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 1p63_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG IKKNGSCKRG PRTHYGQKAI LFLPLPV 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 0.000 175.825 175.800 0.041 0.000 0.967 1 F CA 0.000 58.025 58.000 0.041 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 N N 2.655 121.351 118.700 -0.007 0.000 2.411 2 N HA 0.528 5.268 4.740 0.000 0.000 0.259 2 N C -0.805 174.619 175.510 -0.145 0.000 1.103 2 N CA 0.059 53.082 53.050 -0.045 0.000 0.954 2 N CB 0.911 39.407 38.487 0.014 0.000 1.085 2 N HN 0.207 nan 8.380 nan 0.000 0.485 3 L N 3.345 124.449 121.223 -0.199 0.000 2.334 3 L HA 0.612 4.952 4.340 0.000 0.000 0.275 3 L C -1.921 174.888 176.870 -0.101 0.000 1.036 3 L CA -2.145 52.572 54.840 -0.205 0.000 0.807 3 L CB 0.948 42.843 42.059 -0.273 0.000 1.231 3 L HN 0.310 nan 8.230 nan 0.000 0.438 4 P HA 0.217 nan 4.420 nan 0.000 0.274 4 P C -2.192 175.074 177.300 -0.056 0.000 1.237 4 P CA -1.283 61.788 63.100 -0.049 0.000 0.793 4 P CB -0.025 31.657 31.700 -0.031 0.000 0.977 5 P HA 0.077 nan 4.420 nan 0.000 0.236 5 P C 0.913 178.168 177.300 -0.075 0.000 1.177 5 P CA 0.559 63.628 63.100 -0.051 0.000 0.773 5 P CB -0.006 31.676 31.700 -0.030 0.000 0.878 6 G N 0.972 109.717 108.800 -0.091 0.000 2.553 6 G HA2 0.343 4.303 3.960 0.000 0.000 0.278 6 G HA3 0.343 4.303 3.960 0.000 0.000 0.278 6 G C -0.188 174.545 174.900 -0.278 0.000 1.349 6 G CA -0.385 44.636 45.100 -0.131 0.000 1.037 6 G HN 0.403 nan 8.290 nan 0.000 0.508 7 N N -3.860 114.642 118.700 -0.330 0.000 2.831 7 N HA 0.427 5.167 4.740 0.000 0.000 0.276 7 N C -0.955 174.233 175.510 -0.536 0.000 1.416 7 N CA -0.872 51.853 53.050 -0.542 0.000 0.799 7 N CB 1.006 39.341 38.487 -0.253 0.000 1.554 7 N HN 0.330 nan 8.380 nan 0.000 0.541 8 Y N -1.043 119.288 120.300 0.050 0.000 2.584 8 Y HA 0.457 5.007 4.550 0.000 0.000 0.254 8 Y C 1.227 177.153 175.900 0.044 0.000 1.177 8 Y CA -0.666 57.467 58.100 0.055 0.000 1.216 8 Y CB 0.038 38.540 38.460 0.071 0.000 1.172 8 Y HN 0.471 nan 8.280 nan 0.000 0.529 9 K N 1.060 121.516 120.400 0.094 0.000 2.113 9 K HA -0.115 4.205 4.320 0.000 0.000 0.208 9 K C 0.369 177.011 176.600 0.071 0.000 1.047 9 K CA 1.378 57.709 56.287 0.073 0.000 0.928 9 K CB 0.071 32.591 32.500 0.032 0.000 0.716 9 K HN 0.233 nan 8.250 nan 0.000 0.446 10 K N 0.296 120.736 120.400 0.067 0.000 2.340 10 K HA 0.332 4.653 4.320 0.000 0.000 0.244 10 K C -2.718 173.923 