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 2vco_1_B 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 0.000 175.706 175.800 -0.157 0.000 0.967 1 F CA 0.000 57.895 58.000 -0.175 0.000 1.383 1 F CB 0.000 38.935 39.000 -0.109 0.000 1.145 2 A N 3.398 125.659 122.820 -0.931 0.000 2.583 2 A HA 0.920 5.240 4.320 -0.001 0.000 0.289 2 A C -1.623 175.552 177.584 -0.681 0.000 1.151 2 A CA -0.632 51.120 52.037 -0.474 0.000 0.695 2 A CB 1.495 20.454 19.000 -0.068 0.000 1.290 2 A HN 0.988 nan 8.150 nan 0.000 0.419 3 c N -0.057 118.462 118.600 -0.136 0.000 2.802 3 c HA 0.842 5.412 4.570 -0.001 0.000 0.307 3 c C -0.286 173.952 174.090 0.247 0.000 1.222 3 c CA -0.689 55.649 56.329 0.015 0.000 1.580 3 c CB 1.724 44.339 42.510 0.174 0.000 2.119 3 c HN 1.062 nan 8.230 nan 0.000 0.479 4 K N -0.074 120.471 120.400 0.242 0.000 2.444 4 K HA 0.889 5.208 4.320 -0.001 0.000 0.252 4 K C -0.745 176.007 176.600 0.254 0.000 0.993 4 K CA -0.273 56.162 56.287 0.248 0.000 0.847 4 K CB 1.659 34.256 32.500 0.163 0.000 1.340 4 K HN 0.726 nan 8.250 nan 0.000 0.446 5 T N -2.207 112.489 114.554 0.236 0.000 2.932 5 T HA 0.680 5.030 4.350 -0.001 0.000 0.289 5 T C -0.031 174.798 174.700 0.215 0.000 1.039 5 T CA -0.964 61.263 62.100 0.211 0.000 1.024 5 T CB 1.472 70.454 68.868 0.191 0.000 1.090 5 T HN 0.783 nan 8.240 nan 0.000 0.496 6 A N 2.546 125.515 122.820 0.249 0.000 2.520 6 A HA 0.289 4.609 4.320 -0.001 0.000 0.245 6 A C 1.019 178.675 177.584 0.119 0.000 1.072 6 A CA -0.380 51.768 52.037 0.185 0.000 0.761 6 A CB -0.863 18.271 19.000 0.223 0.000 1.004 6 A HN 0.955 nan 8.150 nan 0.000 0.499 7 N N 1.018 119.761 118.700 0.071 0.000 2.704 7 N HA -0.228 4.512 4.740 -0.001 0.000 0.259 7 N C 0.642 176.198 175.510 0.075 0.000 0.957 7 N CA 1.366 54.449 53.050 0.055 0.000 0.804 7 N CB -0.842 37.669 38.487 0.040 0.000 0.917 7 N HN 1.036 nan 8.380 nan 0.000 0.545 8 G N -1.653 107.204 108.800 0.094 0.000 3.517 8 G HA2 0.299 4.258 3.960 -0.001 0.000 0.173 8 G HA3 0.299 4.258 3.960 -0.001 0.000 0.173 8 G C -0.223 174.742 174.900 0.108 0.000 1.340 8 G CA 0.714 45.880 45.100 0.110 0.000 1.228 8 G HN 0.327 nan 8.290 nan 0.000 0.745 9 T N -0.886 113.757 114.554 0.149 0.000 2.718 9 T HA 0.735 5.085 4.350 -0.001 0.000 0.267 9 T C -1.183 173.618 174.700 0.168 0.000 0.957 9 T CA 0.391 62.577 62.100 0.143 0.000 1.025 9 T CB 1.408 70.368 68.868 0.154 0.000 1.355 9 T HN 1.448 nan 8.240 nan 0.000 0.572 10 A N 0.645 123.558 122.820 0.155 0.000 2.572 10 A HA 0.768 5.088 4.320 -0.001 0.000 0.295 10 A C -1.485 176.182 177.584 0.139 0.000 1.072 10 A CA -0.687 51.457 52.037 0.178 0.000 0.691 10 A CB 1.106 20.181 19.000 0.124 0.000 1.291 10 A HN 0.742 nan 8.150 nan 0.000 0.404 11 I N 2.996 123.673 120.570 0.179 0.000 2.355 11 I HA 0.387 4.557 4.170 -0.001 0.000 0.288 11 I C -2.112 174.083 176.117 0.131 0.000 0.999 11 I CA -1.976 59.351 61.300 0.045 0.000 1.163 11 I CB 2.211 40.159 38.000 -0.087 0.000 1.316 11 I HN 0.501 nan 8.210 nan 0.000 0.454 12 P HA 0.280 nan 4.420 nan 0.000 0.282 12 P C -0.083 177.219 177.300 0.004 0.000 1.287 12 P CA -0.533 62.582 63.100 0.025 0.000 0.792 12 P CB 1.038 32.720 31.700 -0.029 0.000 1.163 13 I N -0.013 120.573 120.570 0.027 0.000 2.906 13 I HA -0.005 4.165 4.170 -0.001 0.000 0.302 13 I C 1.743 177.683 176.117 -0.296 0.000 1.220 13 I CA 2.183 63.487 61.300 0.007 0.000 1.441 13 I CB -0.981 37.043 38.000 0.039 0.000 1.336 13 I HN 0.829 nan 8.210 nan 0.000 0.565 14 G N 3.309 111.708 108.800 -0.667 0.000 2.195 14 G HA2 0.048 4.007 3.960 -0.001 0.000 0.224 14 G HA3 0.048 4.007 3.960 -0.001 0.000 0.224 14 G C 0.586 174.755 174.900 -1.218 0.000 0.990 14 G CA -0.276 43.901 45.100 -1.538 0.000 0.639 14 G HN 1.657 nan 8.290 nan 0.000 0.514 15 G N -1.331 106.779 108.800 -1.149 0.000 2.698 15 G HA2 0.516 4.476 3.960 -0.001 0.000 0.225 15 G HA3 0.516 4.476 3.960 -0.001 0.000 0.225 15 G C 0.920 175.281 174.900 -0.898 0.000 1.345 15 G CA 0.815 44.957 45.100 -1.598 0.000 0.871 15 G HN 2.693 nan 8.290 nan 0.000 0.540 16 G N -2.110 106.249 108.800 -0.735 0.000 2.334 16 G HA2 0.657 4.617 3.960 -0.001 0.000 0.249 16 G HA3 0.657 4.617 3.960 -0.001 0.000 0.249 16 G C -0.371 174.263 174.900 -0.443 0.000 1.327 16 G CA 1.097 45.919 45.100 -0.464 0.000 0.979 16 G HN 2.436 nan 8.290 nan 0.000 0.471 17 S N -0.934 114.557 115.700 -0.349 0.000 2.540 17 S HA 0.935 5.405 4.470 -0.001 0.000 0.275 17 S C -0.333 174.118 174.600 -0.249 0.000 1.123 17 S CA 0.861 58.877 58.200 -0.306 0.000 0.907 17 S CB 1.283 64.376 63.200 -0.178 0.000 1.081 17 S HN 2.314 nan 8.310 nan 0.000 0.476 18 A N 3.257 125.945 122.820 -0.220 0.000 2.566 18 A HA 0.815 5.135 4.320 -0.001 0.000 0.292 18 A C -1.432 176.227 177.584 0.126 0.000 1.112 18 A CA -0.921 51.115 52.037 -0.002 0.000 0.707 18 A CB 1.215 20.281 19.000 0.111 0.000 1.302 18 A HN 0.727 nan 8.150 nan 0.000 0.409 19 N N 0.019 118.806 118.700 0.146 0.000 2.456 19 N HA 0.541 5.280 4.740 -0.001 0.000 0.288 19 N C -1.062 174.466 175.510 0.031 0.000 1.059 19 N CA -0.230 52.871 53.050 0.085 0.000 0.946 19 N CB 1.721 40.173 38.487 -0.059 0.000 1.150 19 N HN 0.338 nan 8.380 nan 0.000 0.479 20 V N 2.922 122.818 119.914 -0.030 0.000 2.409 20 V HA 0.356 4.475 4.120 -0.001 0.000 0.291 20 V C -1.014 174.975 176.094 -0.176 0.000 1.020 20 V CA -0.735 61.561 62.300 -0.007 0.000 0.848 20 V CB 0.416 32.293 31.823 0.091 0.000 0.990 20 V HN 0.486 nan 8.190 nan 0.000 0.430 21 Y N 4.043 124.437 