.113 37 I HA -0.377 3.793 4.170 -0.001 0.000 0.242 37 I C 0.841 177.012 176.117 0.089 0.000 1.057 37 I CA 1.502 62.817 61.300 0.025 0.000 1.314 37 I CB -0.374 37.645 38.000 0.032 0.000 1.022 37 I HN 0.535 nan 8.210 nan 0.000 0.408 38 N N -3.199 115.614 118.700 0.189 0.000 3.127 38 N HA 0.187 4.926 4.740 -0.001 0.000 0.239 38 N C -2.481 173.266 175.510 0.394 0.000 1.407 38 N CA -1.294 51.897 53.050 0.234 0.000 0.891 38 N CB 0.880 39.473 38.487 0.175 0.000 1.447 38 N HN -0.393 nan 8.380 nan 0.000 0.507 39 P HA -0.156 nan 4.420 nan 0.000 0.221 39 P C 0.032 177.052 177.300 -0.467 0.000 1.153 39 P CA 1.740 64.690 63.100 -0.250 0.000 0.858 39 P CB -0.076 31.471 31.700 -0.255 0.000 0.783 40 F N -2.951 117.054 119.950 0.091 0.000 2.678 40 F HA 0.263 4.790 4.527 -0.001 0.000 0.305 40 F C 1.096 177.056 175.800 0.267 0.000 1.090 40 F CA 0.051 58.138 58.000 0.144 0.000 1.272 40 F CB 0.200 39.238 39.000 0.062 0.000 1.060 40 F HN -0.222 nan 8.300 nan 0.000 0.576 41 L N 0.563 122.050 121.223 0.441 0.000 2.350 41 L HA 0.665 5.005 4.340 -0.001 0.000 0.260 41 L C -0.983 175.932 176.870 0.076 0.000 1.015 41 L CA -0.898 54.090 54.840 0.247 0.000 0.821 41 L CB 2.956 45.117 42.059 0.171 0.000 1.370 41 L HN -0.226 nan 8.230 nan 0.000 0.416 42 L N 0.481 121.684 121.223 -0.033 0.000 2.445 42 L HA 0.790 5.130 4.340 -0.001 0.000 0.262 42 L C -0.370 176.430 176.870 -0.115 0.000 0.974 42 L CA -0.539 54.180 54.840 -0.200 0.000 0.822 42 L CB 2.406 44.243 42.059 -0.369 0.000 1.339 42 L HN 0.684 nan 8.230 nan 0.000 0.409 43 G N 0.053 108.770 108.800 -0.140 0.000 2.566 43 G HA2 0.624 4.583 3.960 -0.001 0.000 0.311 43 G HA3 0.624 4.583 3.960 -0.001 0.000 0.311 43 G C -0.286 174.554 174.900 -0.099 0.000 1.322 43 G CA -0.298 44.754 45.100 -0.080 0.000 0.969 43 G HN 0.552 nan 8.290 nan 0.000 0.490 44 T N -0.845 113.671 114.554 -0.063 0.000 2.833 44 T HA 0.650 5.000 4.350 -0.001 0.000 0.312 44 T C 0.415 175.094 174.700 -0.034 0.000 1.085 44 T CA -0.545 61.528 62.100 -0.046 0.000 0.955 44 T CB 1.135 69.998 68.868 -0.007 0.000 1.353 44 T HN 0.653 nan 8.240 nan 0.000 0.544 45 M N 0.822 120.414 119.600 -0.013 0.000 2.197 45 M HA 0.564 5.044 4.480 -0.001 0.000 0.226 45 M C -1.130 175.176 176.300 0.010 0.000 0.970 45 M CA -0.611 54.687 55.300 -0.004 0.000 1.036 45 M CB 0.690 33.288 32.600 -0.003 0.000 2.437 45 M HN 0.985 nan 8.290 nan 0.000 0.432 46 A N 2.613 125.436 122.820 0.006 0.000 2.869 46 A HA 1.020 5.340 4.320 -0.001 0.000 0.244 46 A C 0.991 178.582 177.584 0.013 0.000 1.374 46 A CA 0.208 52.257 52.037 0.019 0.000 0.913 46 A CB -0.080 18.938 19.000 0.029 0.000 1.589 46 A HN 1.484 nan 8.150 nan 0.000 0.485 47 G N -0.920 107.890 108.800 0.017 0.000 2.815 47 G HA2 0.168 4.127 3.960 -0.001 0.000 0.326 47 G HA3 0.168 4.127 3.960 -0.001 0.000 0.326 47 G C 0.841 175.750 174.900 0.015 0.000 1.191 47 G CA 0.825 45.933 45.100 0.014 0.000 0.965 47 G HN 2.390 nan 8.290 nan 0.000 0.564 48 G N -1.765 107.047 108.800 0.019 0.000 2.738 48 G HA2 0.704 4.663 3.960 -0.001 0.000 0.281 48 G HA3 0.704 4.663 3.960 -0.001 0.000 0.281 48 G C 0.735 175.654 174.900 0.031 0.000 1.527 48 G CA 1.313 46.427 45.100 0.023 0.000 1.132 48 G HN 1.876 nan 8.290 nan 0.000 0.569 49 A N 2.553 125.389 122.820 0.028 0.000 1.771 49 A HA -0.240 4.079 4.320 -0.001 0.000 0.290 49 A C 2.880 180.488 177.584 0.040 0.000 3.024 49 A CA 3.723 55.778 52.037 0.029 0.000 0.911 49 A CB -1.213 17.802 19.000 0.025 0.000 0.802 49 A HN 1.997 nan 8.150 nan 0.000 0.514 50 A N -1.361 121.485 122.820 0.043 0.000 1.903 50 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 50 A C 1.745 179.381 177.584 0.085 0.000 1.191 50 A CA 2.469 54.541 52.037 0.057 0.000 0.638 50 A CB -0.928 18.099 19.000 0.045 0.000 0.823 50 A HN 0.654 nan 8.150 nan 0.000 0.451 51 D N -0.345 120.107 120.400 0.087 0.000 2.097 51 D HA -0.132 4.507 4.640 -0.001 0.000 0.195 51 D C 2.157 178.589 176.300 0.220 0.000 0.989 51 D CA 1.635 55.734 54.000 0.165 0.000 0.827 51 D CB -0.826 40.047 40.800 0.122 0.000 0.966 51 D HN 0.531 nan 8.370 nan 0.000 0.456 52 C N 0.523 119.901 119.300 0.129 0.000 2.442 52 C HA -0.112 4.347 4.460 -0.001 0.000 0.279 52 C C 2.699 177.763 174.990 0.123 0.000 1.237 52 C CA 0.457 59.544 59.018 0.114 0.000 1.722 52 C CB -1.148 26.622 27.740 0.050 0.000 2.056 52 C HN 0.405 nan 8.230 nan 0.000 0.469 53 Q N 0.032 119.876 119.800 0.074 0.000 2.029 53 Q HA -0.280 4.059 4.340 -0.001 0.000 0.209 53 Q C 2.052 178.073 176.000 0.036 0.000 0.999 53 Q CA 2.297 58.120 55.803 0.034 0.000 0.857 53 Q CB -0.414 28.329 28.738 0.008 0.000 0.926 53 Q HN 0.725 nan 8.270 nan 0.000 0.415 54 F N -0.731 119.146 119.950 -0.122 0.000 2.026 54 F HA -0.262 4.264 4.527 -0.001 0.000 0.296 54 F C 1.708 177.350 175.800 -0.262 0.000 1.133 54 F CA 1.852 59.682 58.000 -0.282 0.000 1.188 54 F CB -0.382 38.296 39.000 -0.536 0.000 0.968 54 F HN 0.228 nan 8.300 nan 0.000 0.476 55 W N 0.820 122.418 121.300 0.497 0.000 2.342 55 W HA -0.167 4.493 4.660 -0.001 0.000 0.297 55 W C 2.387 179.133 176.519 0.378 0.000 1.213 55 W CA 1.336 58.927 57.345 0.411 0.000 1.251 55 W CB -0.477 29.058 29.460 0.124 0.000 1.136 55 W HN 0.097 nan 8.180 nan 0.000 0.526 56 E N -0.753 119.685 120.200 0.397 0.000 2.268 56 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 56 E C 1.883 178.572 176.600 0.148 0.000 0.995 56 E CA 1.487 58.028 56.400 0.235 0.000 0.836 56 E CB -0.131 29.642 29.700 0.121 0.000 0.763 56 E HN 0.229 nan 8.360 nan 0.000 0.491 57 T N -0.125 114.489 114.554 0.100 0.000 2.937 57 T HA -0.121 4.228 4.350 -0.001 0.000 0.260 57 T C 1.161 175.881 174.700 0.032 0.000 1.051 57 T CA 0.605 62.703 62.100 -0.003 0.000 1.141 57 T CB -0.297 68.492 68.868 -0.131 0.000 0.879 57 T HN 0.398 nan 8.240 nan 0.000 0.459 58 W N 2.247 123.540 121.300 -0.010 0.000 2.338 58 W HA -0.139 4.521 4.660 -0.001 0.000 0.304 58 W C 1.805 178.413 176.519 0.147 0.000 1.212 58 W CA 0.691 58.095 57.345 0.098 0.000 1.264 58 W CB -0.725 28.924 29.460 0.316 0.000 1.142 58 W HN 0.167 nan 8.180 nan 0.000 0.512 59 L N 1.623 122.885 121.223 0.066 0.000 2.046 59 L HA 0.045 4.385 4.340 -0.001 0.000 0.208 59 L C 2.471 179.220 176.870 -0.203 0.000 1.077 59 L CA 2.771 57.503 54.840 -0.180 0.000 0.747 59 L CB -1.550 40.575 42.059 0.110 0.000 0.896 59 