176.600 0.069 0.000 0.973 10 K CA -2.326 53.993 56.287 0.054 0.000 0.828 10 K CB 1.659 34.178 32.500 0.032 0.000 1.226 10 K HN -0.218 nan 8.250 nan 0.000 0.437 11 P HA 0.158 nan 4.420 nan 0.000 0.272 11 P C -1.042 176.284 177.300 0.043 0.000 1.230 11 P CA -0.172 62.952 63.100 0.041 0.000 0.788 11 P CB 0.653 32.360 31.700 0.012 0.000 0.949 12 K N 0.244 120.672 120.400 0.047 0.000 2.495 12 K HA 0.587 4.908 4.320 0.000 0.000 0.268 12 K C -0.952 175.681 176.600 0.056 0.000 1.008 12 K CA -0.836 55.486 56.287 0.059 0.000 0.882 12 K CB 1.563 34.121 32.500 0.097 0.000 1.443 12 K HN 0.290 nan 8.250 nan 0.000 0.447 13 L N 2.494 123.772 121.223 0.091 0.000 2.307 13 L HA 0.474 4.815 4.340 0.000 0.000 0.284 13 L C -0.695 176.345 176.870 0.283 0.000 1.023 13 L CA -0.848 54.082 54.840 0.151 0.000 0.810 13 L CB 0.938 43.065 42.059 0.112 0.000 1.231 13 L HN 0.343 nan 8.230 nan 0.000 0.423 14 L N 4.074 125.477 121.223 0.299 0.000 2.270 14 L HA 0.290 4.630 4.340 0.000 0.000 0.286 14 L C -0.645 176.568 176.870 0.572 0.000 1.059 14 L CA -0.441 54.614 54.840 0.358 0.000 0.839 14 L CB 0.267 42.366 42.059 0.068 0.000 1.221 14 L HN 0.477 nan 8.230 nan 0.000 0.431 15 Y N 3.914 124.458 120.300 0.407 0.000 2.336 15 Y HA 0.250 4.801 4.550 0.000 0.000 0.335 15 Y C 0.011 175.934 175.900 0.037 0.000 1.046 15 Y CA -0.463 57.724 58.100 0.145 0.000 1.198 15 Y CB 1.086 39.589 38.460 0.073 0.000 1.182 15 Y HN 0.592 nan 8.280 nan 0.000 0.502 16 C N 6.754 125.671 119.300 -0.639 0.000 2.307 16 C HA 0.312 4.772 4.460 0.000 0.000 0.340 16 C C 1.539 175.906 174.990 -1.039 0.000 1.275 16 C CA 0.234 58.671 59.018 -0.969 0.000 1.811 16 C CB -0.713 26.475 27.740 -0.921 0.000 2.372 16 C HN 1.072 nan 8.230 nan 0.000 0.531 17 S N 4.348 119.580 115.700 -0.779 0.000 2.447 17 S HA -0.166 4.304 4.470 0.000 0.000 0.233 17 S C 1.670 176.017 174.600 -0.422 0.000 1.006 17 S CA 1.517 59.400 58.200 -0.529 0.000 0.957 17 S CB -0.489 62.563 63.200 -0.247 0.000 0.773 17 S HN 0.891 nan 8.310 nan 0.000 0.507 18 N N 2.896 121.333 118.700 -0.439 0.000 2.018 18 N HA -0.073 4.667 4.740 0.000 0.000 0.196 18 N C 1.421 176.807 175.510 -0.207 0.000 1.043 18 N CA 2.114 54.989 53.050 -0.292 0.000 0.856 18 N CB -0.910 37.409 38.487 -0.280 0.000 1.042 18 N HN 0.564 nan 8.380 nan 0.000 0.423 19 G N -3.162 105.523 108.800 -0.191 0.000 3.651 19 G HA2 0.386 4.346 3.960 0.000 0.000 0.267 19 G HA3 0.386 4.346 3.960 0.000 0.000 0.267 19 G C 0.413 