120.300 0.156 0.000 2.369 21 Y HA 0.620 5.170 4.550 -0.000 0.000 0.337 21 Y C 0.193 176.143 175.900 0.084 0.000 0.961 21 Y CA -0.927 57.251 58.100 0.131 0.000 1.186 21 Y CB 1.896 40.402 38.460 0.076 0.000 1.139 21 Y HN 0.546 nan 8.280 nan 0.000 0.494 22 V N 0.509 120.523 119.914 0.167 0.000 2.555 22 V HA 0.588 4.708 4.120 -0.001 0.000 0.302 22 V C -0.551 175.585 176.094 0.070 0.000 1.038 22 V CA -1.168 61.183 62.300 0.084 0.000 0.887 22 V CB 1.692 33.525 31.823 0.017 0.000 0.991 22 V HN 0.631 nan 8.190 nan 0.000 0.434 23 N N 4.192 122.920 118.700 0.047 0.000 2.520 23 N HA 0.585 5.325 4.740 -0.001 0.000 0.273 23 N C -0.689 174.823 175.510 0.004 0.000 1.155 23 N CA -0.030 53.039 53.050 0.032 0.000 0.967 23 N CB 1.527 40.031 38.487 0.028 0.000 1.092 23 N HN 0.727 nan 8.380 nan 0.000 0.457 24 L N 0.767 121.992 121.223 0.004 0.000 2.341 24 L HA 0.582 4.921 4.340 -0.001 0.000 0.267 24 L C 0.437 177.305 176.870 -0.003 0.000 1.009 24 L CA -1.391 53.438 54.840 -0.019 0.000 0.819 24 L CB 1.567 43.606 42.059 -0.032 0.000 1.323 24 L HN 0.431 nan 8.230 nan 0.000 0.425 25 A N 2.837 125.652 122.820 -0.008 0.000 2.567 25 A HA 0.169 4.488 4.320 -0.001 0.000 0.240 25 A C -1.492 176.108 177.584 0.028 0.000 1.053 25 A CA -0.600 51.444 52.037 0.011 0.000 0.755 25 A CB -0.374 18.635 19.000 0.016 0.000 0.978 25 A HN 0.628 nan 8.150 nan 0.000 0.507 26 P HA 0.001 nan 4.420 nan 0.000 0.223 26 P C 0.038 177.370 177.300 0.053 0.000 1.151 26 P CA 0.914 64.038 63.100 0.041 0.000 0.787 26 P CB 0.136 31.856 31.700 0.033 0.000 0.788 27 V N 0.539 120.484 119.914 0.053 0.000 2.569 27 V HA 0.266 4.386 4.120 -0.001 0.000 0.301 27 V C -0.570 175.568 176.094 0.072 0.000 1.044 27 V CA -0.703 61.633 62.300 0.060 0.000 0.874 27 V CB 2.925 34.774 31.823 0.043 0.000 1.002 27 V HN -0.319 nan 8.190 nan 0.000 0.424 28 V N 5.096 125.069 119.914 0.099 0.000 2.447 28 V HA 0.452 4.571 4.120 -0.001 0.000 0.292 28 V C -0.002 176.143 176.094 0.085 0.000 1.021 28 V CA -0.939 61.428 62.300 0.112 0.000 0.850 28 V CB 1.813 33.753 31.823 0.196 0.000 1.005 28 V HN 0.816 nan 8.190 nan 0.000 0.426 29 N N 1.931 120.664 118.700 0.056 0.000 2.444 29 N HA 0.315 5.054 4.740 -0.001 0.000 0.255 29 N C -0.004 175.517 175.510 0.019 0.000 1.255 29 N CA -0.268 52.800 53.050 0.030 0.000 0.933 29 N CB 1.938 40.440 38.487 0.024 0.000 1.143 29 N HN 0.423 nan 8.380 nan 0.000 0.453 30 V N 0.940 120.849 119.914 -0.008 0.000 2.788 30 V HA 0.104 4.223 4.120 -0.001 0.000 0.307 30 V C 1.644 177.740 176.094 0.003 0.000 1.069 30 V CA 1.308 63.596 62.300 -0.020 0.000 1.173 30 V CB 0.273 32.077 31.823 -0.033 0.000 0.925 30 V HN 1.057 nan 8.190 nan 0.000 0.492 31 G N 2.998 111.804 108.800 0.010 0.000 2.320 31 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 31 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 31 G C 0.309 175.232 174.900 0.038 0.000 1.033 31 G CA 0.474 45.586 45.100 0.021 0.000 0.620 31 G HN 0.669 nan 8.290 nan 0.000 0.517 32 Q N 0.370 120.199 119.800 0.048 0.000 2.318 32 Q HA 0.489 4.828 4.340 -0.001 0.000 0.222 32 Q C -0.181 175.876 176.000 0.096 0.000 1.003 32 Q CA -0.498 55.343 55.803 0.064 0.000 0.936 32 Q CB 0.479 29.253 28.738 0.061 0.000 1.204 32 Q HN 0.357 nan 8.270 nan 0.000 0.524 33 N N 1.299 120.057 118.700 0.098 0.000 2.362 33 N HA 0.266 5.006 4.740 -0.001 0.000 0.298 33 N C -1.454 174.110 175.510 0.091 0.000 1.048 33 N CA -0.396 52.726 53.050 0.119 0.000 0.858 33 N CB 1.301 39.869 38.487 0.135 0.000 1.218 33 N HN 0.355 nan 8.380 nan 0.000 0.488 34 L N 3.764 125.037 121.223 0.082 0.000 2.264 34 L HA 0.428 4.768 4.340 -0.001 0.000 0.289 34 L C -0.954 175.844 176.870 -0.120 0.000 1.044 34 L CA -0.472 54.357 54.840 -0.019 0.000 0.807 34 L CB 0.972 42.985 42.059 -0.075 0.000 1.192 34 L HN 0.142 nan 8.230 nan 0.000 0.425 35 V N 6.265 126.084 119.914 -0.159 0.000 2.370 35 V HA 0.330 4.449 4.120 -0.001 0.000 0.279 35 V C 0.050 175.973 176.094 -0.285 0.000 1.029 35 V CA -0.576 61.536 62.300 -0.314 0.000 0.870 35 V CB 1.900 33.539 31.823 -0.306 0.000 0.984 35 V HN 0.540 nan 8.190 nan 0.000 0.451 36 V N 3.769 123.470 119.914 -0.356 0.000 2.257 36 V HA 0.326 4.446 4.120 -0.001 0.000 0.269 36 V C -0.238 175.678 176.094 -0.298 0.000 1.040 36 V CA -0.583 61.551 62.300 -0.277 0.000 0.813 36 V CB 1.192 32.855 31.823 -0.267 0.000 1.065 36 V HN 0.832 nan 8.190 nan 0.000 0.457 37 D N 4.423 124.680 120.400 -0.238 0.000 2.380 37 D HA 0.255 4.894 4.640 -0.001 0.000 0.230 37 D C 0.759 176.950 176.300 -0.181 0.000 1.154 37 D CA -0.442 53.428 54.000 -0.217 0.000 0.859 37 D CB 1.494 42.194 40.800 -0.166 0.000 1.045 37 D HN 0.193 nan 8.370 nan 0.000 0.495 38 L N 3.020 124.119 121.223 -0.207 0.000 2.492 38 L HA -0.050 4.290 4.340 -0.001 0.000 0.223 38 L C 2.323 179.044 176.870 -0.248 0.000 1.132 38 L CA 0.575 55.294 54.840 -0.202 0.000 0.850 38 L CB -1.510 40.438 42.059 -0.186 0.000 0.966 38 L HN 0.457 nan 8.230 nan 0.000 0.454 39 S N -0.418 115.143 115.700 -0.231 0.000 2.440 39 S HA -0.169 4.301 4.470 -0.001 0.000 0.238 39 S C 1.802 176.202 174.600 -0.333 0.000 1.010 39 S CA 1.592 59.638 58.200 -0.257 0.000 0.972 39 S CB -0.668 62.439 63.200 -0.155 0.000 0.774 39 S HN 0.578 nan 8.310 nan 0.000 0.501 40 T N -2.730 111.701 114.554 -0.206 0.000 3.107 40 T HA 0.278 4.628 4.350 -0.001 0.000 0.249 40 T C 1.536 176.215 174.700 -0.035 0.000 1.096 40 T CA -0.151 61.913 62.100 -0.060 0.000 1.012 40 T CB 0.134 69.018 68.868 0.026 0.000 0.977 