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 1uwf_1_A DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.693 175.800 -0.178 0.000 0.967 1 F CA 0.000 57.873 58.000 -0.211 0.000 1.383 1 F CB 0.000 38.922 39.000 -0.130 0.000 1.145 2 A N 3.452 125.667 122.820 -1.007 0.000 2.602 2 A HA 0.893 5.216 4.320 0.004 0.000 0.290 2 A C -1.640 175.532 177.584 -0.687 0.000 1.114 2 A CA -0.587 51.147 52.037 -0.504 0.000 0.683 2 A CB 1.376 20.305 19.000 -0.118 0.000 1.281 2 A HN 1.027 nan 8.150 nan 0.000 0.416 3 c N -0.078 118.409 118.600 -0.190 0.000 2.971 3 c HA 0.942 5.515 4.570 0.004 0.000 0.310 3 c C -0.512 173.720 174.090 0.237 0.000 1.285 3 c CA -0.696 55.623 56.329 -0.017 0.000 1.593 3 c CB 1.959 44.549 42.510 0.133 0.000 2.076 3 c HN 1.097 nan 8.230 nan 0.000 0.472 4 K N -0.433 120.125 120.400 0.264 0.000 2.556 4 K HA 0.754 5.076 4.320 0.004 0.000 0.274 4 K C -0.779 175.989 176.600 0.280 0.000 0.966 4 K CA -0.306 56.145 56.287 0.274 0.000 0.865 4 K CB 1.468 34.072 32.500 0.174 0.000 1.444 4 K HN 0.754 nan 8.250 nan 0.000 0.433 5 T N -2.075 112.638 114.554 0.267 0.000 2.897 5 T HA 0.478 4.830 4.350 0.004 0.000 0.278 5 T C 1.391 176.239 174.700 0.245 0.000 0.981 5 T CA -0.281 61.960 62.100 0.234 0.000 0.973 5 T CB 1.424 70.429 68.868 0.227 0.000 1.092 5 T HN 0.686 nan 8.240 nan 0.000 0.543 6 A N 1.719 124.698 122.820 0.265 0.000 1.948 6 A HA -0.172 4.150 4.320 0.004 0.000 0.220 6 A C 2.014 179.664 177.584 0.109 0.000 1.177 6 A CA 2.203 54.364 52.037 0.208 0.000 0.636 6 A CB -1.357 17.767 19.000 0.206 0.000 0.815 6 A HN 0.986 nan 8.150 nan 0.000 0.449 7 N N -1.547 117.228 118.700 0.126 0.000 2.398 7 N HA 0.288 5.031 4.740 0.004 0.000 0.188 7 N C 0.966 176.525 175.510 0.081 0.000 1.122 7 N CA 1.332 54.438 53.050 0.093 0.000 0.866 7 N CB -0.081 38.471 38.487 0.109 0.000 0.970 7 N HN 0.839 nan 8.380 nan 0.000 0.462 8 G N -1.326 107.530 108.800 0.093 0.000 2.213 8 G HA2 -0.270 3.693 3.960 0.004 0.000 0.236 8 G HA3 -0.270 3.693 3.960 0.004 0.000 0.236 8 G C 0.089 175.054 174.900 0.108 0.000 0.991 8 G CA 0.225 45.373 45.100 0.078 0.000 0.629 8 G HN 0.458 nan 8.290 nan 0.000 0.517 9 T N 1.817 116.456 114.554 0.141 0.000 2.908 9 T HA 0.500 4.852 4.350 0.004 0.000 0.301 9 T C 0.569 175.382 174.700 0.188 0.000 1.019 9 T CA 1.038 63.229 62.100 0.152 0.000 1.152 9 T CB 1.380 70.359 68.868 0.186 0.000 0.966 9 T HN 1.495 nan 8.240 nan 0.000 0.540 10 A N 3.536 126.442 122.820 0.143 0.000 2.384 10 A HA 0.838 5.161 4.320 0.004 0.000 0.312 10 A C -0.620 177.026 177.584 0.103 0.000 1.113 10 A CA -0.899 51.234 52.037 0.160 0.000 0.779 10 A CB 1.164 20.235 19.000 0.119 0.000 1.307 10 A HN 0.821 nan 8.150 nan 0.000 0.436 11 I N 2.439 123.087 120.570 0.130 0.000 2.410 11 I HA 0.356 4.529 4.170 0.004 0.000 0.286 11 I C -2.177 174.007 176.117 0.111 0.000 1.009 11 I CA -1.974 59.342 61.300 0.026 0.000 1.111 11 I CB 2.374 40.351 38.000 -0.038 0.000 1.262 11 I HN 0.536 nan 8.210 nan 0.000 0.443 12 P HA 0.255 nan 4.420 nan 0.000 0.289 12 P C -0.010 177.284 177.300 -0.010 0.000 1.299 12 P CA -0.443 62.660 63.100 0.005 0.000 0.766 12 P CB 1.125 32.796 31.700 -0.049 0.000 1.226 13 I N -0.208 120.359 120.570 -0.006 0.000 2.826 13 I HA -0.006 4.167 4.170 0.004 0.000 0.295 13 I C 1.730 177.640 176.117 -0.346 0.000 1.213 13 I CA 2.029 63.313 61.300 -0.027 0.000 1.436 13 I CB -0.783 37.217 38.000 -0.000 0.000 1.348 13 I HN 0.835 nan 8.210 nan 0.000 0.570 14 G N 3.457 111.781 108.800 -0.793 0.000 2.195 14 G HA2 -0.011 3.952 3.960 0.004 0.000 0.224 14 G HA3 -0.011 3.952 3.960 0.004 0.000 0.224 14 G C 0.593 174.728 174.900 -1.274 0.000 0.990 14 G CA -0.195 43.881 45.100 -1.707 0.000 0.639 14 G HN 1.615 nan 8.290 nan 0.000 0.514 15 G N -1.251 106.873 108.800 -1.127 0.000 2.725 15 G HA2 0.487 4.450 3.960 0.004 0.000 0.220 15 G HA3 0.487 4.450 3.960 0.004 0.000 0.220 15 G C 0.986 175.340 174.900 -0.909 0.000 1.357 15 G CA 0.811 44.960 45.100 -1.585 0.000 0.866 15 G HN 2.690 nan 8.290 nan 0.000 0.548 16 G N -2.129 106.207 108.800 -0.773 0.000 2.439 16 G HA2 0.708 4.671 3.960 0.004 0.000 0.186 16 G HA3 0.708 4.671 3.960 0.004 0.000 0.186 16 G C -0.160 174.471 174.900 -0.447 0.000 1.260 16 G CA 1.089 45.906 45.100 -0.471 0.000 1.020 16 G HN 2.908 nan 8.290 nan 0.000 0.470 17 S N -1.021 114.461 115.700 -0.363 0.000 2.579 17 S HA 1.022 5.494 4.470 0.004 0.000 0.272 17 S C -0.531 173.898 174.600 -0.286 0.000 1.141 17 S CA 0.516 58.503 58.200 -0.354 0.000 0.843 17 S CB 1.709 64.779 63.200 -0.216 0.000 1.122 17 S HN 2.616 nan 8.310 nan 0.000 0.468 18 A N 1.380 124.047 122.820 -0.254 0.000 2.605 18 A HA 0.753 5.076 4.320 0.004 0.000 0.294 18 A C -1.654 175.980 177.584 0.083 0.000 1.062 18 A CA -0.954 51.050 52.037 -0.054 0.000 0.682 18 A CB 1.031 20.034 19.000 0.005 0.000 1.278 18 A HN 0.713 nan 8.150 nan 0.000 0.410 19 N N -0.028 118.729 118.700 0.095 0.000 2.498 19 N HA 0.584 5.327 4.740 0.004 0.000 0.287 19 N C -0.972 174.504 175.510 -0.057 0.000 1.097 19 N CA -0.233 52.823 53.050 0.010 0.000 0.973 19 N CB 1.814 40.215 38.487 -0.144 0.000 1.153 19 N HN 0.391 nan 8.380 nan 0.000 0.472 20 V N 2.596 122.430 119.914 -0.134 0.000 2.483 20 V HA 0.340 4.463 4.120 0.004 0.000 0.297 20 V C -1.080 174.865 176.094 -0.248 0.000 1.027 20 V CA -0.746 61.512 62.300 -0.071 0.000 0.855 20 V CB 0.536 32.404 31.823 0.074 0.000 0.995 20 V HN 0.484 nan 8.190 nan 0.000 0.424 21 Y N 3.941 