175.074 174.900 -0.398 0.000 1.009 19 G CA 0.260 45.272 45.100 -0.146 0.000 0.866 19 G HN 0.630 nan 8.290 nan 0.000 0.488 20 G N 0.920 109.415 108.800 -0.509 0.000 2.256 20 G HA2 -0.234 3.726 3.960 0.000 0.000 0.272 20 G HA3 -0.234 3.726 3.960 0.000 0.000 0.272 20 G C -0.058 174.404 174.900 -0.730 0.000 1.076 20 G CA -0.026 44.671 45.100 -0.673 0.000 0.882 20 G HN 0.647 nan 8.290 nan 0.000 0.497 21 H N -1.201 117.531 119.070 -0.564 0.000 2.533 21 H HA 0.567 5.123 4.556 0.000 0.000 0.343 21 H C -0.078 175.004 175.328 -0.409 0.000 1.160 21 H CA -0.502 55.312 56.048 -0.390 0.000 1.218 21 H CB 1.137 30.791 29.762 -0.179 0.000 1.566 21 H HN 0.106 nan 8.280 nan 0.000 0.522 22 F N 1.261 121.332 119.950 0.202 0.000 2.394 22 F HA 0.109 4.636 4.527 0.000 0.000 0.340 22 F C 0.496 176.393 175.800 0.162 0.000 1.105 22 F CA -0.880 57.237 58.000 0.195 0.000 1.124 22 F CB 0.630 39.731 39.000 0.169 0.000 1.145 22 F HN 0.246 nan 8.300 nan 0.000 0.505 23 L N 4.410 125.830 121.223 0.327 0.000 2.499 23 L HA 0.238 4.578 4.340 0.000 0.000 0.273 23 L C -0.033 176.917 176.870 0.133 0.000 1.195 23 L CA 0.368 55.317 54.840 0.181 0.000 0.882 23 L CB 0.109 42.208 42.059 0.068 0.000 1.133 23 L HN 0.706 nan 8.230 nan 0.000 0.483 24 R N 5.351 125.906 120.500 0.092 0.000 2.561 24 R HA 0.600 4.941 4.340 0.000 0.000 0.297 24 R C -1.415 174.905 176.300 0.033 0.000 0.969 24 R CA -0.624 55.528 56.100 0.086 0.000 0.879 24 R CB 1.037 31.406 30.300 0.115 0.000 1.178 24 R HN 0.747 nan 8.270 nan 0.000 0.445 25 I N 6.437 127.022 120.570 0.024 0.000 2.371 25 I HA 0.224 4.395 4.170 0.000 0.000 0.282 25 I C -0.089 175.979 176.117 -0.083 0.000 1.031 25 I CA -0.586 60.699 61.300 -0.025 0.000 1.180 25 I CB 1.260 39.235 38.000 -0.042 0.000 1.336 25 I HN 0.459 nan 8.210 nan 0.000 0.467 26 L N 7.743 128.895 121.223 -0.119 0.000 2.452 26 L HA 0.189 4.530 4.340 0.000 0.000 0.267 26 L C -1.099 175.607 176.870 -0.273 0.000 1.188 26 L CA -1.331 53.349 54.840 -0.267 0.000 0.821 26 L CB 0.524 42.490 42.059 -0.155 0.000 1.102 26 L HN 0.317 nan 8.230 nan 0.000 0.470 27 P HA -0.180 nan 4.420 nan 0.000 0.218 27 P C 0.584 177.821 177.300 -0.106 0.000 1.146 27 P CA 1.133 64.096 63.100 -0.230 0.000 0.813 27 P CB -0.046 31.529 31.700 -0.209 0.000 0.778 28 D N -1.819 118.526 120.400 -0.092 0.000 2.349 28 D HA 0.059 4.699 4.640 0.000 0.000 0.224 28 D C 1.409 177.702 176.300 -0.012 0.000 1.029 28 D CA 0.667 54.643 54.000 -0.040 0.000 0.879 