40 T HN 0.285 nan 8.240 nan 0.000 0.527 41 Q N 0.181 119.838 119.800 -0.239 0.000 2.477 41 Q HA 0.465 4.804 4.340 -0.001 0.000 0.252 41 Q C 0.370 176.237 176.000 -0.221 0.000 0.869 41 Q CA 0.394 56.135 55.803 -0.103 0.000 0.969 41 Q CB 1.083 29.766 28.738 -0.091 0.000 1.144 41 Q HN 0.532 nan 8.270 nan 0.000 0.577 42 I N 1.144 121.389 120.570 -0.542 0.000 2.406 42 I HA 0.348 4.517 4.170 -0.001 0.000 0.290 42 I C -1.108 174.635 176.117 -0.625 0.000 0.999 42 I CA -0.563 60.415 61.300 -0.537 0.000 1.124 42 I CB 1.157 38.757 38.000 -0.666 0.000 1.289 42 I HN -0.176 nan 8.210 nan 0.000 0.441 43 F N 4.642 124.552 119.950 -0.066 0.000 2.556 43 F HA 0.604 5.131 4.527 0.000 0.000 0.314 43 F C -0.162 175.628 175.800 -0.016 0.000 1.106 43 F CA -0.562 57.454 58.000 0.026 0.000 0.911 43 F CB 1.755 40.772 39.000 0.029 0.000 1.190 43 F HN 0.340 nan 8.300 nan 0.000 0.448 44 c N 2.129 120.823 118.600 0.156 0.000 2.971 44 c HA 0.765 5.335 4.570 -0.001 0.000 0.310 44 c C -0.851 173.256 174.090 0.027 0.000 1.285 44 c CA -0.653 55.560 56.329 -0.193 0.000 1.593 44 c CB 2.143 44.203 42.510 -0.749 0.000 2.076 44 c HN 0.946 nan 8.230 nan 0.000 0.472 45 H N 0.415 119.264 119.070 -0.369 0.000 3.008 45 H HA 0.488 5.043 4.556 -0.001 0.000 0.354 45 H C -1.712 173.531 175.328 -0.141 0.000 1.252 45 H CA -0.462 55.532 56.048 -0.091 0.000 1.117 45 H CB 1.160 30.887 29.762 -0.059 0.000 1.857 45 H HN 0.611 nan 8.280 nan 0.000 0.547 46 N N 0.542 119.305 118.700 0.105 0.000 2.438 46 N HA 0.062 4.802 4.740 -0.001 0.000 0.282 46 N C -0.188 175.389 175.510 0.112 0.000 1.037 46 N CA -0.105 53.031 53.050 0.142 0.000 0.942 46 N CB 1.314 39.922 38.487 0.202 0.000 1.136 46 N HN 0.593 nan 8.380 nan 0.000 0.481 47 D N 2.052 122.509 120.400 0.096 0.000 2.346 47 D HA -0.007 4.633 4.640 -0.001 0.000 0.206 47 D C -0.362 175.753 176.300 -0.308 0.000 1.001 47 D CA 0.967 54.964 54.000 -0.006 0.000 0.871 47 D CB 0.500 41.349 40.800 0.081 0.000 0.943 47 D HN 0.542 nan 8.370 nan 0.000 0.518 48 Y N -0.255 120.054 120.300 0.014 0.000 2.558 48 Y HA 0.202 4.752 4.550 -0.001 0.000 0.316 48 Y C -1.823 174.059 175.900 -0.030 0.000 0.967 48 Y CA -1.388 56.695 58.100 -0.029 0.000 1.126 48 Y CB 1.485 39.886 38.460 -0.098 0.000 1.155 48 Y HN -0.087 nan 8.280 nan 0.000 0.628 49 P HA -0.128 nan 4.420 nan 0.000 0.221 49 P C 0.810 178.139 177.300 0.047 0.000 1.150 49 P CA 1.359 64.493 63.100 0.058 0.000 0.800 49 P CB 0.537 32.267 31.700 0.050 0.000 0.787 50 E N -0.315 119.912 120.200 0.045 0.000 2.273 50 E HA -0.124 4.225 4.350 -0.001 0.000 0.198 50 E C 1.208 177.839 176.600 0.051 0.000 1.002 50 E CA 1.923 58.349 56.400 0.044 0.000 0.828 50 E CB -0.291 29.435 29.700 0.043 0.000 0.747 50 E HN 0.460 nan 8.360 nan 0.000 0.491 51 T N -2.251 112.336 114.554 0.055 0.000 2.964 51 T HA 0.286 4.635 4.350 -0.001 0.000 0.250 51 T C 0.748 175.454 174.700 0.010 0.000 0.982 51 T CA -0.237 61.883 62.100 0.034 0.000 0.959 51 T CB 0.566 69.437 68.868 0.006 0.000 1.141 51 T HN -0.111 nan 8.240 nan 0.000 0.494 52 I N 1.709 122.278 120.570 -0.002 0.000 2.608 52 I HA 0.439 4.608 4.170 -0.001 0.000 0.295 52 I C -0.912 175.191 176.117 -0.024 0.000 1.049 52 I CA -0.922 60.364 61.300 -0.025 0.000 1.063 52 I CB 2.628 40.567 38.000 -0.101 0.000 1.248 52 I HN -0.099 nan 8.210 nan 0.000 0.424 53 T N 3.220 117.725 114.554 -0.082 0.000 2.767 53 T HA 0.288 4.637 4.350 -0.001 0.000 0.284 53 T C -0.724 173.689 174.700 -0.479 0.000 0.973 53 T CA -0.546 61.416 62.100 -0.230 0.000 0.996 53 T CB 0.827 69.547 68.868 -0.248 0.000 0.927 53 T HN 0.336 nan 8.240 nan 0.000 0.456 54 D N 2.214 122.408 120.400 -0.344 0.000 2.198 54 D HA 0.309 4.949 4.640 -0.001 0.000 0.245 54 D C -0.705 175.371 176.300 -0.373 0.000 1.079 54 D CA -0.105 53.698 54.000 -0.328 0.000 0.854 54 D CB 1.067 41.846 40.800 -0.036 0.000 1.148 54 D HN 0.499 nan 8.370 nan 0.000 0.456 55 Y N 0.313 120.607 120.300 -0.011 0.000 2.352 55 Y HA 0.504 5.054 4.550 0.000 0.000 0.339 55 Y C 0.086 175.976 175.900 -0.018 0.000 0.992 55 Y CA -1.027 57.096 58.100 0.039 0.000 1.100 55 Y CB 1.836 40.317 38.460 0.034 0.000 1.192 55 Y HN -0.033 nan 8.280 nan 0.000 0.458 56 V N 2.926 123.008 119.914 0.281 0.000 2.525 56 V HA 0.454 4.573 4.120 -0.001 0.000 0.299 56 V C -0.339 176.007 176.094 0.419 0.000 1.034 56 V CA -0.732 61.702 62.300 0.224 0.000 0.863 56 V CB 2.013 33.967 31.823 0.218 0.000 0.999 56 V HN 0.898 nan 8.190 nan 0.000 0.423 57 T N 2.331 117.062 114.554 0.296 0.000 2.932 57 T HA 0.687 5.037 4.350 -0.001 0.000 0.289 57 T C -0.556 174.235 174.700 0.152 0.000 1.039 57 T CA -0.777 61.468 62.100 0.242 0.000 1.024 57 T CB 1.746 70.680 68.868 0.112 0.000 1.090 57 T HN 0.406 nan 8.240 nan 0.000 0.496 58 L N 2.651 123.691 121.223 -0.304 0.000 2.454 58 L HA 0.302 4.641 4.340 -0.001 0.000 0.284 58 L C 1.652 178.473 176.870 -0.082 0.000 1.139 58 L CA 0.185 54.924 54.840 -0.169 0.000 0.911 58 L CB -0.141 41.560 42.059 -0.598 0.000 1.262 58 L HN 0.971 nan 8.230 nan 0.000 0.453 59 Q N 4.126 123.955 119.800 0.049 0.000 2.079 59 Q HA -0.046 4.294 4.340 -0.001 0.000 0.200 59 Q C 0.436 176.449 176.000 0.022 0.000 0.974 59 Q CA 1.183 57.003 55.803 0.029 0.000 0.840 59 Q CB 0.335 29.106 28.738 0.055 0.000 0.898 59 Q HN 0.707 nan 8.270 nan 0.000 0.430 60 R N -1.435 119.105 120.500 0.066 0.000 2.629 60 R HA 0.496 4.835 4.340 -0.001 0.000 0.266 60 R C -1.737 174.645 176.300 0.136 0.000 1.051 60 R CA -0.148 55.991 56.100 0.066 