L HN 0.127 nan 8.230 nan 0.000 0.432 60 G N -1.457 107.292 108.800 -0.085 0.000 2.469 60 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.220 60 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.220 60 G C 1.522 176.360 174.900 -0.103 0.000 1.136 60 G CA 1.023 46.088 45.100 -0.059 0.000 0.759 60 G HN 0.523 nan 8.290 nan 0.000 0.562 61 S N 0.554 116.153 115.700 -0.168 0.000 2.343 61 S HA -0.135 4.334 4.470 -0.001 0.000 0.219 61 S C 2.395 176.870 174.600 -0.208 0.000 1.033 61 S CA 1.311 59.409 58.200 -0.170 0.000 1.014 61 S CB -0.346 62.735 63.200 -0.199 0.000 0.915 61 S HN 0.312 nan 8.310 nan 0.000 0.435 62 Q N 0.696 120.266 119.800 -0.382 0.000 2.197 62 Q HA -0.174 4.166 4.340 -0.001 0.000 0.211 62 Q C 2.544 178.451 176.000 -0.155 0.000 0.993 62 Q CA 1.339 56.930 55.803 -0.353 0.000 0.883 62 Q CB -1.383 26.985 28.738 -0.618 0.000 0.916 62 Q HN 0.608 nan 8.270 nan 0.000 0.418 63 C N -0.028 119.202 119.300 -0.116 0.000 2.453 63 C HA -0.071 4.388 4.460 -0.001 0.000 0.277 63 C C 2.736 177.738 174.990 0.019 0.000 1.262 63 C CA 0.629 59.640 59.018 -0.012 0.000 1.718 63 C CB -0.857 26.881 27.740 -0.004 0.000 2.031 63 C HN 0.469 nan 8.230 nan 0.000 0.480 64 R N 1.114 121.602 120.500 -0.020 0.000 2.117 64 R HA -0.117 4.223 4.340 -0.001 0.000 0.243 64 R C 1.897 178.182 176.300 -0.024 0.000 1.143 64 R CA 1.696 57.784 56.100 -0.020 0.000 0.968 64 R CB -0.850 29.434 30.300 -0.027 0.000 0.863 64 R HN 0.339 nan 8.270 nan 0.000 0.444 65 L N -0.261 120.949 121.223 -0.021 0.000 2.005 65 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 65 L C 2.357 179.229 176.870 0.002 0.000 1.072 65 L CA 2.352 57.185 54.840 -0.012 0.000 0.744 65 L CB -1.750 40.303 42.059 -0.010 0.000 0.895 65 L HN 0.414 nan 8.230 nan 0.000 0.433 66 H N 0.614 119.652 119.070 -0.053 0.000 2.251 66 H HA -0.200 4.355 4.556 -0.001 0.000 0.294 66 H C 2.101 177.404 175.328 -0.043 0.000 1.078 66 H CA 2.338 58.359 56.048 -0.044 0.000 1.246 66 H CB -0.130 29.602 29.762 -0.051 0.000 1.358 66 H HN 0.339 nan 8.280 nan 0.000 0.488 67 E N 0.105 120.119 120.200 -0.309 0.000 2.108 67 E HA -0.237 4.112 4.350 -0.001 0.000 0.203 67 E C 2.511 178.969 176.600 -0.237 0.000 1.022 67 E CA 1.670 57.880 56.400 -0.315 0.000 0.823 67 E CB -0.277 29.352 29.700 -0.118 0.000 0.744 67 E HN 0.503 nan 8.360 nan 0.000 0.456 68 L N 0.087 121.224 121.223 -0.144 0.000 2.131 68 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 68 L C 2.659 179.465 176.870 -0.106 0.000 1.092 68 L CA 0.949 55.729 54.840 -0.101 0.000 0.759 68 L CB -0.223 41.799 42.059 -0.062 0.000 0.903 68 L HN 0.022 nan 8.230 nan 0.000 0.435 69 R N -0.004 120.420 120.500 -0.126 0.000 2.066 69 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 69 R C 2.161 178.388 176.300 -0.123 0.000 1.131 69 R CA 1.158 57.198 56.100 -0.099 0.000 0.955 69 R CB 0.048 30.302 30.300 -0.076 0.000 0.851 69 R HN 0.253 nan 8.270 nan 0.000 0.432 70 E N 0.355 120.425 120.200 -0.216 0.000 2.385 70 E HA -0.032 4.317 4.350 -0.001 0.000 0.194 70 E C 0.052 176.563 176.600 -0.149 0.000 1.013 70 E CA 0.316 56.599 56.400 -0.196 0.000 0.866 70 E CB 0.279 29.790 29.700 -0.314 0.000 0.832 70 E HN 0.176 nan 8.360 nan 0.000 0.500 71 K N 0.692 121.002 120.400 -0.151 0.000 3.129 71 K HA -0.202 4.117 4.320 -0.001 0.000 0.273 71 K C -0.159 176.375 176.600 -0.111 0.000 1.123 71 K CA 0.948 57.169 56.287 -0.109 0.000 0.800 71 K CB -1.097 31.359 32.500 -0.074 0.000 1.238 71 K HN 0.041 nan 8.250 nan 0.000 0.492 72 E N -0.012 120.098 120.200 -0.150 0.000 2.383 72 E HA 0.391 4.741 4.350 -0.001 0.000 0.275 72 E C -1.083 175.438 176.600 -0.132 0.000 0.918 72 E CA -0.951 55.375 56.400 -0.123 0.000 0.764 72 E CB 1.245 30.891 29.700 -0.089 0.000 1.252 72 E HN 0.191 nan 8.360 nan 0.000 0.449 73 R N 2.316 122.750 120.500 -0.110 0.000 2.442 73 R HA 0.276 4.615 4.340 -0.001 0.000 0.291 73 R C 0.228 176.538 176.300 0.016 0.000 1.069 73 R CA -0.232 55.798 56.100 -0.117 0.000 1.022 73 R CB 0.366 30.541 30.300 -0.208 0.000 0.976 73 R HN 0.605 nan 8.270 nan 0.000 0.443 74 I N 2.820 123.445 120.570 0.091 0.000 2.588 74 I HA -0.028 4.141 4.170 -0.001 0.000 0.283 74 I C 0.147 176.291 176.117 0.045 0.000 1.119 74 I CA 0.272 61.686 61.300 0.189 0.000 1.419 74 I CB 0.825 38.941 38.000 0.194 0.000 1.394 74 I HN 0.649 nan 8.210 nan 0.000 0.562 75 S N 5.871 121.581 115.700 0.016 0.000 2.513 75 S HA 0.208 4.678 4.470 -0.001 0.000 0.276 75 S C 1.213 175.806 174.600 -0.012 0.000 1.254 75 S CA -0.838 57.373 58.200 0.017 0.000 1.053 75 S CB 1.666 64.882 63.200 0.027 0.000 0.958 75 S HN 0.584 nan 8.310 nan 0.000 0.491 76 V N 3.482 123.418 119.914 0.038 0.000 2.236 76 V HA -0.367 3.752 4.120 -0.001 0.000 0.255 76 V C 3.027 179.019 176.094 -0.170 0.000 1.068 76 V CA 2.675 64.985 62.300 0.016 0.000 1.044 76 V CB -2.070 29.848 31.823 0.159 0.000 0.653 76 V HN 1.077 nan 8.190 nan 0.000 0.448 77 A N 0.175 122.893 122.820 -0.170 0.000 1.881 77 A HA -0.296 4.023 4.320 -0.001 0.000 0.219 77 A C 2.462 179.845 177.584 -0.335 0.000 1.215 77 A CA 3.521 55.321 52.037 -0.395 0.000 0.648 77 A CB -1.248 17.724 19.000 -0.048 0.000 0.832 77 A HN 0.795 nan 8.150 nan 0.000 0.455 78 A N -0.481 122.226 122.820 -0.188 0.000 1.849 78 A HA 0.060 4.380 4.320 -0.001 0.000 0.217 78 A C 2.625 180.100 177.584 -0.183 0.000 1.202 78 A CA 3.044 54.975 52.037 -0.176 0.000 0.629 78 A CB -1.450 17.433 19.000 -0.194 0.000 0.834 78 A HN 1.456 nan 8.150 nan 0.000 0.447 79 A N 0.196 122.914 122.820 -0.171 0.000 1.896 79 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 79 A C 2.539 180.049 177.584 -0.123 0.000 1.206 79 A CA 3.409 55.370 52.037 -0.127 0.000 0.647 79 A CB -1.374 17.575 19.000 -0.084 0.000 0.828 79 A HN 1.095 nan 8.150 nan 0.000 0.455 80 S N 0.099 115.673 115.700 -0.211 0.000 2.348 80 S HA -0.251 4.218 4.470 -0.001 0.000 0.221 80 S C 1.879 176.376 174.600 -0.173 0.000 1.033 80 S CA 1.715 59.778 58.200 -0.229 0.000 1.010 80 S CB -0.515 62.389 63.200 -0.495 0.000 0.891 80 S HN 0.576 nan 8.310 nan 0.000 0.442 81 K N 1.663 121.939 120.400 -0.208 0.000 2.034 81 K HA -0.120 4.200 4.320 -0.001 0.000 0.214 81 K C 1.934 178.504 176.600 -0.050 0.000 1.051 81 K CA 1.904 58.121 56.287 -0.118 0.000 0.931 81 K CB -0.855 31.580 32.500 -0.107 0.000 0.715 81 K HN 0.526 