28 D CB -0.835 39.945 40.800 -0.033 0.000 0.906 28 D HN 0.251 nan 8.370 nan 0.000 0.528 29 G N -0.543 108.248 108.800 -0.014 0.000 2.175 29 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 29 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 29 G C 0.404 175.333 174.900 0.048 0.000 0.982 29 G CA 0.252 45.376 45.100 0.040 0.000 0.641 29 G HN 0.460 nan 8.290 nan 0.000 0.527 30 T N 0.788 115.346 114.554 0.006 0.000 2.907 30 T HA 0.500 4.850 4.350 0.000 0.000 0.298 30 T C 0.270 174.970 174.700 0.001 0.000 1.017 30 T CA 0.238 62.344 62.100 0.009 0.000 1.118 30 T CB 2.153 71.016 68.868 -0.009 0.000 0.948 30 T HN 0.540 nan 8.240 nan 0.000 0.531 31 V N 4.840 124.760 119.914 0.011 0.000 2.487 31 V HA 0.588 4.708 4.120 0.000 0.000 0.298 31 V C -0.389 175.700 176.094 -0.008 0.000 1.028 31 V CA -0.759 61.541 62.300 -0.001 0.000 0.860 31 V CB 1.734 33.555 31.823 -0.003 0.000 0.991 31 V HN 1.090 nan 8.190 nan 0.000 0.427 32 D N 3.129 123.525 120.400 -0.007 0.000 3.103 32 D HA 0.597 5.237 4.640 0.000 0.000 0.337 32 D C -0.211 176.081 176.300 -0.013 0.000 1.356 32 D CA -0.228 53.756 54.000 -0.028 0.000 0.951 32 D CB 1.515 42.295 40.800 -0.033 0.000 1.438 32 D HN 0.708 nan 8.370 nan 0.000 0.562 33 G N -1.704 107.059 108.800 -0.063 0.000 2.519 33 G HA2 0.556 4.517 3.960 0.000 0.000 0.307 33 G HA3 0.556 4.517 3.960 0.000 0.000 0.307 33 G C -1.358 173.612 174.900 0.117 0.000 1.266 33 G CA -0.517 44.586 45.100 0.005 0.000 0.970 33 G HN 0.539 nan 8.290 nan 0.000 0.481 34 T N -0.687 114.041 114.554 0.290 0.000 2.933 34 T HA 0.401 4.751 4.350 0.000 0.000 0.305 34 T C 0.773 175.702 174.700 0.380 0.000 1.092 34 T CA -0.638 61.660 62.100 0.330 0.000 1.008 34 T CB 1.703 70.709 68.868 0.230 0.000 1.102 34 T HN 0.404 nan 8.240 nan 0.000 0.469 35 R N 1.287 121.942 120.500 0.258 0.000 2.299 35 R HA 0.104 4.445 4.340 0.000 0.000 0.197 35 R C -0.052 176.438 176.300 0.316 0.000 0.971 35 R CA 0.066 56.267 56.100 0.168 0.000 1.030 35 R CB 0.153 30.444 30.300 -0.017 0.000 0.932 35 R HN 0.507 nan 8.270 nan 0.000 0.477 36 D N 1.035 121.592 120.400 0.262 0.000 2.374 36 D HA 0.010 4.651 4.640 0.000 0.000 0.240 36 D C 0.749 177.110 176.300 0.102 0.000 1.229 36 D CA 0.112 54.212 54.000 0.168 0.000 0.895 36 D CB 0.556 41.414 40.800 0.097 0.000 1.046 36 D HN -0.095 nan 8.370 nan 0.000 0.498 37 R N 1.786 122.311 120.500 0.041 0.000 2.249 37 R HA -0.114 4.226 4.340 0.000 0.000 0.230 37 R C 1.587 177.768 