124.333 120.300 0.153 0.000 2.328 21 Y HA 0.651 5.205 4.550 0.006 0.000 0.337 21 Y C 0.268 176.219 175.900 0.086 0.000 1.008 21 Y CA -0.892 57.286 58.100 0.130 0.000 1.129 21 Y CB 1.895 40.409 38.460 0.090 0.000 1.185 21 Y HN 0.542 nan 8.280 nan 0.000 0.476 22 V N 0.419 120.439 119.914 0.176 0.000 2.680 22 V HA 0.592 4.714 4.120 0.004 0.000 0.309 22 V C -0.743 175.401 176.094 0.083 0.000 1.052 22 V CA -1.159 61.198 62.300 0.096 0.000 0.908 22 V CB 1.908 33.748 31.823 0.028 0.000 1.001 22 V HN 0.675 nan 8.190 nan 0.000 0.431 23 N N 3.900 122.634 118.700 0.056 0.000 2.455 23 N HA 0.631 5.374 4.740 0.004 0.000 0.280 23 N C -0.794 174.725 175.510 0.015 0.000 1.055 23 N CA -0.144 52.931 53.050 0.042 0.000 0.961 23 N CB 1.799 40.308 38.487 0.036 0.000 1.121 23 N HN 0.712 nan 8.380 nan 0.000 0.476 24 L N 0.905 122.136 121.223 0.013 0.000 2.342 24 L HA 0.594 4.936 4.340 0.004 0.000 0.271 24 L C 0.639 177.512 176.870 0.006 0.000 1.008 24 L CA -1.344 53.492 54.840 -0.008 0.000 0.818 24 L CB 1.393 43.440 42.059 -0.020 0.000 1.296 24 L HN 0.404 nan 8.230 nan 0.000 0.427 25 A N 3.204 126.025 122.820 0.001 0.000 2.566 25 A HA 0.160 4.483 4.320 0.004 0.000 0.245 25 A C -1.351 176.253 177.584 0.033 0.000 1.056 25 A CA -0.630 51.417 52.037 0.016 0.000 0.757 25 A CB -0.370 18.640 19.000 0.018 0.000 0.979 25 A HN 0.667 nan 8.150 nan 0.000 0.508 26 P HA -0.031 nan 4.420 nan 0.000 0.219 26 P C 0.108 177.440 177.300 0.052 0.000 1.150 26 P CA 1.055 64.180 63.100 0.042 0.000 0.814 26 P CB 0.077 31.797 31.700 0.033 0.000 0.787 27 V N 0.889 120.832 119.914 0.049 0.000 2.483 27 V HA 0.295 4.417 4.120 0.004 0.000 0.297 27 V C -0.289 175.841 176.094 0.061 0.000 1.027 27 V CA -0.726 61.605 62.300 0.053 0.000 0.855 27 V CB 2.596 34.442 31.823 0.037 0.000 0.995 27 V HN -0.274 nan 8.190 nan 0.000 0.424 28 V N 4.835 124.796 119.914 0.080 0.000 2.525 28 V HA 0.478 4.601 4.120 0.004 0.000 0.299 28 V C -0.162 175.967 176.094 0.058 0.000 1.034 28 V CA -0.842 61.512 62.300 0.090 0.000 0.863 28 V CB 1.903 33.827 31.823 0.168 0.000 0.999 28 V HN 0.829 nan 8.190 nan 0.000 0.423 29 N N 1.862 120.585 118.700 0.039 0.000 2.493 29 N HA 0.453 5.196 4.740 0.004 0.000 0.275 29 N C -0.290 175.222 175.510 0.002 0.000 1.186 29 N CA -0.412 52.647 53.050 0.014 0.000 0.978 29 N CB 2.259 40.754 38.487 0.014 0.000 1.184 29 N HN 0.397 nan 8.380 nan 0.000 0.487 30 V N 0.655 120.557 119.914 -0.020 0.000 2.673 30 V HA 0.216 4.338 4.120 0.004 0.000 0.303 30 V C 1.417 177.509 176.094 -0.004 0.000 1.046 30 V CA 1.048 63.330 62.300 -0.030 0.000 1.126 30 V CB 0.387 32.187 31.823 -0.039 0.000 0.934 30 V HN 1.060 nan 8.190 nan 0.000 0.487 31 G N 3.525 112.328 108.800 0.006 0.000 2.176 31 G HA2 -0.178 3.785 3.960 0.004 0.000 0.232 31 G HA3 -0.178 3.785 3.960 0.004 0.000 0.232 31 G C -0.015 174.904 174.900 0.032 0.000 0.986 31 G CA 0.181 45.292 45.100 0.018 0.000 0.643 31 G HN 0.660 nan 8.290 nan 0.000 0.522 32 Q N -0.442 119.384 119.800 0.043 0.000 2.458 32 Q HA 0.553 4.896 4.340 0.004 0.000 0.282 32 Q C -0.505 175.547 176.000 0.086 0.000 1.106 32 Q CA -0.827 55.011 55.803 0.057 0.000 0.814 32 Q CB 1.415 30.183 28.738 0.050 0.000 1.425 32 Q HN 0.347 nan 8.270 nan 0.000 0.437 33 N N 0.536 119.288 118.700 0.087 0.000 2.443 33 N HA 0.447 5.190 4.740 0.004 0.000 0.295 33 N C -1.489 174.060 175.510 0.065 0.000 1.076 33 N CA -0.531 52.580 53.050 0.101 0.000 0.919 33 N CB 1.149 39.704 38.487 0.113 0.000 1.176 33 N HN 0.199 nan 8.380 nan 0.000 0.487 34 L N 3.328 124.586 121.223 0.059 0.000 2.295 34 L HA 0.413 4.756 4.340 0.004 0.000 0.281 34 L C -1.260 175.522 176.870 -0.147 0.000 1.018 34 L CA -0.595 54.234 54.840 -0.019 0.000 0.841 34 L CB 1.081 43.132 42.059 -0.014 0.000 1.218 34 L HN 0.223 nan 8.230 nan 0.000 0.424 35 V N 6.189 125.976 119.914 -0.211 0.000 2.350 35 V HA 0.354 4.477 4.120 0.004 0.000 0.276 35 V C -0.120 175.784 176.094 -0.316 0.000 1.028 35 V CA -0.602 61.457 62.300 -0.402 0.000 0.860 35 V CB 1.531 33.063 31.823 -0.484 0.000 0.990 35 V HN 0.475 nan 8.190 nan 0.000 0.453 36 V N 4.061 123.773 119.914 -0.338 0.000 2.270 36 V HA 0.253 4.376 4.120 0.004 0.000 0.263 36 V C -0.026 175.919 176.094 -0.248 0.000 1.066 36 V CA -0.473 61.680 62.300 -0.246 0.000 0.857 36 V CB 1.117 32.803 31.823 -0.230 0.000 1.099 36 V HN 0.882 nan 8.190 nan 0.000 0.476 37 D N 4.587 124.865 120.400 -0.204 0.000 2.393 37 D HA 0.198 4.840 4.640 0.004 0.000 0.232 37 D C 0.833 177.045 176.300 -0.147 0.000 1.192 37 D CA -0.411 53.485 54.000 -0.173 0.000 0.882 37 D CB 1.206 41.924 40.800 -0.137 0.000 1.038 37 D HN 0.189 nan 8.370 nan 0.000 0.499 38 L N 3.009 124.128 121.223 -0.172 0.000 2.552 38 L HA -0.047 4.296 4.340 0.004 0.000 0.227 38 L C 2.245 178.979 176.870 -0.227 0.000 1.146 38 L CA 0.632 55.365 54.840 -0.179 0.000 0.858 38 L CB -1.475 40.477 42.059 -0.180 0.000 0.969 38 L HN 0.478 nan 8.230 nan 0.000 0.451 39 S N -0.724 114.851 115.700 -0.209 0.000 2.442 39 S HA -0.140 4.333 4.470 0.004 0.000 0.236 39 S C 1.713 176.122 174.600 -0.318 0.000 1.007 39 S CA 1.410 59.463 58.200 -0.245 0.000 0.965 39 S CB -0.616 62.497 63.200 -0.145 0.000 0.773 39 S HN 0.565 nan 8.310 nan 0.000 0.504 40 T N -2.741 111.707 114.554 -0.177 0.000 3.086 40 T HA 0.319 4.672 4.350 0.004 0.000 0.250 40 T C 1.408 176.143 174.700 0.058 0.000 1.074 40 T CA -0.318 61.784 62.100 0.003 0.000 0.988 40 T CB 0.219 69.121 68.868 0.056 0.000 