nan 8.250 nan 0.000 0.446 82 I N 0.203 120.753 120.570 -0.034 0.000 2.118 82 I HA -0.317 3.852 4.170 -0.001 0.000 0.241 82 I C 2.259 178.446 176.117 0.117 0.000 1.070 82 I CA 1.155 62.484 61.300 0.048 0.000 1.327 82 I CB -0.471 37.550 38.000 0.036 0.000 1.034 82 I HN 0.214 nan 8.210 nan 0.000 0.405 83 L N 0.561 121.846 121.223 0.103 0.000 1.990 83 L HA -0.265 4.075 4.340 -0.001 0.000 0.213 83 L C 2.698 179.577 176.870 0.015 0.000 1.072 83 L CA 2.067 56.983 54.840 0.126 0.000 0.755 83 L CB -0.724 41.384 42.059 0.082 0.000 0.889 83 L HN 0.171 nan 8.230 nan 0.000 0.432 84 S N 0.168 115.857 115.700 -0.019 0.000 2.369 84 S HA -0.247 4.223 4.470 -0.001 0.000 0.225 84 S C 1.737 176.332 174.600 -0.008 0.000 1.043 84 S CA 1.710 59.886 58.200 -0.040 0.000 1.074 84 S CB -0.787 62.379 63.200 -0.056 0.000 0.962 84 S HN 0.574 nan 8.310 nan 0.000 0.433 85 N N 1.614 120.325 118.700 0.018 0.000 2.094 85 N HA -0.092 4.647 4.740 -0.001 0.000 0.191 85 N C 1.775 177.307 175.510 0.037 0.000 1.023 85 N CA 0.927 54.014 53.050 0.061 0.000 0.857 85 N CB -0.619 37.904 38.487 0.061 0.000 1.013 85 N HN 0.282 nan 8.380 nan 0.000 0.426 86 L N 1.517 122.721 121.223 -0.032 0.000 2.083 86 L HA -0.079 4.260 4.340 -0.001 0.000 0.209 86 L C 1.979 178.684 176.870 -0.274 0.000 1.083 86 L CA 1.328 56.036 54.840 -0.219 0.000 0.752 86 L CB -0.717 41.084 42.059 -0.430 0.000 0.899 86 L HN -0.095 nan 8.230 nan 0.000 0.433 87 V N -0.446 119.334 119.914 -0.223 0.000 2.358 87 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 87 V C 2.410 178.521 176.094 0.029 0.000 1.047 87 V CA 1.643 63.826 62.300 -0.194 0.000 1.035 87 V CB -0.870 30.868 31.823 -0.142 0.000 0.658 87 V HN 0.449 nan 8.190 nan 0.000 0.452 88 Y N 1.325 121.573 120.300 -0.086 0.000 2.207 88 Y HA -0.234 4.316 4.550 -0.001 0.000 0.287 88 Y C 2.691 178.565 175.900 -0.044 0.000 1.156 88 Y CA 1.329 59.399 58.100 -0.051 0.000 1.182 88 Y CB -0.576 37.857 38.460 -0.044 0.000 0.979 88 Y HN 0.322 nan 8.280 nan 0.000 0.521 89 Q N -1.100 118.694 119.800 -0.009 0.000 2.268 89 Q HA -0.258 4.082 4.340 -0.001 0.000 0.210 89 Q C 1.093 176.948 176.000 -0.240 0.000 0.988 89 Q CA 1.814 57.523 55.803 -0.157 0.000 0.883 89 Q CB -0.670 28.000 28.738 -0.113 0.000 0.911 89 Q HN 0.699 nan 8.270 nan 0.000 0.430 90 Y N -0.132 120.036 120.300 -0.221 0.000 2.607 90 Y HA 0.213 4.763 4.550 -0.001 0.000 0.266 90 Y C 0.462 176.282 175.900 -0.133 0.000 1.178 90 Y CA -0.601 57.388 58.100 -0.185 0.000 1.226 90 Y CB 0.561 38.895 38.460 -0.209 0.000 1.144 90 Y HN -0.151 nan 8.280 nan 0.000 0.528 91 K N 0.718 121.108 120.400 -0.017 0.000 2.416 91 K HA 0.301 4.620 4.320 -0.001 0.000 0.283 91 K C 1.065 177.645 176.600 -0.032 0.000 1.037 91 K CA 1.257 57.551 56.287 0.012 0.000 0.995 91 K CB 0.152 32.687 32.500 0.057 0.000 0.938 91 K HN 0.511 nan 8.250 nan 0.000 0.475 92 G N 2.748 111.549 108.800 0.001 0.000 2.424 92 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.207 92 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.207 92 G C 0.982 175.881 174.900 -0.002 0.000 1.061 92 G CA 0.236 45.328 45.100 -0.012 0.000 0.657 92 G HN 0.733 nan 8.290 nan 0.000 0.508 93 A N 0.457 123.284 122.820 0.011 0.000 2.076 93 A HA 0.432 4.751 4.320 -0.001 0.000 0.220 93 A C 2.651 180.262 177.584 0.044 0.000 1.160 93 A CA 2.716 54.775 52.037 0.037 0.000 0.653 93 A CB -0.653 18.412 19.000 0.109 0.000 0.801 93 A HN 2.654 nan 8.150 nan 0.000 0.455 94 G N -2.736 106.086 108.800 0.037 0.000 2.145 94 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.145 94 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.145 94 G C -0.322 174.590 174.900 0.021 0.000 1.017 94 G CA -0.095 45.020 45.100 0.026 0.000 0.682 94 G HN 0.344 nan 8.290 nan 0.000 0.504 95 L N 2.091 123.323 121.223 0.016 0.000 2.319 95 L HA 0.701 5.040 4.340 -0.001 0.000 0.280 95 L C 0.753 177.620 176.870 -0.005 0.000 1.099 95 L CA 0.059 54.892 54.840 -0.011 0.000 0.828 95 L CB 1.580 43.599 42.059 -0.067 0.000 1.150 95 L HN 0.361 nan 8.230 nan 0.000 0.442 96 S N 6.802 122.503 115.700 0.002 0.000 2.519 96 S HA 0.924 5.393 4.470 -0.001 0.000 0.309 96 S C -0.718 173.883 174.600 0.003 0.000 1.100 96 S CA -0.667 57.536 58.200 0.005 0.000 1.059 96 S CB 0.502 63.708 63.200 0.010 0.000 1.008 96 S HN 0.563 nan 8.310 nan 0.000 0.478 97 M N 2.843 122.437 119.600 -0.009 0.000 2.394 97 M HA 0.493 4.973 4.480 -0.001 0.000 0.267 97 M C -0.534 175.725 176.300 -0.068 0.000 0.992 97 M CA -0.814 54.473 55.300 -0.022 0.000 0.858 97 M CB 0.497 33.092 32.600 -0.010 0.000 2.027 97 M HN 0.615 nan 8.290 nan 0.000 0.508 98 G N 0.760 109.520 108.800 -0.067 0.000 2.410 98 G HA2 0.833 4.793 3.960 -0.001 0.000 0.330 98 G HA3 0.833 4.793 3.960 -0.001 0.000 0.330 98 G C -1.121 173.667 174.900 -0.187 0.000 1.142 98 G CA -0.541 44.470 45.100 -0.147 0.000 0.902 98 G HN 0.962 nan 8.290 nan 0.000 0.491 99 T N 0.053 114.390 114.554 -0.361 0.000 3.343 99 T HA 0.378 4.727 4.350 -0.001 0.000 0.383 99 T C -1.241 173.294 174.700 -0.275 0.000 1.615 99 T CA -0.638 61.321 62.100 -0.234 0.000 1.153 99 T CB 0.924 69.705 68.868 -0.145 0.000 1.434 99 T HN 0.418 nan 8.240 nan 0.000 0.476 100 M N 4.881 124.416 119.600 -0.109 0.000 2.209 100 M HA 0.607 5.087 4.480 -0.001 0.000 0.355 100 M C -0.510 175.790 176.300 -0.000 0.000 1.171 100 M CA -0.537 54.744 55.300 -0.032 0.000 1.069 100 M CB 1.221 33.871 32.600 0.084 0.000 1.622 100 M HN 0.408 nan 8.290 nan 0.000 0.459 101 I N 3.260 123.858 120.570 0.045 0.000 2.354 101 I HA 0.352 4.521 4.170 -0.001 0.000 0.286 101 I C -0.968 175.232 176.117 0.138 0.000 1.007 101 I CA -0.446 60.891 61.300 0.062 0.000 1.167 101 I CB 0.788 38.813 38.000 0.042 0.000 1.320 101 I HN 0.653 nan 8.210 nan 0.000 0.458 102 C N 4.692 124.059 119.300 0.113 0.000 2.417 102 C HA 0.979 5.439 4.460 -0.001 0.000 0.324 102 C C 0.692 175.783 174.990 0.167 0.000 1.240 102 C CA -0.519 58.591 59.018 0.153 0.000 1.632 102 C CB 0.993 28.808 27.740 0.124 0.000 2.241 102 C HN 0.982 nan 8.230 nan 0.000 0.499 103 G N 0.561 109.485 108.800 0.206 0.000 2.649 103 G HA2 0.620 4.579 3.960 -0.001 0.000 0.290 103 G HA3 0.620 4.579 3.960 -0.001 0.000 0.290 103 G C -2.290 172.783 174.900 0.289 0.000 1.426 103 G CA -0.185 45.062 45.100 0.246 0.000 0.794 103 G HN 0.563 nan 8.290 nan 