176.300 -0.199 0.000 1.121 37 R CA 1.201 57.146 56.100 -0.258 0.000 0.997 37 R CB 0.109 30.305 30.300 -0.172 0.000 0.867 37 R HN 0.472 nan 8.270 nan 0.000 0.465 38 S N -0.345 115.303 115.700 -0.088 0.000 2.558 38 S HA -0.037 4.433 4.470 0.000 0.000 0.217 38 S C 0.535 175.084 174.600 -0.085 0.000 0.975 38 S CA -0.379 57.772 58.200 -0.082 0.000 0.912 38 S CB 0.103 63.275 63.200 -0.047 0.000 0.776 38 S HN 0.120 nan 8.310 nan 0.000 0.526 39 D N 1.672 122.032 120.400 -0.067 0.000 2.488 39 D HA -0.017 4.623 4.640 0.000 0.000 0.238 39 D C 0.444 176.662 176.300 -0.136 0.000 1.138 39 D CA 0.292 54.256 54.000 -0.060 0.000 0.873 39 D CB 0.776 41.589 40.800 0.023 0.000 1.183 39 D HN 0.221 nan 8.370 nan 0.000 0.458 40 Q N 2.183 121.832 119.800 -0.252 0.000 2.403 40 Q HA -0.032 4.308 4.340 0.000 0.000 0.203 40 Q C 0.376 176.099 176.000 -0.462 0.000 0.932 40 Q CA 0.540 56.120 55.803 -0.371 0.000 0.945 40 Q CB 0.013 28.488 28.738 -0.437 0.000 1.045 40 Q HN 0.599 nan 8.270 nan 0.000 0.511 41 H N -0.552 118.507 119.070 -0.018 0.000 2.505 41 H HA 0.203 4.759 4.556 0.000 0.000 0.286 41 H C 1.502 176.824 175.328 -0.010 0.000 1.072 41 H CA -0.081 55.958 56.048 -0.015 0.000 1.141 41 H CB 0.385 30.144 29.762 -0.005 0.000 1.550 41 H HN 0.184 nan 8.280 nan 0.000 0.547 42 I N -2.248 118.347 120.570 0.042 0.000 4.057 42 I HA 0.201 4.371 4.170 0.000 0.000 0.334 42 I C -0.428 175.688 176.117 -0.001 0.000 1.308 42 I CA -0.386 60.938 61.300 0.042 0.000 1.125 42 I CB 0.356 38.380 38.000 0.040 0.000 1.034 42 I HN -0.112 nan 8.210 nan 0.000 0.401 43 Q N 3.212 122.993 119.800 -0.031 0.000 2.296 43 Q HA 0.617 4.957 4.340 0.000 0.000 0.263 43 Q C -0.931 175.054 176.000 -0.025 0.000 1.026 43 Q CA 0.571 56.352 55.803 -0.037 0.000 0.912 43 Q CB 1.305 30.011 28.738 -0.053 0.000 1.198 43 Q HN 0.437 nan 8.270 nan 0.000 0.407 44 L N 1.739 122.951 121.223 -0.018 0.000 2.354 44 L HA 0.559 4.899 4.340 0.000 0.000 0.269 44 L C -0.383 176.480 176.870 -0.012 0.000 1.005 44 L CA -1.285 53.535 54.840 -0.032 0.000 0.819 44 L CB 1.909 43.935 42.059 -0.054 0.000 1.311 44 L HN 0.408 nan 8.230 nan 0.000 0.423 45 Q N 2.231 122.017 119.800 -0.023 0.000 2.348 45 Q HA 0.569 4.909 4.340 0.000 0.000 0.265 45 Q C -1.524 174.489 176.000 0.022 0.000 0.998 45 Q CA -0.316 55.494 55.803 0.012 0.000 0.831 45 Q CB 1.514 30.252 28.738 -0.000 0.000 1.251 45 Q HN 0.437 nan 8.270 nan 0.000 0.456 46 L N 2.441 123.699 121.223 0.059 0.000 