0.988 40 T HN 0.240 nan 8.240 nan 0.000 0.530 41 Q N 0.351 120.053 119.800 -0.163 0.000 2.477 41 Q HA 0.472 4.815 4.340 0.004 0.000 0.252 41 Q C 0.400 176.302 176.000 -0.163 0.000 0.869 41 Q CA 0.395 56.172 55.803 -0.044 0.000 0.969 41 Q CB 1.130 29.832 28.738 -0.061 0.000 1.144 41 Q HN 0.544 nan 8.270 nan 0.000 0.577 42 I N 1.187 121.437 120.570 -0.532 0.000 2.406 42 I HA 0.375 4.548 4.170 0.004 0.000 0.290 42 I C -1.107 174.577 176.117 -0.721 0.000 0.999 42 I CA -0.675 60.288 61.300 -0.563 0.000 1.124 42 I CB 1.206 38.772 38.000 -0.724 0.000 1.289 42 I HN -0.196 nan 8.210 nan 0.000 0.441 43 F N 4.357 124.260 119.950 -0.080 0.000 2.565 43 F HA 0.672 5.203 4.527 0.007 0.000 0.313 43 F C -0.099 175.682 175.800 -0.032 0.000 1.091 43 F CA -0.700 57.310 58.000 0.017 0.000 0.915 43 F CB 1.752 40.772 39.000 0.034 0.000 1.208 43 F HN 0.343 nan 8.300 nan 0.000 0.453 44 c N 1.329 120.016 118.600 0.145 0.000 3.154 44 c HA 0.780 5.352 4.570 0.004 0.000 0.312 44 c C -0.957 173.140 174.090 0.012 0.000 1.349 44 c CA -0.657 55.556 56.329 -0.194 0.000 1.518 44 c CB 2.393 44.467 42.510 -0.728 0.000 1.934 44 c HN 0.989 nan 8.230 nan 0.000 0.462 45 H N 0.360 119.231 119.070 -0.332 0.000 3.008 45 H HA 0.474 5.032 4.556 0.005 0.000 0.354 45 H C -1.750 173.538 175.328 -0.066 0.000 1.252 45 H CA -0.418 55.600 56.048 -0.049 0.000 1.117 45 H CB 1.170 30.922 29.762 -0.017 0.000 1.857 45 H HN 0.613 nan 8.280 nan 0.000 0.547 46 N N 0.781 119.570 118.700 0.148 0.000 2.434 46 N HA 0.040 4.783 4.740 0.004 0.000 0.272 46 N C -0.077 175.547 175.510 0.190 0.000 1.040 46 N CA -0.070 53.081 53.050 0.170 0.000 0.956 46 N CB 1.061 39.678 38.487 0.216 0.000 1.108 46 N HN 0.574 nan 8.380 nan 0.000 0.481 47 D N 1.719 122.200 120.400 0.136 0.000 2.347 47 D HA -0.091 4.551 4.640 0.004 0.000 0.213 47 D C -0.485 175.944 176.300 0.214 0.000 0.985 47 D CA 0.833 54.945 54.000 0.187 0.000 0.879 47 D CB 0.367 41.240 40.800 0.121 0.000 0.919 47 D HN 0.499 nan 8.370 nan 0.000 0.526 48 Y N 0.411 120.724 120.300 0.021 0.000 2.810 48 Y HA 0.197 4.750 4.550 0.004 0.000 0.272 48 Y C -2.168 173.711 175.900 -0.036 0.000 0.938 48 Y CA -2.292 55.789 58.100 -0.031 0.000 1.129 48 Y CB 0.742 39.137 38.460 -0.108 0.000 1.192 48 Y HN -0.152 nan 8.280 nan 0.000 0.630 49 P HA -0.151 nan 4.420 nan 0.000 0.221 49 P C 0.603 177.856 177.300 -0.079 0.000 1.145 49 P CA 1.376 64.476 63.100 -0.000 0.000 0.795 49 P CB 0.568 32.303 31.700 0.058 0.000 0.775 50 E N -0.620 119.539 120.200 -0.068 0.000 2.204 50 E HA -0.077 4.276 4.350 0.004 0.000 0.195 50 E C 1.588 178.028 176.600 -0.266 0.000 0.990 50 E CA 1.632 57.974 56.400 -0.096 0.000 0.821 50 E CB -0.557 29.164 29.700 0.035 0.000 0.750 50 E HN 0.288 nan 8.360 nan 0.000 0.477 51 T N -0.960 113.229 114.554 -0.608 0.000 3.010 51 T HA 0.320 4.672 4.350 0.004 0.000 0.252 51 T C 0.514 174.934 174.700 -0.467 0.000 0.963 51 T CA -0.204 61.514 62.100 -0.636 0.000 0.952 51 T CB 0.684 68.882 68.868 -1.117 0.000 1.182 51 T HN -0.094 nan 8.240 nan 0.000 0.495 52 I N 1.854 122.115 120.570 -0.515 0.000 2.525 52 I HA 0.397 4.570 4.170 0.004 0.000 0.301 52 I C -0.441 175.568 176.117 -0.179 0.000 0.992 52 I CA -0.585 60.542 61.300 -0.288 0.000 1.162 52 I CB 2.055 39.878 38.000 -0.294 0.000 1.332 52 I HN -0.072 nan 8.210 nan 0.000 0.458 53 T N 3.618 118.057 114.554 -0.192 0.000 2.770 53 T HA 0.272 4.625 4.350 0.004 0.000 0.283 53 T C -0.724 173.682 174.700 -0.491 0.000 0.988 53 T CA -0.607 61.329 62.100 -0.272 0.000 0.957 53 T CB 0.817 69.518 68.868 -0.278 0.000 0.930 53 T HN 0.362 nan 8.240 nan 0.000 0.443 54 D N 2.266 122.467 120.400 -0.332 0.000 2.177 54 D HA 0.286 4.928 4.640 0.004 0.000 0.247 54 D C -0.633 175.448 176.300 -0.365 0.000 1.063 54 D CA -0.065 53.727 54.000 -0.347 0.000 0.867 54 D CB 1.123 41.847 40.800 -0.126 0.000 1.168 54 D HN 0.503 nan 8.370 nan 0.000 0.445 55 Y N 0.295 120.566 120.300 -0.049 0.000 2.335 55 Y HA 0.461 5.014 4.550 0.005 0.000 0.338 55 Y C 0.113 175.981 175.900 -0.053 0.000 0.977 55 Y CA -0.985 57.121 58.100 0.010 0.000 1.114 55 Y CB 1.719 40.184 38.460 0.009 0.000 1.182 55 Y HN -0.036 nan 8.280 nan 0.000 0.463 56 V N 3.057 123.117 119.914 0.243 0.000 2.483 56 V HA 0.512 4.634 4.120 0.004 0.000 0.297 56 V C -0.219 176.112 176.094 0.395 0.000 1.027 56 V CA -0.717 61.694 62.300 0.185 0.000 0.855 56 V CB 1.885 33.788 31.823 0.133 0.000 0.995 56 V HN 0.907 nan 8.190 nan 0.000 0.424 57 T N 2.062 116.780 114.554 0.275 0.000 2.926 57 T HA 0.754 5.107 4.350 0.004 0.000 0.289 57 T C -0.799 173.960 174.700 0.098 0.000 1.054 57 T CA -0.805 61.421 62.100 0.210 0.000 1.015 57 T CB 1.876 70.797 68.868 0.088 0.000 1.167 57 T HN 0.473 nan 8.240 nan 0.000 0.526 58 L N 1.919 122.959 121.223 -0.304 0.000 2.270 58 L HA 0.432 4.775 4.340 0.004 0.000 0.286 58 L C 1.487 178.300 176.870 -0.094 0.000 1.059 58 L CA -0.077 54.643 54.840 -0.200 0.000 0.839 58 L CB 0.452 42.098 42.059 -0.689 0.000 1.221 58 L HN 0.955 nan 8.230 nan 0.000 0.431 59 Q N 3.854 123.681 119.800 0.045 0.000 2.079 59 Q HA -0.003 4.340 4.340 0.004 0.000 0.200 59 Q C 0.291 176.302 176.000 0.018 0.000 0.974 59 Q CA 1.139 56.957 55.803 0.024 0.000 0.840 59 Q CB 0.364 29.135 28.738 0.055 0.000 0.898 59 Q HN 0.715 nan 8.270 nan 0.000 0.430 60 R N -1.620 118.918 120.500 0.063 0.000 2.634 60 R HA 0.459 4.802 4.340 0.004 0.000 0.263 60 R C -1.783 174.600 176.300 0.139 0.000 1.060 60 R