0.000 0.483 104 Y N 1.272 121.667 120.300 0.158 0.000 2.422 104 Y HA 0.585 5.135 4.550 -0.001 0.000 0.344 104 Y C 0.187 176.157 175.900 0.118 0.000 1.097 104 Y CA -1.079 57.100 58.100 0.131 0.000 1.307 104 Y CB 1.089 39.615 38.460 0.109 0.000 1.102 104 Y HN 0.771 nan 8.280 nan 0.000 0.520 105 T N 1.750 116.542 114.554 0.396 0.000 2.902 105 T HA 0.311 4.660 4.350 -0.001 0.000 0.280 105 T C 1.372 176.191 174.700 0.198 0.000 0.992 105 T CA -0.257 61.973 62.100 0.217 0.000 1.015 105 T CB 1.365 70.314 68.868 0.136 0.000 1.044 105 T HN 0.647 nan 8.240 nan 0.000 0.520 106 R N 1.678 122.227 120.500 0.082 0.000 2.136 106 R HA -0.160 4.180 4.340 -0.001 0.000 0.242 106 R C 2.018 178.379 176.300 0.100 0.000 1.131 106 R CA 2.535 58.668 56.100 0.055 0.000 0.937 106 R CB -0.676 29.634 30.300 0.016 0.000 0.863 106 R HN 0.835 nan 8.270 nan 0.000 0.435 107 K N -0.456 120.003 120.400 0.099 0.000 2.056 107 K HA 0.064 4.384 4.320 -0.001 0.000 0.205 107 K C 2.070 178.745 176.600 0.125 0.000 1.035 107 K CA 1.126 57.473 56.287 0.099 0.000 0.955 107 K CB -0.194 32.350 32.500 0.073 0.000 0.769 107 K HN 0.206 nan 8.250 nan 0.000 0.447 108 E N 1.066 121.346 120.200 0.134 0.000 2.284 108 E HA -0.141 4.208 4.350 -0.001 0.000 0.200 108 E C 0.932 177.610 176.600 0.130 0.000 1.008 108 E CA 0.614 57.096 56.400 0.136 0.000 0.829 108 E CB -0.371 29.423 29.700 0.156 0.000 0.744 108 E HN 0.435 nan 8.360 nan 0.000 0.491 109 G N 1.233 110.147 108.800 0.190 0.000 2.697 109 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.240 109 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.240 109 G C -2.631 172.154 174.900 -0.192 0.000 1.346 109 G CA -0.605 44.540 45.100 0.075 0.000 0.887 109 G HN 0.034 nan 8.290 nan 0.000 0.569 110 P HA 0.435 nan 4.420 nan 0.000 0.271 110 P C -0.088 177.180 177.300 -0.054 0.000 1.218 110 P CA 0.789 63.626 63.100 -0.439 0.000 0.780 110 P CB 1.013 32.446 31.700 -0.445 0.000 0.901 111 T N 0.352 114.942 114.554 0.062 0.000 3.578 111 T HA 0.565 4.915 4.350 -0.001 0.000 0.343 111 T C -0.634 174.181 174.700 0.193 0.000 1.126 111 T CA -0.562 61.611 62.100 0.122 0.000 1.092 111 T CB 0.146 69.121 68.868 0.179 0.000 1.160 111 T HN 0.115 nan 8.240 nan 0.000 0.469 112 I N 2.642 123.309 120.570 0.162 0.000 2.441 112 I HA 0.507 4.676 4.170 -0.001 0.000 0.295 112 I C -1.126 175.114 176.117 0.205 0.000 0.994 112 I CA -1.194 60.264 61.300 0.264 0.000 1.144 112 I CB 1.729 39.958 38.000 0.382 0.000 1.314 112 I HN 0.668 nan 8.210 nan 0.000 0.445 113 Y N 5.025 125.422 120.300 0.161 0.000 2.332 113 Y HA 0.287 4.837 4.550 -0.001 0.000 0.326 113 Y C -0.329 175.521 175.900 -0.083 0.000 0.978 113 Y CA -0.736 57.412 58.100 0.079 0.000 1.205 113 Y CB 1.593 40.081 38.460 0.047 0.000 1.131 113 Y HN 0.451 nan 8.280 nan 0.000 0.462 114 Y N 3.561 123.638 120.300 -0.372 0.000 2.309 114 Y HA 0.648 5.198 4.550 -0.001 0.000 0.327 114 Y C -1.168 174.586 175.900 -0.244 0.000 1.172 114 Y CA -0.474 57.252 58.100 -0.624 0.000 1.280 114 Y CB 0.804 38.398 38.460 -1.444 0.000 1.234 114 Y HN 0.355 nan 8.280 nan 0.000 0.512 115 V N 6.139 125.564 119.914 -0.815 0.000 2.888 115 V HA 0.346 4.466 4.120 -0.001 0.000 0.309 115 V C -1.171 174.489 176.094 -0.724 0.000 1.114 115 V CA -0.727 61.257 62.300 -0.528 0.000 0.940 115 V CB 2.082 33.766 31.823 -0.231 0.000 1.021 115 V HN 0.943 nan 8.190 nan 0.000 0.426 116 D N 1.431 121.600 120.400 -0.386 0.000 2.559 116 D HA 0.255 4.894 4.640 -0.001 0.000 0.250 116 D C 0.954 177.193 176.300 -0.101 0.000 1.135 116 D CA 0.139 53.991 54.000 -0.246 0.000 0.955 116 D CB 1.668 42.405 40.800 -0.105 0.000 1.442 116 D HN 0.456 nan 8.370 nan 0.000 0.471 117 S N -0.408 115.255 115.700 -0.062 0.000 2.493 117 S HA -0.180 4.290 4.470 -0.001 0.000 0.243 117 S C 0.499 175.105 174.600 0.010 0.000 0.991 117 S CA 1.070 59.250 58.200 -0.033 0.000 0.957 117 S CB -0.389 62.799 63.200 -0.020 0.000 0.756 117 S HN 0.442 nan 8.310 nan 0.000 0.521 118 D N 1.020 121.433 120.400 0.022 0.000 2.339 118 D HA 0.292 4.932 4.640 -0.001 0.000 0.217 118 D C 1.365 177.681 176.300 0.026 0.000 1.050 118 D CA 0.756 54.786 54.000 0.050 0.000 0.856 118 D CB 0.040 40.871 40.800 0.052 0.000 0.922 118 D HN 0.587 nan 8.370 nan 0.000 0.518 119 G N 0.761 109.551 108.800 -0.016 0.000 2.137 119 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.237 119 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.237 119 G C 0.242 175.080 174.900 -0.104 0.000 1.002 119 G CA 0.146 45.181 45.100 -0.108 0.000 0.702 119 G HN 0.253 nan 8.290 nan 0.000 0.515 120 T N 0.292 114.838 114.554 -0.013 0.000 2.728 120 T HA 0.540 4.889 4.350 -0.001 0.000 0.296 120 T C 0.370 175.120 174.700 0.083 0.000 0.940 120 T CA -0.199 61.933 62.100 0.055 0.000 1.013 120 T CB 1.651 70.619 68.868 0.165 0.000 0.912 120 T HN 0.565 nan 8.240 nan 0.000 0.484 121 R N 3.497 124.041 120.500 0.074 0.000 2.393 121 R HA 0.652 4.991 4.340 -0.001 0.000 0.310 121 R C -1.351 175.063 176.300 0.191 0.000 0.968 121 R CA -0.591 55.583 56.100 0.124 0.000 0.867 121 R CB 0.543 30.895 30.300 0.087 0.000 1.124 121 R HN 0.588 nan 8.270 nan 0.000 0.450 122 L N 4.300 125.674 121.223 0.253 0.000 2.482 122 L HA 0.373 4.713 4.340 -0.001 0.000 0.269 122 L C -0.933 176.030 176.870 0.157 0.000 0.967 122 L CA -0.994 53.969 54.840 0.206 0.000 0.851 122 L CB 2.025 44.200 42.059 0.192 0.000 1.242 122 L HN 0.639 nan 8.230 nan 0.000 0.404 123 K N 2.240 122.634 120.400 -0.009 0.000 2.270 123 K HA 0.701 5.020 4.320 -0.001 0.000 0.276 123 K C -0.101 176.552 176.600 0.089 0.000 1.023 123 K CA 0.104 56.239 56.287 -0.254 0.000 0.955 123 K CB 1.395 33.673 32.500 -0.371 0.000 0.975 123 K HN 0.683 nan 8.250 nan 0.000 0.471 124 G N 2.116 111.001 108.800 0.141 0.000 2.559 124 G HA2 0.219 4.179 3.960 -0.001 0.000 0.291 124 G HA3 0.219 4.179 3.960 -0.001 0.000 0.291 124 G C -1.101 173.765 174.900 -0.056 0.000 1.424 124 G CA -0.681 44.417 45.100 -0.003 0.000 0.786 124 G HN 0.600 nan 8.290 nan 0.000 0.485 125 D N -1.028 119.251 120.400 -0.200 0.000 2.454 125 D HA 0.284 4.924 4.640 -0.001 0.000 0.214 125 D C 0.448 176.713 176.300 -0.058 0.000 1.088 125 D CA 0.538 54.517 54.000 -0.036 0.000 0.855 125 D CB 1.051 41.837 40.800 -0.023 0.000 1.025 125 D HN 0.309 nan 8.370 nan 0.000 0.502 126 I N 0.285 120.641 