0.000 0.895 60 R CB 1.762 32.094 30.300 0.053 0.000 1.246 60 R HN 0.174 nan 8.270 nan 0.000 0.459 61 G N 1.350 110.237 108.800 0.146 0.000 2.609 61 G HA2 0.535 4.495 3.960 -0.001 0.000 0.308 61 G HA3 0.535 4.495 3.960 -0.001 0.000 0.308 61 G C -1.352 173.583 174.900 0.058 0.000 1.369 61 G CA -0.428 44.851 45.100 0.299 0.000 0.958 61 G HN 0.475 nan 8.290 nan 0.000 0.499 62 S N -0.032 115.715 115.700 0.077 0.000 2.542 62 S HA 0.836 5.306 4.470 -0.001 0.000 0.293 62 S C 0.013 174.481 174.600 -0.221 0.000 1.089 62 S CA -0.627 57.436 58.200 -0.229 0.000 0.961 62 S CB 2.087 65.224 63.200 -0.106 0.000 1.062 62 S HN 1.206 nan 8.310 nan 0.000 0.483 63 A N 1.573 124.061 122.820 -0.554 0.000 2.312 63 A HA 0.850 5.170 4.320 -0.001 0.000 0.328 63 A C -1.427 175.812 177.584 -0.576 0.000 1.158 63 A CA -0.459 51.404 52.037 -0.290 0.000 0.821 63 A CB 0.320 19.169 19.000 -0.252 0.000 1.170 63 A HN 0.745 nan 8.150 nan 0.000 0.490 64 Y N -0.022 120.291 120.300 0.022 0.000 2.638 64 Y HA 0.581 5.132 4.550 0.001 0.000 0.339 64 Y C 1.133 177.048 175.900 0.026 0.000 1.084 64 Y CA 0.152 58.254 58.100 0.004 0.000 1.068 64 Y CB 1.532 39.976 38.460 -0.027 0.000 1.294 64 Y HN 1.445 nan 8.280 nan 0.000 0.480 65 G N 0.840 109.755 108.800 0.193 0.000 2.614 65 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.303 65 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.303 65 G C 1.272 176.249 174.900 0.128 0.000 1.270 65 G CA 0.515 45.699 45.100 0.139 0.000 0.988 65 G HN 1.448 nan 8.290 nan 0.000 0.551 66 G N -1.029 107.856 108.800 0.141 0.000 2.448 66 G HA2 0.097 4.057 3.960 -0.001 0.000 0.219 66 G HA3 0.097 4.057 3.960 -0.001 0.000 0.219 66 G C 1.822 176.896 174.900 0.289 0.000 1.127 66 G CA 2.141 47.357 45.100 0.193 0.000 0.766 66 G HN 1.148 nan 8.290 nan 0.000 0.552 67 V N 0.498 120.535 119.914 0.205 0.000 2.358 67 V HA -0.111 4.009 4.120 -0.001 0.000 0.246 67 V C 2.643 178.874 176.094 0.228 0.000 1.047 67 V CA 1.546 63.975 62.300 0.214 0.000 1.035 67 V CB -0.344 31.527 31.823 0.081 0.000 0.658 67 V HN 0.375 nan 8.190 nan 0.000 0.452 68 L N 1.095 122.390 121.223 0.120 0.000 2.017 68 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 68 L C 2.627 179.532 176.870 0.057 0.000 1.073 68 L CA 2.734 57.592 54.840 0.031 0.000 0.745 68 L CB -0.720 41.308 42.059 -0.052 0.000 0.894 68 L HN 0.508 nan 8.230 nan 0.000 0.432 69 S N -1.679 114.070 115.700 0.082 0.000 2.425 69 S HA 0.017 4.487 4.470 -0.001 0.000 0.225 69 S C 1.482 176.112 174.600 0.050 0.000 1.024 69 S CA 0.723 58.956 58.200 0.056 0.000 0.951 69 S CB -0.400 62.829 63.200 0.049 0.000 0.796 69 S HN 0.555 nan 8.310 nan 0.000 0.498 70 N N 0.006 118.767 118.700 0.101 0.000 2.184 70 N HA 0.401 5.140 4.740 -0.001 0.000 0.206 70 N C -1.105 174.233 175.510 -0.286 0.000 1.151 70 N CA 0.098 53.110 53.050 -0.063 0.000 0.878 70 N CB 0.500 38.945 38.487 -0.070 0.000 1.014 70 N HN 0.363 nan 8.380 nan 0.000 0.512 71 F N 0.111 120.085 119.950 0.040 0.000 2.613 71 F HA 0.477 5.004 4.527 -0.001 0.000 0.314 71 F C 0.383 176.219 175.800 0.060 0.000 1.075 71 F CA -1.001 57.031 58.000 0.054 0.000 0.945 71 F CB 1.813 40.855 39.000 0.069 0.000 1.310 71 F HN -0.251 nan 8.300 nan 0.000 0.467 72 S N 0.257 116.109 115.700 0.254 0.000 2.667 72 S HA 1.029 5.499 4.470 -0.001 0.000 0.292 72 S C -0.500 174.234 174.600 0.224 0.000 1.126 72 S CA -0.183 58.133 58.200 0.193 0.000 0.881 72 S CB 2.210 65.474 63.200 0.107 0.000 1.132 72 S HN 1.504 nan 8.310 nan 0.000 0.492 73 G N 0.251 109.177 108.800 0.210 0.000 2.368 73 G HA2 0.471 4.430 3.960 -0.001 0.000 0.269 73 G HA3 0.471 4.430 3.960 -0.001 0.000 0.269 73 G C -0.728 174.314 174.900 0.236 0.000 1.291 73 G CA 0.018 45.243 45.100 0.208 0.000 0.903 73 G HN 1.714 nan 8.290 nan 0.000 0.483 74 T N -2.897 111.793 114.554 0.227 0.000 2.901 74 T HA 0.759 5.109 4.350 -0.001 0.000 0.293 74 T C -1.119 173.705 174.700 0.208 0.000 1.084 74 T CA -0.399 61.834 62.100 0.222 0.000 1.008 74 T CB 1.908 70.853 68.868 0.127 0.000 1.170 74 T HN 1.782 nan 8.240 nan 0.000 0.509 75 V N 1.070 121.119 119.914 0.225 0.000 2.417 75 V HA 0.654 4.774 4.120 -0.001 0.000 0.291 75 V C -0.455 175.784 176.094 0.241 0.000 1.024 75 V CA -0.884 61.508 62.300 0.154 0.000 0.861 75 V CB 1.285 33.167 31.823 0.099 0.000 0.985 75 V HN 1.033 nan 8.190 nan 0.000 0.436 76 K N 5.869 126.409 120.400 0.233 0.000 2.264 76 K HA 0.347 4.667 4.320 -0.001 0.000 0.277 76 K C -1.594 175.131 176.600 0.209 0.000 1.067 76 K CA -0.490 55.917 56.287 0.201 0.000 0.900 76 K CB 0.658 33.266 32.500 0.179 0.000 1.124 76 K HN 0.713 nan 8.250 nan 0.000 0.469 77 Y N 3.629 124.009 120.300 0.135 0.000 2.334 77 Y HA 0.182 4.731 4.550 -0.001 0.000 0.336 77 Y C -0.033 175.909 175.900 0.070 0.000 0.960 77 Y CA -0.532 57.588 58.100 0.032 0.000 1.164 77 Y CB 1.262 39.734 38.460 0.021 0.000 1.155 77 Y HN 0.820 nan 8.280 nan 0.000 0.478 78 S N 4.525 120.015 115.700 -0.350 0.000 3.280 78 S HA -0.198 4.272 4.470 -0.001 0.000 0.349 78 S C 1.220 175.759 174.600 -0.102 0.000 0.936 78 S CA 1.741 59.776 58.200 -0.275 0.000 1.301 78 S CB -1.474 61.481 63.200 -0.409 0.000 0.907 78 S HN 1.949 nan 8.310 nan 0.000 0.516 79 G N -0.017 108.751 108.800 -0.053 0.000 2.336 79 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.233 79 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.233 79 G C 0.112 174.980 174.900 -0.054 0.000 1.053 79 G CA 0.230 45.302 45.100 -0.047 0.000 0.625 79 G HN 1.329 nan 8.290 