CA -0.081 56.060 56.100 0.069 0.000 0.898 60 R CB 1.761 32.097 30.300 0.061 0.000 1.253 60 R HN 0.173 nan 8.270 nan 0.000 0.461 61 G N 1.345 110.239 108.800 0.156 0.000 2.683 61 G HA2 0.511 4.474 3.960 0.004 0.000 0.299 61 G HA3 0.511 4.474 3.960 0.004 0.000 0.299 61 G C -1.300 173.699 174.900 0.165 0.000 1.432 61 G CA -0.282 45.006 45.100 0.313 0.000 0.978 61 G HN 0.413 nan 8.290 nan 0.000 0.513 62 S N -0.131 115.679 115.700 0.183 0.000 2.536 62 S HA 0.834 5.307 4.470 0.004 0.000 0.298 62 S C 0.176 174.729 174.600 -0.077 0.000 1.083 62 S CA -0.472 57.670 58.200 -0.096 0.000 0.995 62 S CB 1.972 65.157 63.200 -0.025 0.000 1.058 62 S HN 1.151 nan 8.310 nan 0.000 0.488 63 A N 1.738 124.290 122.820 -0.447 0.000 2.306 63 A HA 0.858 5.180 4.320 0.004 0.000 0.330 63 A C -1.504 175.802 177.584 -0.462 0.000 1.146 63 A CA -0.383 51.524 52.037 -0.216 0.000 0.827 63 A CB 0.371 19.205 19.000 -0.276 0.000 1.178 63 A HN 0.737 nan 8.150 nan 0.000 0.490 64 Y N -0.292 120.019 120.300 0.019 0.000 2.615 64 Y HA 0.555 5.112 4.550 0.013 0.000 0.341 64 Y C 1.211 177.125 175.900 0.023 0.000 1.089 64 Y CA 0.103 58.205 58.100 0.003 0.000 1.049 64 Y CB 1.491 39.935 38.460 -0.026 0.000 1.296 64 Y HN 1.389 nan 8.280 nan 0.000 0.470 65 G N 1.079 109.991 108.800 0.187 0.000 2.684 65 G HA2 -0.368 3.595 3.960 0.004 0.000 0.332 65 G HA3 -0.368 3.595 3.960 0.004 0.000 0.332 65 G C 1.399 176.376 174.900 0.128 0.000 1.306 65 G CA 0.899 46.082 45.100 0.137 0.000 1.002 65 G HN 1.436 nan 8.290 nan 0.000 0.545 66 G N -1.043 107.842 108.800 0.141 0.000 2.432 66 G HA2 0.073 4.036 3.960 0.004 0.000 0.219 66 G HA3 0.073 4.036 3.960 0.004 0.000 0.219 66 G C 1.806 176.879 174.900 0.288 0.000 1.135 66 G CA 2.148 47.365 45.100 0.197 0.000 0.767 66 G HN 1.057 nan 8.290 nan 0.000 0.550 67 V N 0.444 120.469 119.914 0.184 0.000 2.379 67 V HA -0.058 4.065 4.120 0.004 0.000 0.245 67 V C 2.603 178.828 176.094 0.219 0.000 1.044 67 V CA 1.411 63.824 62.300 0.188 0.000 1.036 67 V CB -0.226 31.639 31.823 0.070 0.000 0.664 67 V HN 0.371 nan 8.190 nan 0.000 0.453 68 L N 1.047 122.340 121.223 0.117 0.000 2.083 68 L HA -0.142 4.201 4.340 0.004 0.000 0.209 68 L C 2.503 179.406 176.870 0.055 0.000 1.083 68 L CA 2.665 57.521 54.840 0.026 0.000 0.752 68 L CB -0.544 41.481 42.059 -0.056 0.000 0.899 68 L HN 0.492 nan 8.230 nan 0.000 0.433 69 S N -2.041 113.714 115.700 0.092 0.000 2.456 69 S HA 0.066 4.539 4.470 0.004 0.000 0.224 69 S C 1.509 176.153 174.600 0.073 0.000 1.035 69 S CA 0.355 58.597 58.200 0.069 0.000 0.940 69 S CB -0.389 62.847 63.200 0.059 0.000 0.799 69 S HN 0.522 nan 8.310 nan 0.000 0.508 70 N N 0.216 119.000 118.700 0.139 0.000 2.220 70 N HA 0.373 5.116 4.740 0.004 0.000 0.195 70 N C -1.012 174.368 175.510 -0.216 0.000 1.123 70 N CA 0.198 53.238 53.050 -0.016 0.000 0.874 70 N CB 0.339 38.800 38.487 -0.043 0.000 0.995 70 N HN 0.365 nan 8.380 nan 0.000 0.498 71 F N 0.255 120.233 119.950 0.047 0.000 2.611 71 F HA 0.482 5.007 4.527 -0.002 0.000 0.324 71 F C 0.479 176.320 175.800 0.068 0.000 1.061 71 F CA -1.171 56.866 58.000 0.061 0.000 0.954 71 F CB 1.605 40.653 39.000 0.081 0.000 1.301 71 F HN -0.270 nan 8.300 nan 0.000 0.482 72 S N -0.057 115.804 115.700 0.269 0.000 2.570 72 S HA 1.003 5.476 4.470 0.004 0.000 0.286 72 S C -0.654 174.089 174.600 0.239 0.000 1.099 72 S CA -0.316 58.000 58.200 0.192 0.000 0.913 72 S CB 2.064 65.329 63.200 0.109 0.000 1.085 72 S HN 1.296 nan 8.310 nan 0.000 0.480 73 G N 0.504 109.449 108.800 0.241 0.000 2.428 73 G HA2 0.671 4.634 3.960 0.004 0.000 0.304 73 G HA3 0.671 4.634 3.960 0.004 0.000 0.304 73 G C -0.908 174.152 174.900 0.267 0.000 1.303 73 G CA -0.054 45.199 45.100 0.255 0.000 0.825 73 G HN 1.488 nan 8.290 nan 0.000 0.484 74 T N -3.050 111.645 114.554 0.236 0.000 2.887 74 T HA 0.763 5.116 4.350 0.004 0.000 0.292 74 T C -1.250 173.555 174.700 0.175 0.000 1.087 74 T CA -0.693 61.536 62.100 0.215 0.000 1.009 74 T CB 1.776 70.708 68.868 0.107 0.000 1.203 74 T HN 1.710 nan 8.240 nan 0.000 0.518 75 V N 0.741 120.765 119.914 0.182 0.000 2.495 75 V HA 0.692 4.815 4.120 0.004 0.000 0.298 75 V C -0.656 175.544 176.094 0.177 0.000 1.031 75 V CA -0.884 61.474 62.300 0.097 0.000 0.871 75 V CB 1.447 33.301 31.823 0.051 0.000 0.988 75 V HN 1.060 nan 8.190 nan 0.000 0.432 76 K N 5.630 126.120 120.400 0.151 0.000 2.263 76 K HA 0.402 4.725 4.320 0.004 0.000 0.272 76 K C -1.905 174.797 176.600 0.170 0.000 1.033 76 K CA -0.601 55.761 56.287 0.125 0.000 0.884 76 K CB 0.976 33.507 32.500 0.051 0.000 1.107 76 K HN 0.750 nan 8.250 nan 0.000 0.460 77 Y N 3.367 123.722 120.300 0.091 0.000 2.326 77 Y HA 0.164 4.716 4.550 0.004 0.000 0.331 77 Y C -0.110 175.819 175.900 0.049 0.000 0.962 77 Y CA -0.482 57.623 58.100 0.009 0.000 1.167 77 Y CB 1.449 39.909 38.460 0.000 0.000 1.148 77 Y HN 0.820 nan 8.280 nan 0.000 0.463 78 S N 4.362 119.796 115.700 -0.442 0.000 3.550 78 S HA -0.187 4.286 4.470 0.004 0.000 0.372 78 S C 1.149 175.656 174.600 -0.155 0.000 0.966 78 S CA 1.852 59.827 58.200 -0.375 0.000 1.229 78 S CB -1.584 61.274 63.200 -0.571 0.000 0.917 78 S HN 2.251 nan 8.310 nan 0.000 0.496 79 G N -0.987 107.754 108.800 -0.099 0.000 2.241 79 G HA2 -0.253 3.710 3.960 0.004 0.000 0.244 79 G HA3 -0.253 3.710 3.960 0.004 0.000 0.244 79 G C 0.080 174.935 174.900 -0.075 0.000 0.998 79 G CA 0.354 45.409 45.100 -0.075 0.000 0.621 79 G HN 1.426 nan 8.290 nan 0.000 0.519 80 