120.570 -0.357 0.000 2.680 126 I HA 0.351 4.520 4.170 -0.001 0.000 0.291 126 I C -1.592 174.244 176.117 -0.469 0.000 1.244 126 I CA -0.795 60.377 61.300 -0.213 0.000 1.042 126 I CB 2.130 40.038 38.000 -0.153 0.000 1.277 126 I HN -0.309 nan 8.210 nan 0.000 0.423 127 F N 4.084 124.139 119.950 0.175 0.000 2.591 127 F HA 0.606 5.132 4.527 -0.001 0.000 0.309 127 F C -0.569 175.195 175.800 -0.061 0.000 1.098 127 F CA -0.797 57.292 58.000 0.147 0.000 0.937 127 F CB 2.053 41.176 39.000 0.205 0.000 1.250 127 F HN 0.322 nan 8.300 nan 0.000 0.447 128 C N 2.504 121.799 119.300 -0.009 0.000 2.608 128 C HA 0.908 5.368 4.460 -0.001 0.000 0.325 128 C C -0.756 174.261 174.990 0.045 0.000 1.147 128 C CA -1.109 57.779 59.018 -0.216 0.000 1.359 128 C CB 1.183 28.448 27.740 -0.792 0.000 1.912 128 C HN 0.699 nan 8.230 nan 0.000 0.466 129 V N 0.769 120.737 119.914 0.091 0.000 2.888 129 V HA 1.098 5.218 4.120 -0.001 0.000 0.309 129 V C -0.036 176.120 176.094 0.102 0.000 1.114 129 V CA 0.446 62.835 62.300 0.149 0.000 0.940 129 V CB 1.019 32.966 31.823 0.208 0.000 1.021 129 V HN 1.882 nan 8.190 nan 0.000 0.426 130 G N 2.376 111.239 108.800 0.104 0.000 2.293 130 G HA2 0.180 4.139 3.960 -0.001 0.000 0.282 130 G HA3 0.180 4.139 3.960 -0.001 0.000 0.282 130 G C 0.261 175.219 174.900 0.097 0.000 1.299 130 G CA 0.079 45.233 45.100 0.090 0.000 1.018 130 G HN 1.234 nan 8.290 nan 0.000 0.478 131 S N -0.204 115.563 115.700 0.112 0.000 2.345 131 S HA 0.119 4.589 4.470 -0.001 0.000 0.219 131 S C 2.362 177.077 174.600 0.192 0.000 1.031 131 S CA 1.972 60.256 58.200 0.141 0.000 0.984 131 S CB -0.433 62.874 63.200 0.179 0.000 0.874 131 S HN 1.751 nan 8.310 nan 0.000 0.451 132 G N 2.108 111.044 108.800 0.227 0.000 2.848 132 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.208 132 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.208 132 G C 1.293 176.328 174.900 0.226 0.000 1.152 132 G CA 0.407 45.718 45.100 0.351 0.000 0.789 132 G HN 0.698 nan 8.290 nan 0.000 0.531 133 Q N 0.490 120.360 119.800 0.116 0.000 2.242 133 Q HA -0.253 4.087 4.340 -0.001 0.000 0.211 133 Q C 2.151 178.198 176.000 0.078 0.000 0.992 133 Q CA 2.124 57.955 55.803 0.048 0.000 0.889 133 Q CB -1.069 27.724 28.738 0.093 0.000 0.913 133 Q HN 0.373 nan 8.270 nan 0.000 0.422 134 T N -0.716 113.844 114.554 0.009 0.000 2.737 134 T HA -0.137 4.212 4.350 -0.001 0.000 0.265 134 T C 1.390 176.004 174.700 -0.143 0.000 1.038 134 T CA 1.354 63.384 62.100 -0.116 0.000 1.144 134 T CB -0.375 68.267 68.868 -0.377 0.000 0.866 134 T HN 0.422 nan 8.240 nan 0.000 0.434 135 F N 1.818 121.813 119.950 0.075 0.000 2.206 135 F HA 0.366 4.892 4.527 -0.001 0.000 0.298 135 F C 2.985 178.811 175.800 0.042 0.000 1.090 135 F CA 0.530 58.565 58.000 0.058 0.000 1.323 135 F CB -1.016 38.018 39.000 0.057 0.000 1.028 135 F HN 0.271 nan 8.300 nan 0.000 0.492 136 A N -0.678 122.269 122.820 0.211 0.000 1.933 136 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 136 A C 1.885 179.476 177.584 0.011 0.000 1.175 136 A CA 1.337 53.413 52.037 0.066 0.000 0.628 136 A CB -1.333 17.660 19.000 -0.012 0.000 0.814 136 A HN 0.403 nan 8.150 nan 0.000 0.444 137 Y N 0.663 120.974 120.300 0.018 0.000 2.483 137 Y HA -0.023 4.526 4.550 -0.001 0.000 0.291 137 Y C 2.465 178.340 175.900 -0.041 0.000 1.143 137 Y CA 0.204 58.285 58.100 -0.032 0.000 1.289 137 Y CB -0.842 37.589 38.460 -0.049 0.000 0.983 137 Y HN 0.316 nan 8.280 nan 0.000 0.556 138 G N -0.419 108.463 108.800 0.137 0.000 2.679 138 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.214 138 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.214 138 G C 1.806 176.730 174.900 0.040 0.000 1.315 138 G CA 1.555 46.700 45.100 0.076 0.000 0.836 138 G HN 0.165 nan 8.290 nan 0.000 0.580 139 V N 0.808 120.739 119.914 0.028 0.000 2.311 139 V HA -0.251 3.869 4.120 -0.001 0.000 0.256 139 V C 2.903 178.972 176.094 -0.041 0.000 1.077 139 V CA 1.905 64.195 62.300 -0.016 0.000 1.067 139 V CB -0.752 31.052 31.823 -0.033 0.000 0.659 139 V HN 0.237 nan 8.190 nan 0.000 0.451 140 L N -0.014 121.181 121.223 -0.047 0.000 1.994 140 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 140 L C 2.281 179.128 176.870 -0.037 0.000 1.071 140 L CA 2.052 56.837 54.840 -0.091 0.000 0.745 140 L CB -1.164 40.830 42.059 -0.108 0.000 0.892 140 L HN 0.347 nan 8.230 nan 0.000 0.431 141 D N -0.925 119.474 120.400 -0.002 0.000 2.116 141 D HA -0.178 4.462 4.640 -0.001 0.000 0.193 141 D C 2.291 178.590 176.300 -0.001 0.000 0.998 141 D CA 1.805 55.795 54.000 -0.015 0.000 0.836 141 D CB -0.140 40.649 40.800 -0.019 0.000 0.951 141 D HN 0.458 nan 8.370 nan 0.000 0.449 142 S N 0.775 116.475 115.700 -0.001 0.000 2.338 142 S HA -0.149 4.320 4.470 -0.001 0.000 0.218 142 S C 1.751 176.358 174.600 0.012 0.000 1.032 142 S CA 1.205 59.406 58.200 0.002 0.000 0.999 142 S CB -0.739 62.457 63.200 -0.008 0.000 0.905 142 S HN 0.184 nan 8.310 nan 0.000 0.439 143 N N 0.164 118.862 118.700 -0.003 0.000 2.459 143 N HA 0.127 4.866 4.740 -0.001 0.000 0.181 143 N C 0.282 175.788 175.510 -0.007 0.000 1.046 143 N CA 0.238 53.280 53.050 -0.014 0.000 0.904 143 N CB -0.243 38.218 38.487 -0.044 0.000 0.964 143 N HN 0.592 nan 8.380 nan 0.000 0.444 144 Y N 1.871 122.093 120.300 -0.130 0.000 2.480 144 Y HA 0.075 4.625 4.550 -0.001 0.000 0.338 144 Y C -0.243 175.637 175.900 -0.034 0.000 1.220 144 Y CA 0.176 58.191 58.100 -0.142 0.000 1.430 144 Y CB 0.433 38.776 38.460 -0.195 0.000 1.311 144 Y HN -0.158 nan 8.280 nan 0.000 0.575 145 K N 5.140 125.280 120.400 -0.432 0.000 2.568 145 K HA -0.032 4.287 4.320 -0.001 0.000 0.273 145 K C -0.493 175.842 176.600 -0.441 0.000 0.951 145 K CA -0.812 55.384 56.287 -0.151 0.000 0.854 145 K CB 0.903 33.370 32.500 -0.054 0.000 1.424 145 K HN 0.847 nan 8.250 nan 0.000 0.427 146 W N 3.206 124.408 121.300 -0.163 0.000 2.678 146 W HA 0.033 4.692 4.660 -0.001 0.000 0.256 146 W C -0.791 175.755 176.519 0.044 0.000 1.280 146 W CA 1.133 58.453 57.345 -0.042 0.000 1.345 146 W CB 0.525 30.073 29.460 0.146 0.000 1.118 146 W HN 0.508 nan 8.180 nan 0.000 0.629 147 D N 2.748 123.196 120.400 0.080 0.000 2.638 147 D HA 0.101 4.740 4.640 -0.001 0.000 0.245 147 D C -0.412 175.890 176.300 0.003 0.000 1.176 147 D CA -0.029 53.981 54.000 0.017 0.000 0.996 147 D CB 0.776 