2.357 46 L HA 0.740 5.080 4.340 0.000 0.000 0.273 46 L C -0.216 176.579 176.870 -0.125 0.000 1.080 46 L CA 0.094 54.919 54.840 -0.026 0.000 0.803 46 L CB 1.785 43.849 42.059 0.007 0.000 1.174 46 L HN 0.857 nan 8.230 nan 0.000 0.443 47 S N 0.806 116.355 115.700 -0.252 0.000 2.556 47 S HA 0.932 5.402 4.470 0.000 0.000 0.271 47 S C -0.929 173.518 174.600 -0.256 0.000 1.135 47 S CA -0.729 57.356 58.200 -0.191 0.000 0.858 47 S CB 1.658 64.896 63.200 0.063 0.000 1.114 47 S HN 0.783 nan 8.310 nan 0.000 0.468 48 A N 0.807 123.535 122.820 -0.153 0.000 2.312 48 A HA 0.819 5.139 4.320 0.000 0.000 0.328 48 A C 0.473 178.092 177.584 0.058 0.000 1.158 48 A CA -0.413 51.585 52.037 -0.066 0.000 0.821 48 A CB 1.207 20.245 19.000 0.062 0.000 1.170 48 A HN 0.940 nan 8.150 nan 0.000 0.490 49 E N 0.874 121.077 120.200 0.006 0.000 3.172 49 E HA 0.305 4.656 4.350 0.000 0.000 0.339 49 E C 0.578 177.200 176.600 0.038 0.000 0.677 49 E CA 0.671 57.090 56.400 0.031 0.000 1.512 49 E CB -0.012 29.630 29.700 -0.096 0.000 2.231 49 E HN 0.585 nan 8.360 nan 0.000 0.534 50 S N -0.245 115.466 115.700 0.018 0.000 2.655 50 S HA 0.334 4.804 4.470 0.000 0.000 0.265 50 S C -0.458 174.198 174.600 0.094 0.000 1.240 50 S CA -0.677 57.554 58.200 0.052 0.000 0.986 50 S CB 1.187 64.411 63.200 0.040 0.000 0.985 50 S HN 0.242 nan 8.310 nan 0.000 0.562 51 V N 1.721 121.719 119.914 0.140 0.000 2.599 51 V HA 0.338 4.459 4.120 0.000 0.000 0.300 51 V C 1.479 177.713 176.094 0.234 0.000 1.034 51 V CA 1.469 63.888 62.300 0.199 0.000 1.115 51 V CB -0.143 31.830 31.823 0.251 0.000 0.934 51 V HN 1.250 nan 8.190 nan 0.000 0.485 52 G N 3.746 112.627 108.800 0.135 0.000 2.179 52 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 52 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 52 G C 0.041 174.982 174.900 0.069 0.000 0.977 52 G CA 0.258 45.382 45.100 0.040 0.000 0.641 52 G HN 0.698 nan 8.290 nan 0.000 0.533 53 E N 0.001 120.236 120.200 0.058 0.000 2.175 53 E HA 0.577 4.927 4.350 0.000 0.000 0.278 53 E C 0.142 176.694 176.600 -0.080 0.000 0.969 53 E CA -0.338 56.048 56.400 -0.022 0.000 0.796 53 E CB 2.544 32.198 29.700 -0.077 0.000 1.104 53 E HN 0.796 nan 8.360 nan 0.000 0.395 54 V N 0.084 119.944 119.914 -0.090 0.000 3.078 54 V HA 0.546 4.666 4.120 0.000 0.000 0.311 54 V C -1.410 174.591 176.094 -0.156 0.000 1.138 54 V CA -0.927 61.292 62.300 -0.135 0.000 1.007 54 V CB 1.155 32.942 31.823 -0.060 0.000 1.045 54 V HN 