S N 0.133 115.809 115.700 -0.040 0.000 2.537 80 S HA 0.759 5.232 4.470 0.004 0.000 0.301 80 S C -0.017 174.442 174.600 -0.235 0.000 1.092 80 S CA -0.163 57.947 58.200 -0.150 0.000 1.048 80 S CB 1.967 65.084 63.200 -0.138 0.000 1.053 80 S HN 0.498 nan 8.310 nan 0.000 0.501 81 S N 1.623 117.072 115.700 -0.419 0.000 2.525 81 S HA 0.717 5.190 4.470 0.004 0.000 0.290 81 S C -1.317 172.944 174.600 -0.565 0.000 1.152 81 S CA -0.488 57.517 58.200 -0.325 0.000 1.072 81 S CB 0.376 63.439 63.200 -0.229 0.000 1.027 81 S HN 0.592 nan 8.310 nan 0.000 0.500 82 Y N 0.403 120.725 120.300 0.036 0.000 2.609 82 Y HA 0.483 5.032 4.550 -0.002 0.000 0.342 82 Y C -2.633 173.318 175.900 0.084 0.000 1.058 82 Y CA -2.571 55.562 58.100 0.055 0.000 1.055 82 Y CB 0.628 39.127 38.460 0.065 0.000 1.292 82 Y HN 0.409 nan 8.280 nan 0.000 0.476 83 P HA 0.124 nan 4.420 nan 0.000 0.272 83 P C -1.269 176.182 177.300 0.252 0.000 1.223 83 P CA 0.231 63.442 63.100 0.184 0.000 0.784 83 P CB 0.470 32.240 31.700 0.116 0.000 0.923 84 F N 2.971 122.962 119.950 0.068 0.000 2.585 84 F HA 0.465 4.996 4.527 0.006 0.000 0.319 84 F C -2.677 173.145 175.800 0.036 0.000 1.165 84 F CA -2.760 55.271 58.000 0.052 0.000 0.949 84 F CB 1.193 40.231 39.000 0.062 0.000 1.218 84 F HN 0.212 nan 8.300 nan 0.000 0.453 85 P HA 0.077 nan 4.420 nan 0.000 0.266 85 P C -0.476 176.712 177.300 -0.187 0.000 1.186 85 P CA 0.153 62.849 63.100 -0.674 0.000 0.767 85 P CB 0.433 31.849 31.700 -0.473 0.000 0.820 86 T N -1.685 112.833 114.554 -0.060 0.000 2.900 86 T HA 0.216 4.568 4.350 0.004 0.000 0.307 86 T C 1.045 175.743 174.700 -0.004 0.000 1.065 86 T CA 0.222 62.343 62.100 0.035 0.000 1.105 86 T CB 0.292 69.190 68.868 0.050 0.000 0.979 86 T HN 0.535 nan 8.240 nan 0.000 0.544 87 T N -2.278 112.288 114.554 0.020 0.000 3.010 87 T HA 0.404 4.757 4.350 0.004 0.000 0.257 87 T C 0.660 175.364 174.700 0.006 0.000 1.020 87 T CA 0.142 62.248 62.100 0.010 0.000 0.938 87 T CB -0.224 68.660 68.868 0.027 0.000 1.049 87 T HN 1.133 nan 8.240 nan 0.000 0.522 88 S N -0.287 115.410 115.700 -0.004 0.000 2.636 88 S HA 0.459 4.931 4.470 0.004 0.000 0.266 88 S C -1.584 172.978 174.600 -0.064 0.000 1.147 88 S CA -1.109 57.078 58.200 -0.020 0.000 0.815 88 S CB 1.609 64.808 63.200 -0.002 0.000 1.119 88 S HN 0.332 nan 8.310 nan 0.000 0.470 89 E N 1.129 121.292 120.200 -0.061 0.000 2.313 89 E HA 0.459 4.811 4.350 0.004 0.000 0.276 89 E C 0.457 176.972 176.600 -0.142 0.000 1.031 89 E CA -0.407 55.940 56.400 -0.089 0.000 0.857 89 E CB 0.890 30.565 29.700 -0.042 0.000 1.040 89 E HN 0.748 nan 8.360 nan 0.000 0.408 90 T N 1.767 116.179 114.554 -0.236 0.000 2.754 90 T HA 0.350 4.703 4.350 0.004 0.000 0.286 90 T C -2.228 172.457 174.700 -0.026 0.000 0.997 90 T CA -1.434 60.500 62.100 -0.277 0.000 0.982 90 T CB 0.867 69.516 68.868 -0.365 0.000 1.027 90 T HN 0.276 nan 8.240 nan 0.000 0.529 91 P HA 0.336 nan 4.420 nan 0.000 0.273 91 P C -0.176 177.246 177.300 0.202 0.000 1.250 91 P CA -0.650 62.524 63.100 0.123 0.000 0.793 91 P CB 0.429 32.217 31.700 0.147 0.000 1.011 92 R N -0.046 120.549 120.500 0.158 0.000 2.531 92 R HA 0.470 4.813 4.340 0.004 0.000 0.273 92 R C -0.739 175.713 176.300 0.253 0.000 1.070 92 R CA -0.626 55.609 56.100 0.225 0.000 1.112 92 R CB 0.417 30.804 30.300 0.144 0.000 1.049 92 R HN 0.203 nan 8.270 nan 0.000 0.508 93 V N 2.922 123.039 119.914 0.339 0.000 2.448 93 V HA 0.224 4.346 4.120 0.004 0.000 0.295 93 V C -0.227 176.070 176.094 0.338 0.000 1.025 93 V CA -0.811 61.645 62.300 0.261 0.000 0.859 93 V CB 2.029 34.013 31.823 0.269 0.000 0.988 93 V HN 0.447 nan 8.190 nan 0.000 0.431 94 V N 5.500 125.537 119.914 0.205 0.000 2.498 94 V HA 0.329 4.452 4.120 0.004 0.000 0.279 94 V C -0.867 175.279 176.094 0.086 0.000 1.048 94 V CA -0.313 62.107 62.300 0.200 0.000 0.967 94 V CB 1.086 32.994 31.823 0.142 0.000 0.988 94 V HN 0.722 nan 8.190 nan 0.000 0.473 95 Y N 4.639 124.978 120.300 0.066 0.000 2.345 95 Y HA 0.390 4.942 4.550 0.003 0.000 0.331 95 Y C 0.637 176.570 175.900 0.055 0.000 0.959 95 Y CA -1.160 57.005 58.100 0.107 0.000 1.204 95 Y CB 1.202 39.799 38.460 0.229 0.000 1.135 95 Y HN 0.791 nan 8.280 nan 0.000 0.477 96 N N 0.275 119.040 118.700 0.108 0.000 2.433 96 N HA 0.211 4.954 4.740 0.004 0.000 0.270 96 N C -0.784 174.770 175.510 0.073 0.000 1.354 96 N CA -0.310 52.781 53.050 0.067 0.000 0.889 96 N CB 1.126 39.625 38.487 0.020 0.000 1.285 96 N HN 0.249 nan 8.380 nan 0.000 0.503 97 S N -0.435 115.338 115.700 0.122 0.000 2.546 97 S HA 0.416 4.889 4.470 0.004 0.000 0.274 97 S C 0.285 174.986 174.600 0.168 0.000 1.121 97 S CA -0.755 57.512 58.200 0.112 0.000 0.887 97 S CB 1.849 65.096 63.200 0.078 0.000 1.094 97 S HN 0.271 nan 8.310 nan 0.000 0.474 98 R N 1.621 122.204 120.500 0.139 0.000 2.236 98 R HA 0.104 4.446 4.340 0.004 0.000 0.208 98 R C 0.089 176.441 176.300 0.087 0.000 1.036 98 R CA 0.771 56.968 56.100 0.162 0.000 1.001 98 R CB -0.245 30.114 30.300 0.100 0.000 0.896 98 R HN 0.639 nan 8.270 nan 0.000 0.464 99 T N 1.683 116.282 114.554 0.074 0.000 2.884 99 T HA 0.046 4.399 4.350 0.004 0.000 0.298 99 T C -0.576 174.186 174.700 0.103 0.000 0.998 99 T CA -0.361 61.762 62.100 0.038 0.000 1.124 99 T CB 1.028 69.914 68.868 0.031 0.000 0.931 99 T HN 0.099 nan 8.240 nan 0.000 0.531 100 D N 3.073 123.516 120.400 0.072 0.000 2.488 100 D HA 0.092 4.734 4.640 0.004 0.000 0.238 100 D C 0.264 176.701 176.300 0.229 