41.636 40.800 0.101 0.000 1.012 147 D HN -0.150 nan 8.370 nan 0.000 0.515 148 L N 1.072 122.310 121.223 0.024 0.000 2.325 148 L HA 0.217 4.556 4.340 -0.001 0.000 0.279 148 L C 0.805 177.716 176.870 0.068 0.000 1.054 148 L CA -0.453 54.386 54.840 -0.002 0.000 0.804 148 L CB 1.505 43.473 42.059 -0.153 0.000 1.200 148 L HN 0.035 nan 8.230 nan 0.000 0.436 149 S N 1.706 117.422 115.700 0.026 0.000 2.552 149 S HA 0.072 4.541 4.470 -0.001 0.000 0.289 149 S C 1.762 176.397 174.600 0.058 0.000 1.304 149 S CA -0.639 57.585 58.200 0.040 0.000 1.063 149 S CB 0.859 64.070 63.200 0.019 0.000 0.848 149 S HN 0.435 nan 8.310 nan 0.000 0.499 150 V N 2.866 122.835 119.914 0.091 0.000 2.439 150 V HA -0.265 3.854 4.120 -0.001 0.000 0.253 150 V C 2.438 178.532 176.094 -0.000 0.000 1.074 150 V CA 2.346 64.699 62.300 0.090 0.000 1.076 150 V CB -0.894 30.963 31.823 0.057 0.000 0.664 150 V HN 1.010 nan 8.190 nan 0.000 0.461 151 E N 0.297 120.511 120.200 0.023 0.000 2.107 151 E HA -0.236 4.113 4.350 -0.001 0.000 0.191 151 E C 1.697 178.317 176.600 0.034 0.000 0.982 151 E CA 1.418 57.838 56.400 0.032 0.000 0.809 151 E CB -0.153 29.568 29.700 0.034 0.000 0.756 151 E HN 0.624 nan 8.360 nan 0.000 0.459 152 D N 1.114 121.526 120.400 0.019 0.000 2.144 152 D HA -0.099 4.541 4.640 -0.001 0.000 0.200 152 D C 1.923 178.223 176.300 -0.001 0.000 0.978 152 D CA 1.373 55.403 54.000 0.050 0.000 0.833 152 D CB -0.389 40.421 40.800 0.016 0.000 0.961 152 D HN 0.333 nan 8.370 nan 0.000 0.470 153 A N 0.809 123.545 122.820 -0.140 0.000 1.908 153 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 153 A C 2.347 179.853 177.584 -0.130 0.000 1.181 153 A CA 1.055 52.921 52.037 -0.285 0.000 0.627 153 A CB -0.870 17.600 19.000 -0.883 0.000 0.818 153 A HN 0.209 nan 8.150 nan 0.000 0.445 154 L N -2.263 118.890 121.223 -0.117 0.000 2.083 154 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 154 L C 2.574 179.453 176.870 0.015 0.000 1.083 154 L CA 1.621 56.424 54.840 -0.063 0.000 0.752 154 L CB -0.521 41.530 42.059 -0.013 0.000 0.899 154 L HN 0.600 nan 8.230 nan 0.000 0.433 155 Y N 0.099 120.364 120.300 -0.057 0.000 2.184 155 Y HA -0.236 4.314 4.550 -0.001 0.000 0.290 155 Y C 2.280 178.159 175.900 -0.035 0.000 1.129 155 Y CA 1.228 59.301 58.100 -0.045 0.000 1.144 155 Y CB -0.263 38.175 38.460 -0.037 0.000 0.995 155 Y HN 0.021 nan 8.280 nan 0.000 0.513 156 L N 0.606 121.721 121.223 -0.180 0.000 1.990 156 L HA -0.103 4.236 4.340 -0.001 0.000 0.213 156 L C 2.486 179.238 176.870 -0.197 0.000 1.072 156 L CA 2.416 57.107 54.840 -0.249 0.000 0.755 156 L CB -1.489 40.483 42.059 -0.145 0.000 0.889 156 L HN 0.345 nan 8.230 nan 0.000 0.432 157 G N -0.802 107.984 108.800 -0.023 0.000 2.553 157 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.218 157 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.218 157 G C 1.697 176.551 174.900 -0.076 0.000 1.195 157 G CA 1.157 46.283 45.100 0.043 0.000 0.779 157 G HN 0.430 nan 8.290 nan 0.000 0.577 158 K N -0.244 120.065 120.400 -0.151 0.000 1.980 158 K HA -0.216 4.104 4.320 -0.001 0.000 0.223 158 K C 2.600 179.087 176.600 -0.187 0.000 1.052 158 K CA 1.763 57.941 56.287 -0.183 0.000 0.974 158 K CB -0.253 32.123 32.500 -0.206 0.000 0.734 158 K HN 0.137 nan 8.250 nan 0.000 0.447 159 R N 1.246 121.541 120.500 -0.341 0.000 2.134 159 R HA -0.175 4.164 4.340 -0.001 0.000 0.248 159 R C 2.129 178.352 176.300 -0.130 0.000 1.143 159 R CA 2.425 58.355 56.100 -0.283 0.000 0.957 159 R CB -0.739 29.242 30.300 -0.532 0.000 0.867 159 R HN 0.205 nan 8.270 nan 0.000 0.441 160 S N 0.553 116.172 115.700 -0.135 0.000 2.365 160 S HA -0.162 4.308 4.470 -0.001 0.000 0.221 160 S C 1.965 176.560 174.600 -0.007 0.000 1.037 160 S CA 1.490 59.655 58.200 -0.058 0.000 1.060 160 S CB -0.478 62.683 63.200 -0.065 0.000 0.974 160 S HN 0.255 nan 8.310 nan 0.000 0.427 161 I N 1.572 122.134 120.570 -0.014 0.000 2.236 161 I HA -0.186 3.984 4.170 -0.001 0.000 0.249 161 I C 2.389 178.518 176.117 0.019 0.000 1.102 161 I CA 1.146 62.453 61.300 0.011 0.000 1.365 161 I CB -1.152 36.850 38.000 0.004 0.000 1.051 161 I HN 0.269 nan 8.210 nan 0.000 0.420 162 L N 1.428 122.654 121.223 0.005 0.000 2.083 162 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 162 L C 2.603 179.528 176.870 0.092 0.000 1.083 162 L CA 2.156 57.012 54.840 0.027 0.000 0.752 162 L CB -0.769 41.294 42.059 0.007 0.000 0.899 162 L HN 0.165 nan 8.230 nan 0.000 0.433 163 A N -0.100 122.798 122.820 0.129 0.000 1.865 163 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 163 A C 2.512 180.125 177.584 0.047 0.000 1.191 163 A CA 2.231 54.381 52.037 0.189 0.000 0.623 163 A CB -1.409 17.685 19.000 0.157 0.000 0.826 163 A HN 0.617 nan 8.150 nan 0.000 0.444 164 A N -0.134 122.708 122.820 0.037 0.000 1.892 164 A HA 0.047 4.367 4.320 -0.001 0.000 0.218 164 A C 2.563 180.082 177.584 -0.108 0.000 1.188 164 A CA 2.689 54.704 52.037 -0.036 0.000 0.631 164 A CB -1.268 17.813 19.000 0.135 0.000 0.822 164 A HN 1.262 nan 8.150 nan 0.000 0.447 165 A N -0.933 121.873 122.820 -0.023 0.000 1.892 165 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 165 A C 2.085 179.637 177.584 -0.054 0.000 1.188 165 A CA 2.502 54.520 52.037 -0.031 0.000 0.631 165 A CB -0.978 18.015 19.000 -0.012 0.000 0.822 165 A HN 0.794 nan 8.150 nan 0.000 0.447 166 H N -0.281 118.692 119.070 -0.161 0.000 2.270 166 H HA -0.058 4.497 4.556 -0.001 0.000 0.299 166 H C 2.288 177.477 175.328 -0.231 0.000 1.077 166 H CA 2.197 58.126 56.048 -0.198 0.000 1.294 166 H CB -0.074 29.631 29.762 -0.095 0.000 1.371 166 H HN 0.327 nan 8.280 nan 0.000 0.491 167 R N 0.281 120.523 120.500 -0.430 0.000 2.052 167 R HA -0.024 4.315 4.340 -0.001 0.000 0.226 167 R C 0.487 176.528 176.300 -0.431 0.000 1.145 167 R CA 0.635 56.369 56.100 -0.610 0.000 0.952 167 R CB -0.858 28.867 30.300 -0.959 0.000 0.847 167 R HN 0.418 nan 8.270 nan 0.000 0.431 168 D N 1.628 121.776 120.400 -0.420 0.000 2.357 168 D HA 0.039 4.678 4.640 -0.001 0.000 0.265 168 D C 0.908 177.153 176.300 -0.092 0.000 1.334 168 D CA 0.110 54.057 54.000 -0.088 0.000 0.984 168 D CB 1.003 41.876 40.800 0.121 0.000 1.077 168 D HN 0.153 nan 8.370 nan 0.000 0.514 169 A N 4.400 127.129 122.820 -0.152 0.000 1.915 169 A HA -0.277 4.043 4.320 -0.001 0.000 0.220 