nan 0.000 0.511 80 S N 0.844 116.532 115.700 -0.020 0.000 2.554 80 S HA 0.712 5.181 4.470 -0.001 0.000 0.278 80 S C 0.191 174.614 174.600 -0.294 0.000 1.242 80 S CA -0.052 58.056 58.200 -0.153 0.000 1.051 80 S CB 1.849 64.984 63.200 -0.109 0.000 0.986 80 S HN 0.524 nan 8.310 nan 0.000 0.502 81 S N 1.429 116.848 115.700 -0.469 0.000 2.578 81 S HA 0.702 5.172 4.470 -0.001 0.000 0.283 81 S C -1.205 172.959 174.600 -0.728 0.000 1.195 81 S CA -0.464 57.505 58.200 -0.385 0.000 1.050 81 S CB 0.338 63.399 63.200 -0.231 0.000 1.012 81 S HN 0.598 nan 8.310 nan 0.000 0.511 82 Y N 0.605 120.939 120.300 0.057 0.000 2.588 82 Y HA 0.432 4.981 4.550 -0.002 0.000 0.343 82 Y C -2.443 173.513 175.900 0.093 0.000 1.065 82 Y CA -2.400 55.741 58.100 0.068 0.000 1.038 82 Y CB 0.992 39.498 38.460 0.077 0.000 1.297 82 Y HN 0.417 nan 8.280 nan 0.000 0.467 83 P HA 0.057 nan 4.420 nan 0.000 0.268 83 P C -1.042 176.410 177.300 0.252 0.000 1.205 83 P CA 0.458 63.669 63.100 0.186 0.000 0.771 83 P CB 0.708 32.477 31.700 0.116 0.000 0.858 84 F N 4.140 124.133 119.950 0.072 0.000 2.539 84 F HA 0.494 5.020 4.527 -0.001 0.000 0.318 84 F C -2.505 173.313 175.800 0.030 0.000 1.135 84 F CA -2.780 55.250 58.000 0.049 0.000 0.915 84 F CB 1.509 40.541 39.000 0.054 0.000 1.176 84 F HN 0.156 nan 8.300 nan 0.000 0.440 85 P HA 0.145 nan 4.420 nan 0.000 0.268 85 P C -0.540 176.613 177.300 -0.245 0.000 1.208 85 P CA -0.131 62.485 63.100 -0.806 0.000 0.777 85 P CB 0.458 31.803 31.700 -0.592 0.000 0.875 86 T N -2.594 111.883 114.554 -0.129 0.000 2.849 86 T HA 0.371 4.721 4.350 -0.001 0.000 0.284 86 T C 0.891 175.576 174.700 -0.025 0.000 1.004 86 T CA 0.206 62.307 62.100 0.003 0.000 1.021 86 T CB 0.414 69.302 68.868 0.034 0.000 1.013 86 T HN 0.546 nan 8.240 nan 0.000 0.527 87 T N -3.105 111.450 114.554 0.002 0.000 3.016 87 T HA 0.379 4.728 4.350 -0.001 0.000 0.271 87 T C 0.426 175.124 174.700 -0.004 0.000 0.968 87 T CA 0.161 62.259 62.100 -0.003 0.000 0.891 87 T CB -0.188 68.686 68.868 0.010 0.000 1.149 87 T HN 1.103 nan 8.240 nan 0.000 0.524 88 S N 0.140 115.831 115.700 -0.014 0.000 2.547 88 S HA 0.525 4.994 4.470 -0.001 0.000 0.270 88 S C -1.029 173.527 174.600 -0.073 0.000 1.150 88 S CA -0.948 57.235 58.200 -0.029 0.000 0.850 88 S CB 1.954 65.147 63.200 -0.011 0.000 1.118 88 S HN 0.386 nan 8.310 nan 0.000 0.461 89 E N 1.538 121.701 120.200 -0.061 0.000 2.452 89 E HA 0.270 4.619 4.350 -0.001 0.000 0.261 89 E C 0.559 177.078 176.600 -0.134 0.000 0.987 89 E CA -0.066 56.286 56.400 -0.080 0.000 0.926 89 E CB 0.475 30.154 29.700 -0.034 0.000 0.934 89 E HN 0.741 nan 8.360 nan 0.000 0.452 90 T N 2.338 116.769 114.554 -0.205 0.000 2.828 90 T HA 0.302 4.651 4.350 -0.001 0.000 0.290 90 T C -2.175 172.522 174.700 -0.005 0.000 1.019 90 T CA -1.556 60.402 62.100 -0.236 0.000 1.031 90 T CB 0.733 69.436 68.868 -0.275 0.000 1.001 90 T HN 0.312 nan 8.240 nan 0.000 0.531 91 P HA 0.130 nan 4.420 nan 0.000 0.270 91 P C -0.080 177.358 177.300 0.230 0.000 1.216 91 P CA -0.208 62.976 63.100 0.140 0.000 0.788 91 P CB 0.332 32.129 31.700 0.162 0.000 0.883 92 R N 0.182 120.789 120.500 0.179 0.000 2.490 92 R HA 0.437 4.777 4.340 -0.001 0.000 0.278 92 R C -0.623 175.828 176.300 0.251 0.000 1.069 92 R CA -0.731 55.516 56.100 0.245 0.000 1.080 92 R CB 0.514 30.917 30.300 0.172 0.000 1.030 92 R HN 0.211 nan 8.270 nan 0.000 0.491 93 V N 3.257 123.370 119.914 0.331 0.000 2.483 93 V HA 0.232 4.351 4.120 -0.001 0.000 0.295 93 V C -0.056 176.241 176.094 0.337 0.000 1.035 93 V CA -0.794 61.649 62.300 0.238 0.000 0.896 93 V CB 2.000 33.931 31.823 0.181 0.000 0.986 93 V HN 0.447 nan 8.190 nan 0.000 0.447 94 V N 5.126 125.163 119.914 0.204 0.000 2.546 94 V HA 0.327 4.446 4.120 -0.001 0.000 0.284 94 V C -0.834 175.304 176.094 0.074 0.000 1.050 94 V CA -0.358 62.065 62.300 0.205 0.000 0.981 94 V CB 1.060 32.973 31.823 0.150 0.000 0.990 94 V HN 0.701 nan 8.190 nan 0.000 0.474 95 Y N 4.550 124.907 120.300 0.095 0.000 2.328 95 Y HA 0.406 4.955 4.550 -0.001 0.000 0.337 95 Y C 0.712 176.653 175.900 0.069 0.000 0.966 95 Y CA -1.170 57.005 58.100 0.125 0.000 1.136 95 Y CB 1.335 39.947 38.460 0.254 0.000 1.170 95 Y HN 0.788 nan 8.280 nan 0.000 0.470 96 N N -0.067 118.704 118.700 0.118 0.000 2.307 96 N HA 0.185 4.924 4.740 -0.001 0.000 0.248 96 N C -0.752 174.800 175.510 0.070 0.000 1.322 96 N CA -0.246 52.848 53.050 0.074 0.000 0.861 96 N CB 0.969 39.477 38.487 0.035 0.000 1.303 96 N HN 0.294 nan 8.380 nan 0.000 0.498 97 S N -0.392 115.370 115.700 0.102 0.000 2.550 97 S HA 0.446 4.916 4.470 -0.001 0.000 0.270 97 S C -0.082 174.590 174.600 0.121 0.000 1.145 97 S CA -0.728 57.521 58.200 0.081 0.000 0.852 97 S CB 1.330 64.561 63.200 0.052 0.000 1.119 97 S HN 0.145 nan 8.310 nan 0.000 0.465 98 R N 0.790 121.336 120.500 0.077 0.000 2.299 98 R HA 0.140 4.480 4.340 -0.001 0.000 0.197 98 R C 0.051 176.360 176.300 0.016 0.000 0.971 98 R CA 0.480 56.627 56.100 0.079 0.000 1.030 98 R CB -0.127 30.168 30.300 -0.008 0.000 0.932 98 R HN 0.507 nan 8.270 nan 0.000 0.477 99 T N 1.619 116.193 114.554 0.033 0.000 2.806 99 T HA 0.069 4.418 4.350 -0.001 0.000 0.290 99 T C -0.431 174.311 174.700 0.071 0.000 0.966 99 T CA -0.608 61.492 62.100 -0.000 0.000 1.060 99 T CB 1.107 69.972 68.868 -0.005 0.000 0.927 99 T HN 0.037 nan 8.240 nan 0.000 0.485 100 D N 3.443 123.865 120.400 0.036 0.000 2.662 100 D HA -0.027 4.612 4.640 -0.001 0.000 0.233 100 D C 0.288 176.725 176.300 