0.000 1.138 100 D CA 0.640 54.742 54.000 0.170 0.000 0.873 100 D CB 0.655 41.512 40.800 0.096 0.000 1.183 100 D HN 0.340 nan 8.370 nan 0.000 0.458 101 K N 2.547 123.146 120.400 0.331 0.000 2.375 101 K HA 0.435 4.758 4.320 0.004 0.000 0.249 101 K C -2.846 173.977 176.600 0.371 0.000 0.942 101 K CA -2.048 54.413 56.287 0.290 0.000 0.806 101 K CB 2.149 34.728 32.500 0.131 0.000 1.227 101 K HN 0.000 nan 8.250 nan 0.000 0.430 102 P HA 0.014 nan 4.420 nan 0.000 0.272 102 P C -1.308 176.085 177.300 0.155 0.000 1.223 102 P CA -0.215 62.867 63.100 -0.030 0.000 0.784 102 P CB 0.321 31.966 31.700 -0.092 0.000 0.923 103 W N 6.147 127.356 121.300 -0.151 0.000 2.342 103 W HA 0.300 4.964 4.660 0.007 0.000 0.310 103 W C -2.010 174.492 176.519 -0.028 0.000 1.128 103 W CA -2.919 54.444 57.345 0.031 0.000 1.322 103 W CB 0.185 29.595 29.460 -0.084 0.000 1.251 103 W HN 0.298 nan 8.180 nan 0.000 0.439 104 P HA -0.009 nan 4.420 nan 0.000 0.235 104 P C -0.733 176.408 177.300 -0.265 0.000 1.765 104 P CA 0.478 63.452 63.100 -0.211 0.000 1.034 104 P CB 0.401 31.959 31.700 -0.237 0.000 1.984 105 V N 1.472 121.185 119.914 -0.334 0.000 2.656 105 V HA 0.841 4.964 4.120 0.004 0.000 0.307 105 V C -1.177 174.781 176.094 -0.226 0.000 1.051 105 V CA -0.870 61.239 62.300 -0.318 0.000 0.893 105 V CB 1.940 33.304 31.823 -0.764 0.000 0.999 105 V HN 0.406 nan 8.190 nan 0.000 0.426 106 A N 6.632 129.380 122.820 -0.120 0.000 2.488 106 A HA 0.822 5.145 4.320 0.004 0.000 0.298 106 A C -1.507 176.018 177.584 -0.099 0.000 1.044 106 A CA -0.657 51.309 52.037 -0.118 0.000 0.693 106 A CB 1.626 20.609 19.000 -0.028 0.000 1.272 106 A HN 0.900 nan 8.150 nan 0.000 0.402 107 L N 1.908 122.976 121.223 -0.260 0.000 2.275 107 L HA 0.421 4.764 4.340 0.004 0.000 0.288 107 L C -1.306 175.399 176.870 -0.275 0.000 1.046 107 L CA -0.468 54.194 54.840 -0.297 0.000 0.805 107 L CB 0.963 42.726 42.059 -0.494 0.000 1.193 107 L HN 0.714 nan 8.230 nan 0.000 0.426 108 Y N 4.482 124.706 120.300 -0.128 0.000 2.491 108 Y HA 0.476 5.027 4.550 0.001 0.000 0.334 108 Y C -0.106 175.796 175.900 0.004 0.000 0.969 108 Y CA -0.380 57.690 58.100 -0.049 0.000 1.241 108 Y CB 0.878 39.324 38.460 -0.023 0.000 1.105 108 Y HN 0.353 nan 8.280 nan 0.000 0.503 109 L N 2.468 123.730 121.223 0.064 0.000 2.331 109 L HA 0.765 5.108 4.340 0.004 0.000 0.275 109 L C 0.141 177.184 176.870 0.289 0.000 1.022 109 L CA -0.728 54.210 54.840 0.163 0.000 0.812 109 L CB 2.158 44.205 42.059 -0.020 0.000 1.257 109 L HN 0.390 nan 8.230 nan 0.000 0.435 110 T N 2.093 116.881 114.554 0.389 0.000 2.952 110 T HA 0.476 4.829 4.350 0.004 0.000 0.305 110 T C -2.765 172.019 174.700 0.139 0.000 1.064 110 T CA -1.568 60.700 62.100 0.279 0.000 1.008 110 T CB 2.147 71.105 68.868 0.149 0.000 1.078 110 T HN 0.188 nan 8.240 nan 0.000 0.459 111 P HA 0.149 nan 4.420 nan 0.000 0.266 111 P C -0.173 176.985 177.300 -0.238 0.000 1.195 111 P CA -0.421 62.375 63.100 -0.506 0.000 0.768 111 P CB 0.320 31.778 31.700 -0.404 0.000 0.838 112 V N 0.684 120.451 119.914 -0.245 0.000 3.133 112 V HA 0.100 4.223 4.120 0.004 0.000 0.305 112 V C 1.411 177.443 176.094 -0.104 0.000 1.084 112 V CA 0.108 62.339 62.300 -0.114 0.000 1.089 112 V CB 0.071 31.845 31.823 -0.082 0.000 1.073 112 V HN 0.495 nan 8.190 nan 0.000 0.477 113 S N 1.977 117.640 115.700 -0.061 0.000 2.380 113 S HA -0.187 4.285 4.470 0.004 0.000 0.229 113 S C 1.797 176.366 174.600 -0.052 0.000 1.043 113 S CA 2.141 60.312 58.200 -0.048 0.000 1.038 113 S CB -0.543 62.639 63.200 -0.030 0.000 0.872 113 S HN 1.255 nan 8.310 nan 0.000 0.456 114 S N 0.955 116.623 115.700 -0.053 0.000 2.631 114 S HA 0.527 5.000 4.470 0.004 0.000 0.217 114 S C 0.538 175.100 174.600 -0.062 0.000 0.958 114 S CA -0.008 58.164 58.200 -0.047 0.000 0.920 114 S CB -0.211 62.969 63.200 -0.033 0.000 0.776 114 S HN 0.482 nan 8.310 nan 0.000 0.517 115 A N 0.914 123.673 122.820 -0.101 0.000 2.477 115 A HA 0.633 4.956 4.320 0.004 0.000 0.246 115 A C 0.654 178.183 177.584 -0.091 0.000 1.078 115 A CA 0.249 52.206 52.037 -0.134 0.000 0.770 115 A CB -0.244 18.592 19.000 -0.272 0.000 1.011 115 A HN 0.930 nan 8.150 nan 0.000 0.494 116 G N -0.082 108.681 108.800 -0.062 0.000 2.702 116 G HA2 0.716 4.678 3.960 0.004 0.000 0.296 116 G HA3 0.716 4.678 3.960 0.004 0.000 0.296 116 G C 0.055 174.951 174.900 -0.008 0.000 1.463 116 G CA 0.508 45.589 45.100 -0.032 0.000 0.890 116 G HN 2.426 nan 8.290 nan 0.000 0.534 117 G N -0.913 107.889 108.800 0.004 0.000 2.512 117 G HA2 0.063 4.026 3.960 0.004 0.000 0.240 117 G HA3 0.063 4.026 3.960 0.004 0.000 0.240 117 G C 0.052 174.975 174.900 0.038 0.000 1.246 117 G CA -0.002 45.110 45.100 0.020 0.000 0.919 117 G HN 1.746 nan 8.290 nan 0.000 0.577 118 V N 1.781 121.723 119.914 0.047 0.000 2.364 118 V HA 0.433 4.555 4.120 0.004 0.000 0.252 118 V C 1.689 177.837 176.094 0.090 0.000 1.075 118 V CA 1.233 63.574 62.300 0.069 0.000 1.033 118 V CB 0.078 31.938 31.823 0.062 0.000 1.116 118 V HN 1.676 nan 8.190 nan 0.000 0.488 119 A N 5.907 128.802 122.820 0.125 0.000 2.067 119 A HA 0.317 4.639 4.320 0.004 0.000 0.217 119 A C 0.827 178.574 177.584 0.272 0.000 1.156 119 A CA 0.808 52.957 52.037 0.187 0.000 0.683 119 A CB 0.022 19.139 19.000 0.195 0.000 0.808 119 A HN 0.654 nan 8.150 nan 0.000 0.455 120 I N 0.049 120.745 120.570 0.208 0.000 2.571 120 I HA 0.213 4.386 4.170 0.004 0.000 0.289 120 I C -0.993 175.190 176.117 0.110 