169 A C 1.488 178.887 177.584 -0.309 0.000 1.198 169 A CA 1.400 53.267 52.037 -0.284 0.000 0.647 169 A CB -0.858 17.885 19.000 -0.427 0.000 0.825 169 A HN 0.739 nan 8.150 nan 0.000 0.456 170 Y N 0.654 120.951 120.300 -0.004 0.000 2.680 170 Y HA 0.119 4.668 4.550 -0.001 0.000 0.303 170 Y C 0.810 176.710 175.900 -0.001 0.000 1.166 170 Y CA 0.573 58.673 58.100 0.001 0.000 1.344 170 Y CB -0.240 38.234 38.460 0.023 0.000 1.002 170 Y HN 0.112 nan 8.280 nan 0.000 0.537 171 S N -0.941 114.801 115.700 0.070 0.000 2.536 171 S HA 0.827 5.297 4.470 -0.001 0.000 0.298 171 S C 0.250 174.846 174.600 -0.007 0.000 1.083 171 S CA -0.297 57.932 58.200 0.048 0.000 0.995 171 S CB 2.053 65.295 63.200 0.069 0.000 1.058 171 S HN 0.461 nan 8.310 nan 0.000 0.488 172 G N -0.098 108.701 108.800 -0.002 0.000 2.350 172 G HA2 0.509 4.468 3.960 -0.001 0.000 0.282 172 G HA3 0.509 4.468 3.960 -0.001 0.000 0.282 172 G C 0.052 174.943 174.900 -0.014 0.000 1.314 172 G CA 0.197 45.285 45.100 -0.021 0.000 0.915 172 G HN 1.734 nan 8.290 nan 0.000 0.499 173 G N -1.149 107.638 108.800 -0.022 0.000 3.146 173 G HA2 0.426 4.386 3.960 -0.001 0.000 0.242 173 G HA3 0.426 4.386 3.960 -0.001 0.000 0.242 173 G C 0.480 175.387 174.900 0.012 0.000 1.853 173 G CA 1.194 46.288 45.100 -0.011 0.000 1.465 173 G HN 2.761 nan 8.290 nan 0.000 0.537 174 S N -0.856 114.864 115.700 0.033 0.000 2.556 174 S HA 0.762 5.231 4.470 -0.001 0.000 0.271 174 S C -0.889 173.757 174.600 0.078 0.000 1.135 174 S CA -0.150 58.088 58.200 0.064 0.000 0.858 174 S CB 2.468 65.711 63.200 0.072 0.000 1.114 174 S HN 1.403 nan 8.310 nan 0.000 0.468 175 V N 1.911 121.884 119.914 0.099 0.000 2.532 175 V HA 0.501 4.620 4.120 -0.001 0.000 0.295 175 V C -0.265 175.905 176.094 0.127 0.000 1.041 175 V CA -0.735 61.610 62.300 0.075 0.000 0.926 175 V CB 1.211 33.032 31.823 -0.003 0.000 0.992 175 V HN 0.962 nan 8.190 nan 0.000 0.457 176 N N 3.222 122.005 118.700 0.138 0.000 2.314 176 N HA 0.771 5.510 4.740 -0.001 0.000 0.304 176 N C -1.393 174.227 175.510 0.183 0.000 1.073 176 N CA -0.620 52.566 53.050 0.226 0.000 0.822 176 N CB 2.130 40.794 38.487 0.296 0.000 1.280 176 N HN 0.514 nan 8.380 nan 0.000 0.489 177 L N 2.464 123.771 121.223 0.141 0.000 2.410 177 L HA 0.541 4.880 4.340 -0.001 0.000 0.270 177 L C -1.532 175.385 176.870 0.079 0.000 0.983 177 L CA -0.671 54.223 54.840 0.089 0.000 0.822 177 L CB 1.287 43.335 42.059 -0.019 0.000 1.285 177 L HN 0.554 nan 8.230 nan 0.000 0.409 178 Y N 1.042 121.400 120.300 0.097 0.000 2.524 178 Y HA 0.440 4.990 4.550 -0.001 0.000 0.347 178 Y C -0.507 175.425 175.900 0.054 0.000 1.005 178 Y CA -0.703 57.472 58.100 0.125 0.000 1.025 178 Y CB 2.046 40.540 38.460 0.057 0.000 1.275 178 Y HN 0.469 nan 8.280 nan 0.000 0.460 179 H N 1.578 120.727 119.070 0.132 0.000 2.622 179 H HA 0.831 5.386 4.556 -0.001 0.000 0.363 179 H C -1.808 173.652 175.328 0.220 0.000 1.151 179 H CA -0.994 55.090 56.048 0.061 0.000 1.184 179 H CB 1.695 31.403 29.762 -0.090 0.000 1.643 179 H HN 0.507 nan 8.280 nan 0.000 0.531 180 V N 3.737 123.642 119.914 -0.015 0.000 2.604 180 V HA 0.381 4.501 4.120 -0.001 0.000 0.305 180 V C 0.013 176.034 176.094 -0.123 0.000 1.043 180 V CA -0.611 61.679 62.300 -0.016 0.000 0.888 180 V CB 1.535 33.465 31.823 0.178 0.000 0.995 180 V HN 0.979 nan 8.190 nan 0.000 0.429 181 T N -0.557 113.958 114.554 -0.065 0.000 2.804 181 T HA 0.423 4.772 4.350 -0.001 0.000 0.290 181 T C 0.723 175.317 174.700 -0.176 0.000 1.099 181 T CA -0.257 61.822 62.100 -0.034 0.000 1.011 181 T CB 1.952 70.725 68.868 -0.159 0.000 1.291 181 T HN 0.651 nan 8.240 nan 0.000 0.523 182 E N 0.283 120.107 120.200 -0.627 0.000 2.273 182 E HA -0.192 4.157 4.350 -0.001 0.000 0.198 182 E C 0.657 177.201 176.600 -0.094 0.000 1.002 182 E CA 1.806 57.852 56.400 -0.589 0.000 0.828 182 E CB -0.206 29.105 29.700 -0.648 0.000 0.747 182 E HN 0.632 nan 8.360 nan 0.000 0.491 183 D N -0.765 119.598 120.400 -0.062 0.000 2.395 183 D HA 0.225 4.864 4.640 -0.001 0.000 0.213 183 D C 0.664 176.803 176.300 -0.270 0.000 1.110 183 D CA 0.592 54.611 54.000 0.033 0.000 0.835 183 D CB 1.088 41.859 40.800 -0.049 0.000 0.965 183 D HN 0.259 nan 8.370 nan 0.000 0.505 184 G N 1.412 110.019 108.800 -0.322 0.000 2.354 184 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.582 184 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.582 184 G C -1.286 173.441 174.900 -0.287 0.000 1.316 184 G CA -0.827 43.865 45.100 -0.681 0.000 0.995 184 G HN 0.125 nan 8.290 nan 0.000 0.573 185 W N -0.521 120.657 121.300 -0.203 0.000 2.436 185 W HA 0.787 5.446 4.660 -0.001 0.000 0.347 185 W C -0.468 176.077 176.519 0.042 0.000 1.136 185 W CA -1.351 55.963 57.345 -0.051 0.000 1.286 185 W CB 0.614 30.080 29.460 0.010 0.000 1.253 185 W HN 0.587 nan 8.180 nan 0.000 0.617 186 I N 2.183 123.106 120.570 0.589 0.000 2.534 186 I HA 0.164 4.333 4.170 -0.001 0.000 0.288 186 I C -0.946 175.613 176.117 0.737 0.000 1.077 186 I CA -1.181 60.461 61.300 0.569 0.000 1.051 186 I CB 1.462 39.698 38.000 0.394 0.000 1.234 186 I HN 0.290 nan 8.210 nan 0.000 0.425 187 Y N 5.313 125.892 120.300 0.465 0.000 2.411 187 Y HA 0.211 4.760 4.550 -0.001 0.000 0.333 187 Y C 0.299 176.330 175.900 0.220 0.000 1.186 187 Y CA -0.045 58.064 58.100 0.015 0.000 1.381 187 Y CB 0.378 38.797 38.460 -0.068 0.000 1.273 187 Y HN 0.514 nan 8.280 nan 0.000 0.546 188 H N 4.540 123.358 119.070 -0.420 0.000 2.528 188 H HA 0.289 4.845 4.556 -0.001 0.000 0.256 188 H C 0.937 175.941 175.328 -0.540 0.000 1.204 188 H CA -0.142 55.705 56.048 -0.336 0.000 0.955 188 H CB 0.054 29.771 29.762 -0.075 0.000 1.817 188 H HN 1.011 nan 8.280 nan 0.000 0.579 189 G N 1.759 109.811 108.800 -1.246 0.000 2.740 189 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.250 189 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.250 189 G C -0.391 174.269 174.900 -0.400 0.000 1.358 189 G CA -0.337 44.177 45.100 -0.977 0.000 0.897 189 G HN 0.523 nan 8.290 nan 0.000 0.567 190 N N 0.101 118.714 118.700 -0.145 0.000 2.361 190 N HA 0.465 5.205 4.740 -0.001 0.000 0.302 190 N C -0.933 174.568 175.510 -0.016 0.000 1.074 190 N CA -0.470 52.634 53.050 0.089 0.000 0.850 190 N CB 0.792 39.333 38.487 0.091 0.000 1.228 190 N HN 0.623 nan 8.380 nan 0.000 0.491 191 H N 1.144 