0.228 0.000 1.129 100 D CA 0.913 55.000 54.000 0.145 0.000 0.851 100 D CB 0.550 41.373 40.800 0.038 0.000 1.152 100 D HN 0.329 nan 8.370 nan 0.000 0.507 101 K N 3.221 123.819 120.400 0.329 0.000 2.221 101 K HA 0.340 4.660 4.320 -0.001 0.000 0.258 101 K C -2.624 174.209 176.600 0.389 0.000 0.944 101 K CA -2.117 54.347 56.287 0.295 0.000 0.823 101 K CB 1.677 34.249 32.500 0.120 0.000 1.113 101 K HN 0.001 nan 8.250 nan 0.000 0.431 102 P HA -0.119 nan 4.420 nan 0.000 0.265 102 P C -1.089 176.321 177.300 0.184 0.000 1.187 102 P CA 0.002 63.092 63.100 -0.017 0.000 0.766 102 P CB 0.293 31.954 31.700 -0.064 0.000 0.820 103 W N 6.902 128.134 121.300 -0.113 0.000 2.485 103 W HA 0.236 4.896 4.660 -0.000 0.000 0.315 103 W C -1.884 174.627 176.519 -0.012 0.000 1.304 103 W CA -2.526 54.840 57.345 0.034 0.000 1.345 103 W CB -0.020 29.401 29.460 -0.065 0.000 1.368 103 W HN 0.323 nan 8.180 nan 0.000 0.497 104 P HA 0.036 nan 4.420 nan 0.000 0.226 104 P C -0.812 176.332 177.300 -0.260 0.000 1.783 104 P CA 0.304 63.286 63.100 -0.197 0.000 0.980 104 P CB -0.036 31.529 31.700 -0.224 0.000 1.967 105 V N 1.441 121.137 119.914 -0.364 0.000 2.495 105 V HA 0.767 4.886 4.120 -0.001 0.000 0.298 105 V C 0.155 176.087 176.094 -0.271 0.000 1.031 105 V CA -0.818 61.253 62.300 -0.381 0.000 0.871 105 V CB 1.831 33.148 31.823 -0.843 0.000 0.988 105 V HN 0.409 nan 8.190 nan 0.000 0.432 106 A N 5.426 128.134 122.820 -0.188 0.000 2.455 106 A HA 0.861 5.180 4.320 -0.001 0.000 0.300 106 A C -1.141 176.261 177.584 -0.303 0.000 1.040 106 A CA -0.572 51.308 52.037 -0.261 0.000 0.697 106 A CB 1.293 20.151 19.000 -0.238 0.000 1.265 106 A HN 0.770 nan 8.150 nan 0.000 0.407 107 L N 1.858 122.807 121.223 -0.456 0.000 2.289 107 L HA 0.418 4.758 4.340 -0.001 0.000 0.285 107 L C -1.237 175.321 176.870 -0.521 0.000 1.049 107 L CA -0.427 54.135 54.840 -0.462 0.000 0.804 107 L CB 0.795 42.507 42.059 -0.578 0.000 1.195 107 L HN 0.714 nan 8.230 nan 0.000 0.428 108 Y N 4.338 124.558 120.300 -0.134 0.000 2.478 108 Y HA 0.513 5.063 4.550 -0.000 0.000 0.329 108 Y C -0.214 175.682 175.900 -0.005 0.000 0.967 108 Y CA -0.377 57.688 58.100 -0.058 0.000 1.255 108 Y CB 1.059 39.501 38.460 -0.031 0.000 1.103 108 Y HN 0.355 nan 8.280 nan 0.000 0.497 109 L N 2.950 124.215 121.223 0.070 0.000 2.362 109 L HA 0.689 5.028 4.340 -0.001 0.000 0.275 109 L C -0.104 176.938 176.870 0.287 0.000 0.998 109 L CA -0.664 54.260 54.840 0.141 0.000 0.820 109 L CB 2.335 44.357 42.059 -0.060 0.000 1.270 109 L HN 0.414 nan 8.230 nan 0.000 0.415 110 T N 3.207 117.984 114.554 0.372 0.000 2.881 110 T HA 0.508 4.857 4.350 -0.001 0.000 0.290 110 T C -2.723 172.081 174.700 0.173 0.000 1.000 110 T CA -1.723 60.553 62.100 0.293 0.000 0.978 110 T CB 1.968 70.928 68.868 0.153 0.000 0.997 110 T HN 0.169 nan 8.240 nan 0.000 0.443 111 P HA 0.089 nan 4.420 nan 0.000 0.265 111 P C -0.056 177.111 177.300 -0.221 0.000 1.187 111 P CA -0.381 62.438 63.100 -0.469 0.000 0.766 111 P CB 0.195 31.671 31.700 -0.373 0.000 0.820 112 V N 0.807 120.579 119.914 -0.238 0.000 2.999 112 V HA 0.022 4.142 4.120 -0.001 0.000 0.307 112 V C 1.445 177.472 176.094 -0.112 0.000 1.084 112 V CA 0.675 62.901 62.300 -0.122 0.000 1.155 112 V CB 0.020 31.785 31.823 -0.096 0.000 0.975 112 V HN 0.675 nan 8.190 nan 0.000 0.490 113 S N 1.589 117.249 115.700 -0.066 0.000 2.442 113 S HA -0.147 4.322 4.470 -0.001 0.000 0.236 113 S C 1.547 176.115 174.600 -0.053 0.000 1.007 113 S CA 1.105 59.274 58.200 -0.052 0.000 0.965 113 S CB -0.750 62.431 63.200 -0.031 0.000 0.773 113 S HN 1.510 nan 8.310 nan 0.000 0.504 114 S N 0.742 116.407 115.700 -0.058 0.000 2.556 114 S HA 0.626 5.095 4.470 -0.001 0.000 0.216 114 S C 0.601 175.165 174.600 -0.061 0.000 0.970 114 S CA -0.157 58.014 58.200 -0.048 0.000 0.912 114 S CB -0.177 63.001 63.200 -0.037 0.000 0.790 114 S HN 0.697 nan 8.310 nan 0.000 0.504 115 A N 0.832 123.594 122.820 -0.096 0.000 2.388 115 A HA 0.747 5.066 4.320 -0.001 0.000 0.257 115 A C 0.549 178.082 177.584 -0.084 0.000 1.095 115 A CA 0.059 52.027 52.037 -0.115 0.000 0.791 115 A CB 0.187 19.050 19.000 -0.228 0.000 1.029 115 A HN 0.808 nan 8.150 nan 0.000 0.489 116 G N -0.455 108.313 108.800 -0.053 0.000 2.646 116 G HA2 0.704 4.664 3.960 -0.001 0.000 0.291 116 G HA3 0.704 4.664 3.960 -0.001 0.000 0.291 116 G C 0.154 175.051 174.900 -0.006 0.000 1.445 116 G CA 0.371 45.454 45.100 -0.027 0.000 0.814 116 G HN 2.302 nan 8.290 nan 0.000 0.495 117 G N -1.333 107.471 108.800 0.008 0.000 2.552 117 G HA2 0.010 3.970 3.960 -0.001 0.000 0.265 117 G HA3 0.010 3.970 3.960 -0.001 0.000 0.265 117 G C 0.127 175.049 174.900 0.037 0.000 1.234 117 G CA 0.135 45.248 45.100 0.021 0.000 0.944 117 G HN 1.699 nan 8.290 nan 0.000 0.568 118 V N 1.757 121.698 119.914 0.045 0.000 2.370 118 V HA 0.467 4.586 4.120 -0.001 0.000 0.257 118 V C 1.515 177.660 176.094 0.084 0.000 1.064 118 V CA 1.164 63.503 62.300 0.066 0.000 0.975 118 V CB 0.257 32.116 31.823 0.061 0.000 1.067 118 V HN 1.585 nan 8.190 nan 0.000 0.485 119 A N 5.909 128.803 122.820 0.124 0.000 2.095 119 A HA 0.431 4.751 4.320 -0.001 0.000 0.212 119 A C 0.719 178.468 177.584 0.275 0.000 1.162 119 A CA 0.578 52.722 52.037 0.178 0.000 0.753 119 A CB 0.145 19.243 19.000 0.164 0.000 0.840 119 A HN 0.643 nan 8.150 nan 0.000 0.468 120 I N 0.378 121.078 120.570 0.217 0.000 2.534 120 I HA 0.234 4.403 4.170 -0.001 0.000 0.288 120 I C -0.900 175.284 176.117 0.112 0.000 1.077 