0.000 1.115 120 I CA -0.621 60.770 61.300 0.151 0.000 1.045 120 I CB 2.286 40.344 38.000 0.097 0.000 1.238 120 I HN -0.003 nan 8.210 nan 0.000 0.424 121 K N 4.393 124.854 120.400 0.102 0.000 2.205 121 K HA 0.643 4.965 4.320 0.004 0.000 0.279 121 K C 0.066 176.724 176.600 0.096 0.000 1.027 121 K CA -0.557 55.785 56.287 0.091 0.000 0.932 121 K CB 1.671 34.224 32.500 0.088 0.000 1.032 121 K HN 0.690 nan 8.250 nan 0.000 0.466 122 A N 1.444 124.315 122.820 0.085 0.000 2.561 122 A HA 0.307 4.629 4.320 0.004 0.000 0.234 122 A C 1.308 178.959 177.584 0.111 0.000 1.055 122 A CA 0.973 53.064 52.037 0.090 0.000 0.756 122 A CB -0.675 18.365 19.000 0.066 0.000 0.986 122 A HN 0.982 nan 8.150 nan 0.000 0.505 123 G N 1.160 110.049 108.800 0.148 0.000 2.184 123 G HA2 -0.217 3.746 3.960 0.004 0.000 0.264 123 G HA3 -0.217 3.746 3.960 0.004 0.000 0.264 123 G C 0.629 175.705 174.900 0.292 0.000 0.975 123 G CA 1.141 46.353 45.100 0.187 0.000 0.642 123 G HN 2.221 nan 8.290 nan 0.000 0.536 124 S N -0.215 115.635 115.700 0.250 0.000 2.601 124 S HA 0.693 5.165 4.470 0.004 0.000 0.271 124 S C 0.180 174.890 174.600 0.183 0.000 1.305 124 S CA -0.443 57.901 58.200 0.240 0.000 1.022 124 S CB 2.234 65.519 63.200 0.142 0.000 0.940 124 S HN 1.364 nan 8.310 nan 0.000 0.525 125 L N 2.802 124.011 121.223 -0.023 0.000 2.360 125 L HA 0.403 4.745 4.340 0.004 0.000 0.276 125 L C 0.597 177.369 176.870 -0.163 0.000 1.121 125 L CA -0.037 54.489 54.840 -0.524 0.000 0.845 125 L CB 0.117 41.805 42.059 -0.619 0.000 1.143 125 L HN 0.853 nan 8.230 nan 0.000 0.452 126 I N 2.277 122.759 120.570 -0.146 0.000 3.939 126 I HA 0.702 4.874 4.170 0.004 0.000 0.313 126 I C 0.524 176.745 176.117 0.173 0.000 1.274 126 I CA 0.271 61.590 61.300 0.031 0.000 1.301 126 I CB 0.173 38.159 38.000 -0.024 0.000 1.105 126 I HN 0.629 nan 8.210 nan 0.000 0.427 127 A N 0.464 123.363 122.820 0.130 0.000 2.597 127 A HA 0.727 5.049 4.320 0.004 0.000 0.292 127 A C -1.522 176.168 177.584 0.177 0.000 1.057 127 A CA -0.441 51.794 52.037 0.331 0.000 0.674 127 A CB 1.571 20.761 19.000 0.316 0.000 1.278 127 A HN -0.066 nan 8.150 nan 0.000 0.416 128 V N 1.557 121.664 119.914 0.322 0.000 2.482 128 V HA 0.508 4.631 4.120 0.004 0.000 0.295 128 V C -0.790 175.481 176.094 0.296 0.000 1.026 128 V CA -0.204 62.224 62.300 0.212 0.000 0.856 128 V CB 1.263 33.182 31.823 0.160 0.000 1.001 128 V HN 0.694 nan 8.190 nan 0.000 0.424 129 L N 6.008 127.430 121.223 0.331 0.000 2.313 129 L HA 0.632 4.974 4.340 0.004 0.000 0.283 129 L C -0.594 176.565 176.870 0.482 0.000 1.013 129 L CA -0.457 54.639 54.840 0.425 0.000 0.816 129 L CB 1.956 44.310 42.059 0.490 0.000 1.236 129 L HN 0.463 nan 8.230 nan 0.000 0.419 130 I N 4.636 125.429 120.570 0.373 0.000 2.312 130 I HA 0.300 4.472 4.170 0.004 0.000 0.290 130 I C -0.288 176.014 176.117 0.309 0.000 1.008 130 I CA -0.401 61.056 61.300 0.262 0.000 1.226 130 I CB 1.799 39.886 38.000 0.144 0.000 1.371 130 I HN 0.474 nan 8.210 nan 0.000 0.468 131 L N 7.608 128.950 121.223 0.198 0.000 2.265 131 L HA 0.471 4.814 4.340 0.004 0.000 0.288 131 L C -0.084 176.859 176.870 0.121 0.000 1.058 131 L CA -0.386 54.484 54.840 0.049 0.000 0.809 131 L CB 0.650 42.423 42.059 -0.477 0.000 1.179 131 L HN 0.636 nan 8.230 nan 0.000 0.429 132 R N 5.079 125.644 120.500 0.108 0.000 2.387 132 R HA 0.336 4.679 4.340 0.004 0.000 0.314 132 R C -1.095 175.211 176.300 0.010 0.000 0.958 132 R CA -0.566 55.589 56.100 0.093 0.000 0.846 132 R CB 1.241 31.581 30.300 0.067 0.000 1.147 132 R HN 0.662 nan 8.270 nan 0.000 0.447 133 Q N 3.603 123.401 119.800 -0.004 0.000 2.331 133 Q HA 0.325 4.667 4.340 0.004 0.000 0.267 133 Q C -1.346 174.569 176.000 -0.141 0.000 1.006 133 Q CA -0.363 55.303 55.803 -0.228 0.000 0.818 133 Q CB 2.028 30.405 28.738 -0.600 0.000 1.276 133 Q HN 0.903 nan 8.270 nan 0.000 0.450 134 T N 0.934 115.421 114.554 -0.112 0.000 2.693 134 T HA 0.763 5.116 4.350 0.004 0.000 0.278 134 T C -0.451 174.239 174.700 -0.018 0.000 0.994 134 T CA -0.658 61.414 62.100 -0.047 0.000 1.033 134 T CB 1.438 70.334 68.868 0.047 0.000 1.342 134 T HN 0.765 nan 8.240 nan 0.000 0.538 135 N N -1.015 117.721 118.700 0.060 0.000 3.277 135 N HA 0.341 5.083 4.740 0.004 0.000 0.278 135 N C -0.912 174.688 175.510 0.149 0.000 1.544 135 N CA -0.820 52.199 53.050 -0.051 0.000 0.869 135 N CB 0.239 38.700 38.487 -0.043 0.000 1.584 135 N HN 0.657 nan 8.380 nan 0.000 0.564 136 N N -1.566 117.181 118.700 0.078 0.000 2.273 136 N HA 0.097 4.840 4.740 0.004 0.000 0.231 136 N C -0.448 175.164 175.510 0.170 0.000 1.134 136 N CA -0.257 52.909 53.050 0.194 0.000 0.856 136 N CB -0.282 38.324 38.487 0.197 0.000 1.068 136 N HN 0.604 nan 8.380 nan 0.000 0.510 137 Y N 1.472 121.775 120.300 0.006 0.000 2.594 137 Y HA 0.318 4.871 4.550 0.004 0.000 0.283 137 Y C 0.415 176.327 175.900 0.019 0.000 1.140 137 Y CA 0.375 58.480 58.100 0.009 0.000 1.261 137 Y CB 0.394 38.861 38.460 0.012 0.000 1.358 137 Y HN 0.259 nan 8.280 nan 0.000 0.513 138 N N -2.136 116.587 118.700 0.037 0.000 3.506 138 N HA 0.145 4.887 4.740 0.004 0.000 0.331 138 N C -0.063 175.428 175.510 -0.032 0.000 1.631 138 N CA 0.113 53.122 53.050 -0.068 0.000 0.786 138 N CB 0.991 39.446 38.487 -0.053 0.000 2.023 138 N HN -0.056 nan 8.380 nan 0.000 0.621 139 S N -1.321 114.346 115.700 -0.054 0.000 2.650 139 S HA 0.041 4.514 4.470 0.004 0.000 0.219 139 S C -0.320 174.183 174.600 -0.162 0.000 0.960 139 S