0.525 nan 8.190 nan 0.000 0.432 55 Y N 1.934 122.241 120.300 0.011 0.000 2.420 55 Y HA 0.764 5.314 4.550 0.000 0.000 0.334 55 Y C 0.163 176.108 175.900 0.075 0.000 1.094 55 Y CA -0.972 57.189 58.100 0.102 0.000 1.126 55 Y CB 1.980 40.499 38.460 0.100 0.000 1.217 55 Y HN 0.579 nan 8.280 nan 0.000 0.462 56 I N 3.488 124.219 120.570 0.269 0.000 2.437 56 I HA 0.297 4.467 4.170 0.000 0.000 0.279 56 I C -0.630 175.505 176.117 0.030 0.000 1.028 56 I CA -0.630 60.690 61.300 0.034 0.000 1.142 56 I CB 1.148 39.036 38.000 -0.187 0.000 1.266 56 I HN 0.417 nan 8.210 nan 0.000 0.461 57 K N 4.279 124.647 120.400 -0.052 0.000 2.182 57 K HA 0.420 4.741 4.320 0.000 0.000 0.262 57 K C -0.076 176.400 176.600 -0.206 0.000 0.957 57 K CA -0.445 55.679 56.287 -0.271 0.000 0.842 57 K CB 1.700 33.937 32.500 -0.439 0.000 1.099 57 K HN 0.491 nan 8.250 nan 0.000 0.438 58 S N 2.460 118.023 115.700 -0.228 0.000 2.455 58 S HA -0.008 4.462 4.470 0.000 0.000 0.278 58 S C 1.258 175.787 174.600 -0.118 0.000 1.216 58 S CA -0.060 58.065 58.200 -0.125 0.000 1.055 58 S CB 0.533 63.683 63.200 -0.084 0.000 0.939 58 S HN 0.764 nan 8.310 nan 0.000 0.494 59 T N 2.350 116.860 114.554 -0.073 0.000 2.833 59 T HA -0.127 4.223 4.350 0.000 0.000 0.269 59 T C 1.461 176.135 174.700 -0.044 0.000 1.054 59 T CA 1.401 63.464 62.100 -0.062 0.000 1.135 59 T CB -0.420 68.422 68.868 -0.044 0.000 0.869 59 T HN 0.666 nan 8.240 nan 0.000 0.466 60 E N 1.815 122.007 120.200 -0.014 0.000 2.072 60 E HA -0.078 4.272 4.350 0.000 0.000 0.190 60 E C 2.268 178.887 176.600 0.032 0.000 0.982 60 E CA 1.862 58.273 56.400 0.019 0.000 0.803 60 E CB -0.414 29.323 29.700 0.061 0.000 0.755 60 E HN 0.774 nan 8.360 nan 0.000 0.453 61 T N -4.720 109.844 114.554 0.017 0.000 2.990 61 T HA 0.340 4.690 4.350 0.000 0.000 0.250 61 T C 1.555 176.218 174.700 -0.062 0.000 1.041 61 T CA 0.536 62.630 62.100 -0.010 0.000 1.010 61 T CB 0.499 69.358 68.868 -0.015 0.000 1.003 61 T HN 0.319 nan 8.240 nan 0.000 0.499 62 G N 1.302 110.030 108.800 -0.120 0.000 2.179 62 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 62 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 62 G C -0.040 174.672 174.900 -0.313 0.000 0.977 62 G CA 0.233 45.213 45.100 -0.200 0.000 0.641 62 G HN 0.700 nan 8.290 nan 0.000 0.533 63 Q N -0.705 118.966 119.800 -0.215 0.000 2.394 63 Q HA 0.517 4.857 4.340 0.000 0.000 0.248 63 Q C -0.486 175.318 176.000 -0.328 0.000 0.992 63 Q CA -0.038 55.666 