120 I CA -0.615 60.778 61.300 0.155 0.000 1.051 120 I CB 2.342 40.399 38.000 0.096 0.000 1.234 120 I HN 0.003 nan 8.210 nan 0.000 0.425 121 K N 4.427 124.889 120.400 0.103 0.000 2.174 121 K HA 0.656 4.976 4.320 -0.001 0.000 0.275 121 K C -0.011 176.647 176.600 0.098 0.000 1.015 121 K CA -0.630 55.712 56.287 0.092 0.000 0.933 121 K CB 1.418 33.971 32.500 0.088 0.000 1.025 121 K HN 0.673 nan 8.250 nan 0.000 0.463 122 A N 1.382 124.254 122.820 0.087 0.000 2.540 122 A HA 0.336 4.656 4.320 -0.001 0.000 0.239 122 A C 1.271 178.925 177.584 0.117 0.000 1.061 122 A CA 0.920 53.013 52.037 0.093 0.000 0.758 122 A CB -0.727 18.314 19.000 0.069 0.000 0.991 122 A HN 0.971 nan 8.150 nan 0.000 0.502 123 G N 1.235 110.132 108.800 0.161 0.000 2.176 123 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.253 123 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.253 123 G C 0.562 175.642 174.900 0.299 0.000 0.979 123 G CA 0.956 46.177 45.100 0.202 0.000 0.641 123 G HN 2.220 nan 8.290 nan 0.000 0.530 124 S N -0.210 115.643 115.700 0.255 0.000 2.616 124 S HA 0.736 5.205 4.470 -0.001 0.000 0.277 124 S C 0.187 174.904 174.600 0.195 0.000 1.234 124 S CA -0.499 57.844 58.200 0.239 0.000 1.028 124 S CB 2.279 65.566 63.200 0.145 0.000 0.988 124 S HN 1.372 nan 8.310 nan 0.000 0.522 125 L N 2.914 124.149 121.223 0.018 0.000 2.410 125 L HA 0.373 4.713 4.340 -0.001 0.000 0.273 125 L C 0.639 177.442 176.870 -0.113 0.000 1.152 125 L CA 0.226 54.822 54.840 -0.408 0.000 0.855 125 L CB 0.162 41.927 42.059 -0.491 0.000 1.129 125 L HN 0.865 nan 8.230 nan 0.000 0.463 126 I N 1.992 122.499 120.570 -0.105 0.000 4.312 126 I HA 0.694 4.864 4.170 -0.001 0.000 0.324 126 I C 0.423 176.647 176.117 0.178 0.000 1.298 126 I CA 0.173 61.503 61.300 0.050 0.000 1.231 126 I CB 0.308 38.305 38.000 -0.004 0.000 1.152 126 I HN 0.602 nan 8.210 nan 0.000 0.421 127 A N 0.673 123.588 122.820 0.160 0.000 2.605 127 A HA 0.753 5.073 4.320 -0.001 0.000 0.294 127 A C -1.462 176.266 177.584 0.240 0.000 1.062 127 A CA -0.437 51.797 52.037 0.329 0.000 0.682 127 A CB 1.775 20.937 19.000 0.270 0.000 1.278 127 A HN -0.056 nan 8.150 nan 0.000 0.410 128 V N 1.940 122.087 119.914 0.388 0.000 2.487 128 V HA 0.573 4.692 4.120 -0.001 0.000 0.298 128 V C -0.750 175.539 176.094 0.325 0.000 1.028 128 V CA -0.280 62.181 62.300 0.270 0.000 0.860 128 V CB 1.374 33.329 31.823 0.221 0.000 0.991 128 V HN 0.711 nan 8.190 nan 0.000 0.427 129 L N 6.054 127.487 121.223 0.351 0.000 2.349 129 L HA 0.635 4.975 4.340 -0.001 0.000 0.278 129 L C -0.745 176.409 176.870 0.474 0.000 0.996 129 L CA -0.453 54.649 54.840 0.437 0.000 0.825 129 L CB 2.024 44.398 42.059 0.524 0.000 1.243 129 L HN 0.469 nan 8.230 nan 0.000 0.412 130 I N 4.294 125.080 120.570 0.358 0.000 2.312 130 I HA 0.299 4.469 4.170 -0.001 0.000 0.290 130 I C -0.249 176.041 176.117 0.289 0.000 1.008 130 I CA -0.335 61.111 61.300 0.244 0.000 1.226 130 I CB 1.678 39.758 38.000 0.135 0.000 1.371 130 I HN 0.463 nan 8.210 nan 0.000 0.468 131 L N 7.399 128.720 121.223 0.164 0.000 2.260 131 L HA 0.420 4.760 4.340 -0.001 0.000 0.289 131 L C 0.114 177.047 176.870 0.104 0.000 1.057 131 L CA -0.363 54.489 54.840 0.019 0.000 0.811 131 L CB 0.416 42.226 42.059 -0.415 0.000 1.184 131 L HN 0.640 nan 8.230 nan 0.000 0.429 132 R N 5.341 125.902 120.500 0.101 0.000 2.255 132 R HA 0.281 4.621 4.340 -0.001 0.000 0.326 132 R C -0.905 175.401 176.300 0.010 0.000 0.986 132 R CA -0.508 55.644 56.100 0.087 0.000 0.847 132 R CB 1.027 31.367 30.300 0.067 0.000 1.111 132 R HN 0.638 nan 8.270 nan 0.000 0.452 133 Q N 3.804 123.593 119.800 -0.019 0.000 2.322 133 Q HA 0.298 4.638 4.340 -0.001 0.000 0.265 133 Q C -1.247 174.668 176.000 -0.142 0.000 0.985 133 Q CA -0.362 55.293 55.803 -0.248 0.000 0.849 133 Q CB 1.948 30.232 28.738 -0.757 0.000 1.274 133 Q HN 0.868 nan 8.270 nan 0.000 0.449 134 T N 1.032 115.523 114.554 -0.105 0.000 2.724 134 T HA 0.748 5.097 4.350 -0.001 0.000 0.274 134 T C -0.356 174.339 174.700 -0.008 0.000 0.984 134 T CA -0.667 61.413 62.100 -0.034 0.000 1.024 134 T CB 1.335 70.244 68.868 0.067 0.000 1.320 134 T HN 0.767 nan 8.240 nan 0.000 0.555 135 N N -0.978 117.769 118.700 0.078 0.000 3.344 135 N HA 0.338 5.077 4.740 -0.001 0.000 0.296 135 N C -1.288 174.335 175.510 0.189 0.000 1.571 135 N CA -0.909 52.137 53.050 -0.007 0.000 0.844 135 N CB 0.280 38.769 38.487 0.002 0.000 1.718 135 N HN 0.684 nan 8.380 nan 0.000 0.589 136 N N -1.319 117.458 118.700 0.129 0.000 2.538 136 N HA 0.156 4.896 4.740 -0.001 0.000 0.291 136 N C -0.930 174.706 175.510 0.209 0.000 1.323 136 N CA -0.399 52.792 53.050 0.236 0.000 0.934 136 N CB -0.289 38.353 38.487 0.257 0.000 1.255 136 N HN 0.673 nan 8.380 nan 0.000 0.509 137 Y N 0.387 120.705 120.300 0.030 0.000 2.713 137 Y HA 0.237 4.786 4.550 -0.001 0.000 0.265 137 Y C -0.422 175.476 175.900 -0.003 0.000 1.177 137 Y CA 0.309 58.414 58.100 0.008 0.000 1.144 137 Y CB 0.410 38.867 38.460 -0.004 0.000 1.360 137 Y HN 0.257 nan 8.280 nan 0.000 0.491 138 N N -1.188 117.499 118.700 -0.023 0.000 3.526 138 N HA 0.135 4.875 4.740 -0.001 0.000 0.328 138 N C -0.130 175.346 175.510 -0.055 0.000 1.601 138 N CA 0.190 53.174 53.050 -0.111 0.000 0.834 138 N CB 0.165 38.594 38.487 -0.096 0.000 1.983 138 N HN -0.073 nan 8.380 nan 0.000 0.579 139 S N -2.034 113.620 115.700 -0.076 0.000 2.605 139 S HA 0.160 4.630 4.470 -0.001 0.000 0.217 139 S C -0.574 173.918 174.600 -0.179 0.000 0.958 