CA -0.082 58.071 58.200 -0.079 0.000 0.925 139 S CB -0.686 62.476 63.200 -0.063 0.000 0.775 139 S HN 0.427 nan 8.310 nan 0.000 0.525 140 D N 3.187 123.462 120.400 -0.208 0.000 2.531 140 D HA 0.221 4.863 4.640 0.004 0.000 0.239 140 D C -0.490 175.435 176.300 -0.626 0.000 1.144 140 D CA 0.962 54.618 54.000 -0.574 0.000 0.869 140 D CB 0.378 40.906 40.800 -0.453 0.000 1.160 140 D HN 0.248 nan 8.370 nan 0.000 0.484 141 D N 3.065 122.954 120.400 -0.852 0.000 2.328 141 D HA 0.175 4.818 4.640 0.004 0.000 0.243 141 D C -1.284 174.786 176.300 -0.384 0.000 1.324 141 D CA -0.434 53.301 54.000 -0.442 0.000 0.966 141 D CB -0.162 40.510 40.800 -0.213 0.000 1.324 141 D HN 0.157 nan 8.370 nan 0.000 0.549 142 F N 0.757 120.724 119.950 0.029 0.000 2.507 142 F HA 0.472 5.001 4.527 0.004 0.000 0.327 142 F C 0.797 176.615 175.800 0.031 0.000 1.068 142 F CA -0.973 57.028 58.000 0.002 0.000 0.965 142 F CB 1.914 40.929 39.000 0.025 0.000 1.192 142 F HN -0.120 nan 8.300 nan 0.000 0.476 143 Q N 1.889 121.762 119.800 0.122 0.000 2.322 143 Q HA 0.410 4.752 4.340 0.004 0.000 0.265 143 Q C -1.646 174.246 176.000 -0.180 0.000 0.985 143 Q CA -0.725 55.106 55.803 0.047 0.000 0.849 143 Q CB 2.261 30.995 28.738 -0.006 0.000 1.274 143 Q HN 0.465 nan 8.270 nan 0.000 0.449 144 F N 1.795 121.639 119.950 -0.177 0.000 2.325 144 F HA 0.269 4.797 4.527 0.003 0.000 0.369 144 F C -0.193 175.215 175.800 -0.653 0.000 1.095 144 F CA -0.800 56.941 58.000 -0.432 0.000 1.082 144 F CB 1.075 39.881 39.000 -0.323 0.000 1.289 144 F HN 0.191 nan 8.300 nan 0.000 0.462 145 V N 3.108 122.716 119.914 -0.510 0.000 2.408 145 V HA 0.091 4.213 4.120 0.004 0.000 0.267 145 V C -0.723 175.073 176.094 -0.496 0.000 1.047 145 V CA -0.772 61.312 62.300 -0.359 0.000 0.937 145 V CB 0.072 31.778 31.823 -0.196 0.000 0.999 145 V HN 0.594 nan 8.190 nan 0.000 0.472 146 W N 4.208 125.545 121.300 0.062 0.000 2.329 146 W HA 0.485 5.146 4.660 0.002 0.000 0.312 146 W C 0.260 176.798 176.519 0.032 0.000 1.054 146 W CA -0.669 56.715 57.345 0.064 0.000 1.245 146 W CB 0.650 30.189 29.460 0.131 0.000 1.255 146 W HN 0.411 nan 8.180 nan 0.000 0.436 147 N N 4.398 123.198 118.700 0.166 0.000 2.439 147 N HA 0.228 4.971 4.740 0.004 0.000 0.249 147 N C -0.619 174.873 175.510 -0.031 0.000 1.003 147 N CA -0.355 52.700 53.050 0.008 0.000 0.942 147 N CB 1.231 39.734 38.487 0.026 0.000 1.115 147 N HN 0.196 nan 8.380 nan 0.000 0.505 148 I N 3.317 123.814 120.570 -0.121 0.000 2.312 148 I HA 0.223 4.396 4.170 0.004 0.000 0.291 148 I C -0.060 175.884 176.117 -0.288 0.000 1.031 148 I CA -0.492 60.739 61.300 -0.115 0.000 1.293 148 I CB -0.847 37.129 38.000 -0.041 0.000 1.403 148 I HN 0.272 nan 8.210 nan 0.000 0.484 149 Y N 3.657 123.884 120.300 -0.122 0.000 2.409 149 Y HA 0.620 5.175 4.550 0.008 0.000 0.339 149 Y C 0.611 176.536 175.900 0.041 0.000 1.033 149 Y CA -0.836 57.239 58.100 -0.043 0.000 1.094 149 Y CB 1.918 40.344 38.460 -0.055 0.000 1.210 149 Y HN 0.654 nan 8.280 nan 0.000 0.456 150 A N 2.404 125.350 122.820 0.211 0.000 2.366 150 A HA 0.251 4.573 4.320 0.004 0.000 0.272 150 A C 0.560 178.261 177.584 0.195 0.000 1.135 150 A CA -0.539 51.588 52.037 0.150 0.000 0.804 150 A CB 0.247 19.301 19.000 0.089 0.000 1.064 150 A HN 0.899 nan 8.150 nan 0.000 0.499 151 N N 1.103 119.898 118.700 0.159 0.000 2.446 151 N HA -0.022 4.721 4.740 0.004 0.000 0.179 151 N C 0.034 175.596 175.510 0.086 0.000 1.054 151 N CA 0.784 53.914 53.050 0.133 0.000 0.905 151 N CB 0.034 38.586 38.487 0.110 0.000 0.973 151 N HN 0.892 nan 8.380 nan 0.000 0.448 152 N N -0.648 118.098 118.700 0.077 0.000 2.732 152 N HA 0.138 4.881 4.740 0.004 0.000 0.259 152 N C -1.571 173.977 175.510 0.063 0.000 1.402 152 N CA -0.520 52.566 53.050 0.061 0.000 0.829 152 N CB 1.167 39.682 38.487 0.047 0.000 1.495 152 N HN -0.299 nan 8.380 nan 0.000 0.511 153 D N 0.160 120.595 120.400 0.059 0.000 2.399 153 D HA 0.276 4.918 4.640 0.004 0.000 0.241 153 D C -0.324 176.017 176.300 0.068 0.000 1.133 153 D CA 0.146 54.185 54.000 0.066 0.000 0.890 153 D CB 1.469 42.305 40.800 0.060 0.000 1.201 153 D HN 0.216 nan 8.370 nan 0.000 0.432 154 V N 2.339 122.306 119.914 0.089 0.000 2.444 154 V HA 0.228 4.351 4.120 0.004 0.000 0.294 154 V C 0.064 176.231 176.094 0.122 0.000 1.022 154 V CA -0.779 61.586 62.300 0.107 0.000 0.850 154 V CB 1.967 33.871 31.823 0.135 0.000 0.992 154 V HN 0.226 nan 8.190 nan 0.000 0.426 155 V N 5.763 125.733 119.914 0.093 0.000 2.427 155 V HA 0.450 4.573 4.120 0.004 0.000 0.286 155 V C -0.124 176.010 176.094 0.067 0.000 1.034 155 V CA -0.560 61.784 62.300 0.073 0.000 0.893 155 V CB 2.026 33.879 31.823 0.051 0.000 0.982 155 V HN 0.591 nan 8.190 nan 0.000 0.452 156 V N 7.463 127.404 119.914 0.044 0.000 2.313 156 V HA 0.319 4.442 4.120 0.004 0.000 0.278 156 V C -2.268 173.827 176.094 0.003 0.000 1.017 156 V CA -1.966 60.340 62.300 0.012 0.000 0.823 156 V CB 1.429 33.225 31.823 -0.044 0.000 1.010 156 V HN 0.757 nan 8.190 nan 0.000 0.443 157 P HA 0.124 nan 4.420 nan 0.000 0.265 157 P C 0.180 177.477 177.300 -0.004 0.000 1.187 157 P CA 0.475 63.578 63.100 0.005 0.000 0.766 157 P CB 0.423 32.128 31.700 0.008 0.000 0.820 158 T N 0.000 114.553 114.554 -0.002 0.000 3.816 158 T HA 0.000 4.353 4.350 0.004 0.000 0.228 158 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 158 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 158 T HN 0.000 nan 8.240 nan 0.000 0.658