120.215 119.070 0.001 0.000 2.906 191 H HA 0.070 4.626 4.556 -0.001 0.000 0.324 191 H C -1.163 174.175 175.328 0.017 0.000 0.973 191 H CA -0.730 55.322 56.048 0.007 0.000 1.321 191 H CB 1.547 31.315 29.762 0.010 0.000 1.535 191 H HN 0.627 nan 8.280 nan 0.000 0.518 192 D N 2.949 123.407 120.400 0.097 0.000 2.434 192 D HA -0.036 4.603 4.640 -0.001 0.000 0.252 192 D C 1.106 177.452 176.300 0.076 0.000 1.185 192 D CA -0.032 54.010 54.000 0.069 0.000 0.886 192 D CB 1.267 42.096 40.800 0.048 0.000 1.148 192 D HN 0.191 nan 8.370 nan 0.000 0.483 193 V N 4.616 124.558 119.914 0.048 0.000 2.287 193 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 193 V C 2.430 178.527 176.094 0.005 0.000 1.053 193 V CA 2.231 64.544 62.300 0.021 0.000 1.027 193 V CB -1.111 30.703 31.823 -0.015 0.000 0.646 193 V HN 0.839 nan 8.190 nan 0.000 0.447 194 G N -0.276 108.522 108.800 -0.004 0.000 2.586 194 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.218 194 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.218 194 G C 1.419 176.395 174.900 0.126 0.000 1.216 194 G CA 1.274 46.378 45.100 0.006 0.000 0.786 194 G HN 0.579 nan 8.290 nan 0.000 0.583 195 E N -0.157 120.142 120.200 0.165 0.000 2.038 195 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 195 E C 2.463 179.186 176.600 0.204 0.000 1.000 195 E CA 1.060 57.591 56.400 0.219 0.000 0.803 195 E CB -0.305 29.474 29.700 0.132 0.000 0.750 195 E HN 0.303 nan 8.360 nan 0.000 0.448 196 L N 0.908 122.211 121.223 0.133 0.000 2.013 196 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 196 L C 2.156 179.052 176.870 0.044 0.000 1.073 196 L CA 1.689 56.592 54.840 0.105 0.000 0.753 196 L CB -0.675 41.445 42.059 0.101 0.000 0.890 196 L HN 0.125 nan 8.230 nan 0.000 0.432 197 F N -0.536 119.304 119.950 -0.183 0.000 2.024 197 F HA -0.353 4.174 4.527 -0.001 0.000 0.296 197 F C 2.051 177.679 175.800 -0.286 0.000 1.137 197 F CA 2.420 60.179 58.000 -0.403 0.000 1.200 197 F CB -0.969 37.595 39.000 -0.726 0.000 0.954 197 F HN 0.177 nan 8.300 nan 0.000 0.497 198 W N 0.975 122.393 121.300 0.195 0.000 2.290 198 W HA -0.279 4.380 4.660 -0.000 0.000 0.311 198 W C 2.526 179.020 176.519 -0.041 0.000 1.238 198 W CA 1.485 58.894 57.345 0.107 0.000 1.255 198 W CB -0.418 29.119 29.460 0.128 0.000 1.145 198 W HN 0.004 nan 8.180 nan 0.000 0.506 199 K N 0.015 120.523 120.400 0.181 0.000 1.973 199 K HA -0.186 4.134 4.320 -0.001 0.000 0.212 199 K C 1.759 178.372 176.600 0.022 0.000 1.047 199 K CA 2.015 58.359 56.287 0.096 0.000 0.937 199 K CB -1.209 31.345 32.500 0.090 0.000 0.721 199 K HN 0.084 nan 8.250 nan 0.000 0.440 200 V N 2.274 122.166 119.914 -0.036 0.000 2.231 200 V HA -0.317 3.802 4.120 -0.001 0.000 0.250 200 V C 2.526 178.593 176.094 -0.046 0.000 1.058 200 V CA 2.199 64.484 62.300 -0.025 0.000 1.022 200 V CB -0.724 31.075 31.823 -0.039 0.000 0.640 200 V HN 0.419 nan 8.190 nan 0.000 0.445 201 K N -0.198 120.084 120.400 -0.196 0.000 2.173 201 K HA -0.314 4.006 4.320 -0.001 0.000 0.207 201 K C 2.100 178.708 176.600 0.012 0.000 1.046 201 K CA 2.168 58.395 56.287 -0.100 0.000 0.929 201 K CB -0.084 32.261 32.500 -0.258 0.000 0.720 201 K HN 0.512 nan 8.250 nan 0.000 0.453 202 E N 0.994 121.210 120.200 0.028 0.000 2.005 202 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 202 E C 1.717 178.333 176.600 0.027 0.000 0.987 202 E CA 1.830 58.260 56.400 0.050 0.000 0.814 202 E CB -0.161 29.579 29.700 0.066 0.000 0.772 202 E HN 0.312 nan 8.360 nan 0.000 0.453 203 E N 0.450 120.660 120.200 0.017 0.000 2.023 203 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 203 E C 2.105 178.705 176.600 0.000 0.000 1.003 203 E CA 1.586 57.986 56.400 -0.000 0.000 0.809 203 E CB -0.209 29.480 29.700 -0.018 0.000 0.755 203 E HN 0.329 nan 8.360 nan 0.000 0.449 204 E N -0.973 119.236 120.200 0.015 0.000 2.338 204 E HA -0.135 4.215 4.350 -0.001 0.000 0.197 204 E C 1.159 177.766 176.600 0.011 0.000 1.007 204 E CA 0.732 57.145 56.400 0.023 0.000 0.849 204 E CB -0.098 29.642 29.700 0.066 0.000 0.774 204 E HN 0.384 nan 8.360 nan 0.000 0.506 205 G N 0.548 109.357 108.800 0.016 0.000 2.284 205 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.261 205 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.261 205 G C 0.535 175.439 174.900 0.007 0.000 0.997 205 G CA 0.738 45.847 45.100 0.015 0.000 0.621 205 G HN 0.546 nan 8.290 nan 0.000 0.534 206 S N -0.745 114.945 115.700 -0.017 0.000 2.606 206 S HA 0.567 5.036 4.470 -0.001 0.000 0.257 206 S C 0.630 175.216 174.600 -0.023 0.000 1.327 206 S CA 0.650 58.787 58.200 -0.104 0.000 0.984 206 S CB 0.585 63.648 63.200 -0.228 0.000 0.941 206 S HN 1.383 nan 8.310 nan 0.000 0.576 207 F N -0.589 119.321 119.950 -0.066 0.000 3.023 207 F HA -0.181 4.346 4.527 -0.001 0.000 0.297 207 F C 1.140 176.944 175.800 0.008 0.000 0.858 207 F CA 0.459 58.426 58.000 -0.054 0.000 1.222 207 F CB -2.605 36.266 39.000 -0.215 0.000 1.263 207 F HN 0.825 nan 8.300 nan 0.000 0.565 208 N N 1.540 120.300 118.700 0.100 0.000 2.013 208 N HA -0.263 4.477 4.740 -0.001 0.000 0.195 208 N C 1.759 177.350 175.510 0.135 0.000 1.051 208 N CA 2.210 55.321 53.050 0.102 0.000 0.851 208 N CB -0.351 38.167 38.487 0.053 0.000 1.044 208 N HN 0.518 nan 8.380 nan 0.000 0.422 209 N N -0.504 118.271 118.700 0.125 0.000 2.202 209 N HA -0.186 4.553 4.740 -0.001 0.000 0.197 209 N C -0.630 174.975 175.510 0.159 0.000 0.995 209 N CA 1.128 54.256 53.050 0.130 0.000 0.894 209 N CB -0.308 38.258 38.487 0.132 0.000 1.010 209 N HN 0.092 nan 8.380 nan 0.000 0.453 210 V N 2.090 122.132 119.914 0.214 0.000 2.479 210 V HA 0.087 4.207 4.120 -0.001 0.000 0.281 210 V C 0.353 176.574 176.094 0.213 0.000 1.031 210 V CA -0.464 61.968 62.300 0.219 0.000 1.038 210 V CB -0.316 31.668 31.823 0.269 0.000 0.981 210 V HN 0.199 nan 8.190 nan 0.000 0.478 211 I N 3.761 124.441 120.570 0.182 0.000 2.752 211 I HA 0.609 4.779 4.170 -0.001 0.000 0.287 211 I C 1.033 177.286 176.117 0.227 0.000 1.188 211 I CA 0.957 62.357 61.300 0.167 0.000 1.427 211 I CB -0.866 37.207 38.000 0.121 0.000 1.365 211 I HN 0.964 nan 8.210 nan 0.000 0.585 212 G N 0.000 108.898 108.800 0.164 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 212 G CA 0.000 45.176 45.100 0.127 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925