139 S CA -0.369 57.772 58.200 -0.097 0.000 0.919 139 S CB -0.789 62.361 63.200 -0.083 0.000 0.780 139 S HN 0.458 nan 8.310 nan 0.000 0.507 140 D N 3.248 123.514 120.400 -0.223 0.000 2.487 140 D HA 0.254 4.894 4.640 -0.001 0.000 0.243 140 D C -0.587 175.351 176.300 -0.604 0.000 1.154 140 D CA 0.909 54.566 54.000 -0.572 0.000 0.876 140 D CB 0.501 41.047 40.800 -0.423 0.000 1.161 140 D HN 0.259 nan 8.370 nan 0.000 0.478 141 D N 3.014 122.911 120.400 -0.838 0.000 2.336 141 D HA 0.206 4.846 4.640 -0.001 0.000 0.248 141 D C -1.372 174.711 176.300 -0.361 0.000 1.326 141 D CA -0.435 53.307 54.000 -0.430 0.000 0.973 141 D CB -0.144 40.523 40.800 -0.221 0.000 1.255 141 D HN 0.160 nan 8.370 nan 0.000 0.558 142 F N 1.249 121.215 119.950 0.026 0.000 2.495 142 F HA 0.423 4.950 4.527 -0.001 0.000 0.327 142 F C 0.683 176.514 175.800 0.051 0.000 1.103 142 F CA -0.985 57.023 58.000 0.014 0.000 0.949 142 F CB 2.056 41.096 39.000 0.067 0.000 1.142 142 F HN -0.083 nan 8.300 nan 0.000 0.457 143 Q N 2.591 122.473 119.800 0.137 0.000 2.271 143 Q HA 0.440 4.780 4.340 -0.001 0.000 0.258 143 Q C -1.556 174.336 176.000 -0.180 0.000 0.936 143 Q CA -0.598 55.235 55.803 0.049 0.000 0.909 143 Q CB 1.899 30.633 28.738 -0.008 0.000 1.253 143 Q HN 0.443 nan 8.270 nan 0.000 0.440 144 F N 1.659 121.484 119.950 -0.208 0.000 2.382 144 F HA 0.337 4.863 4.527 -0.001 0.000 0.361 144 F C -0.524 174.856 175.800 -0.699 0.000 1.109 144 F CA -0.850 56.870 58.000 -0.468 0.000 1.031 144 F CB 1.269 40.062 39.000 -0.345 0.000 1.234 144 F HN 0.187 nan 8.300 nan 0.000 0.445 145 V N 3.175 122.722 119.914 -0.612 0.000 2.350 145 V HA 0.226 4.346 4.120 -0.001 0.000 0.276 145 V C -0.964 174.854 176.094 -0.460 0.000 1.028 145 V CA -0.999 61.062 62.300 -0.400 0.000 0.860 145 V CB 0.452 32.152 31.823 -0.204 0.000 0.990 145 V HN 0.611 nan 8.190 nan 0.000 0.453 146 W N 3.837 125.173 121.300 0.061 0.000 2.314 146 W HA 0.484 5.143 4.660 -0.001 0.000 0.310 146 W C 0.394 176.936 176.519 0.038 0.000 1.075 146 W CA -0.560 56.825 57.345 0.066 0.000 1.253 146 W CB 0.647 30.180 29.460 0.121 0.000 1.238 146 W HN 0.420 nan 8.180 nan 0.000 0.440 147 N N 4.508 123.320 118.700 0.187 0.000 2.439 147 N HA 0.251 4.990 4.740 -0.001 0.000 0.249 147 N C -0.779 174.706 175.510 -0.040 0.000 1.003 147 N CA -0.349 52.709 53.050 0.013 0.000 0.942 147 N CB 1.386 39.890 38.487 0.029 0.000 1.115 147 N HN 0.166 nan 8.380 nan 0.000 0.505 148 I N 3.444 123.923 120.570 -0.152 0.000 2.321 148 I HA 0.290 4.459 4.170 -0.001 0.000 0.291 148 I C -0.307 175.620 176.117 -0.317 0.000 0.998 148 I CA -0.539 60.691 61.300 -0.117 0.000 1.227 148 I CB -0.198 37.788 38.000 -0.024 0.000 1.368 148 I HN 0.283 nan 8.210 nan 0.000 0.466 149 Y N 3.434 123.645 120.300 -0.149 0.000 2.393 149 Y HA 0.622 5.172 4.550 0.000 0.000 0.341 149 Y C 0.659 176.572 175.900 0.020 0.000 0.988 149 Y CA -0.955 57.102 58.100 -0.071 0.000 1.078 149 Y CB 1.816 40.197 38.460 -0.131 0.000 1.203 149 Y HN 0.657 nan 8.280 nan 0.000 0.453 150 A N 2.347 125.276 122.820 0.183 0.000 2.488 150 A HA 0.127 4.447 4.320 -0.001 0.000 0.249 150 A C 0.842 178.547 177.584 0.203 0.000 1.083 150 A CA -0.334 51.788 52.037 0.143 0.000 0.768 150 A CB 0.152 19.207 19.000 0.092 0.000 1.017 150 A HN 0.907 nan 8.150 nan 0.000 0.496 151 N N 1.018 119.816 118.700 0.162 0.000 2.409 151 N HA -0.041 4.699 4.740 -0.001 0.000 0.179 151 N C 0.092 175.657 175.510 0.091 0.000 1.032 151 N CA 0.952 54.087 53.050 0.140 0.000 0.898 151 N CB -0.006 38.549 38.487 0.114 0.000 0.971 151 N HN 0.907 nan 8.380 nan 0.000 0.441 152 N N -0.593 118.154 118.700 0.078 0.000 2.525 152 N HA 0.123 4.863 4.740 -0.001 0.000 0.270 152 N C -1.575 173.972 175.510 0.062 0.000 1.321 152 N CA -0.522 52.564 53.050 0.060 0.000 0.797 152 N CB 1.077 39.591 38.487 0.046 0.000 1.529 152 N HN -0.311 nan 8.380 nan 0.000 0.491 153 D N 0.156 120.592 120.400 0.059 0.000 2.455 153 D HA 0.208 4.847 4.640 -0.001 0.000 0.241 153 D C -0.426 175.913 176.300 0.066 0.000 1.138 153 D CA 0.266 54.305 54.000 0.065 0.000 0.877 153 D CB 0.965 41.800 40.800 0.058 0.000 1.187 153 D HN 0.240 nan 8.370 nan 0.000 0.451 154 V N 3.247 123.211 119.914 0.084 0.000 2.409 154 V HA 0.288 4.407 4.120 -0.001 0.000 0.291 154 V C 0.053 176.225 176.094 0.130 0.000 1.020 154 V CA -0.800 61.562 62.300 0.103 0.000 0.848 154 V CB 1.893 33.780 31.823 0.106 0.000 0.990 154 V HN 0.219 nan 8.190 nan 0.000 0.430 155 V N 5.721 125.697 119.914 0.104 0.000 2.398 155 V HA 0.388 4.507 4.120 -0.001 0.000 0.286 155 V C -0.037 176.108 176.094 0.084 0.000 1.026 155 V CA -0.610 61.740 62.300 0.084 0.000 0.868 155 V CB 2.030 33.887 31.823 0.057 0.000 0.982 155 V HN 0.612 nan 8.190 nan 0.000 0.443 156 V N 8.378 128.329 119.914 0.062 0.000 2.334 156 V HA 0.288 4.408 4.120 -0.001 0.000 0.267 156 V C -2.120 173.983 176.094 0.014 0.000 1.040 156 V CA -1.593 60.724 62.300 0.027 0.000 0.866 156 V CB 1.067 32.868 31.823 -0.038 0.000 1.019 156 V HN 0.751 nan 8.190 nan 0.000 0.468 157 P HA 0.387 nan 4.420 nan 0.000 0.274 157 P C -0.010 177.292 177.300 0.004 0.000 1.246 157 P CA -0.111 62.998 63.100 0.014 0.000 0.795 157 P CB 0.731 32.442 31.700 0.018 0.000 1.006 158 T N 0.000 114.556 114.554 0.004 0.000 3.816 158 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 158 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 158 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 158 T HN 0.000 nan 8.240 nan 0.000 0.658