55.803 -0.165 0.000 0.888 63 Q CB 0.539 29.239 28.738 -0.063 0.000 1.257 63 Q HN 0.445 nan 8.270 nan 0.000 0.462 64 Y N 0.587 120.867 120.300 -0.033 0.000 2.387 64 Y HA 0.271 4.821 4.550 0.000 0.000 0.336 64 Y C -0.116 175.750 175.900 -0.057 0.000 1.067 64 Y CA -0.955 57.132 58.100 -0.023 0.000 1.114 64 Y CB 0.948 39.411 38.460 0.005 0.000 1.208 64 Y HN 0.496 nan 8.280 nan 0.000 0.458 65 L N 3.242 124.529 121.223 0.106 0.000 2.453 65 L HA 0.560 4.900 4.340 0.000 0.000 0.272 65 L C -0.259 176.683 176.870 0.120 0.000 1.182 65 L CA 0.367 55.217 54.840 0.017 0.000 0.858 65 L CB -0.165 41.832 42.059 -0.103 0.000 1.120 65 L HN 0.733 nan 8.230 nan 0.000 0.474 66 A N 6.276 129.044 122.820 -0.087 0.000 2.587 66 A HA 0.729 5.049 4.320 0.000 0.000 0.293 66 A C -1.184 176.392 177.584 -0.014 0.000 1.087 66 A CA -0.677 51.272 52.037 -0.147 0.000 0.692 66 A CB 1.418 19.972 19.000 -0.744 0.000 1.291 66 A HN 0.771 nan 8.150 nan 0.000 0.407 67 M N 2.421 122.145 119.600 0.207 0.000 2.197 67 M HA 0.424 4.904 4.480 0.000 0.000 0.301 67 M C -1.118 175.424 176.300 0.404 0.000 0.987 67 M CA -0.590 54.908 55.300 0.330 0.000 0.921 67 M CB 1.276 34.114 32.600 0.396 0.000 1.569 67 M HN 0.952 nan 8.290 nan 0.000 0.431 68 D N 2.216 122.870 120.400 0.424 0.000 2.433 68 D HA 0.175 4.815 4.640 0.000 0.000 0.255 68 D C 1.044 177.501 176.300 0.261 0.000 1.226 68 D CA 0.016 54.226 54.000 0.349 0.000 1.015 68 D CB 0.324 41.233 40.800 0.180 0.000 1.091 68 D HN 0.696 nan 8.370 nan 0.000 0.527 69 T N -3.855 110.847 114.554 0.247 0.000 2.977 69 T HA -0.128 4.222 4.350 0.000 0.000 0.271 69 T C 0.813 175.619 174.700 0.177 0.000 1.105 69 T CA 0.887 63.132 62.100 0.242 0.000 1.116 69 T CB -0.263 68.745 68.868 0.233 0.000 0.878 69 T HN 0.361 nan 8.240 nan 0.000 0.509 70 D N 0.978 121.406 120.400 0.047 0.000 2.339 70 D HA 0.217 4.857 4.640 0.000 0.000 0.217 70 D C 1.609 177.669 176.300 -0.399 0.000 1.050 70 D CA 0.769 54.722 54.000 -0.078 0.000 0.856 70 D CB 0.211 40.974 40.800 -0.062 0.000 0.922 70 D HN 0.626 nan 8.370 nan 0.000 0.518 71 G N 0.940 109.478 108.800 -0.437 0.000 2.132 71 G HA2 -0.216 3.744 3.960 0.000 0.000 0.234 71 G HA3 -0.216 3.744 3.960 0.000 0.000 0.234 71 G C 0.148 174.866 174.900 -0.303 0.000 0.989 71 G CA -0.296 44.370 45.100 -0.723 0.000 0.676 71 G HN 0.196 nan 8.290 nan 0.000 0.522 72 L N 0.639 121.796 121.223 -0.111 0.000 2.312 72 L HA 0.557 4.897 4.340 0.000 0.000 0.281 72 L C 1.178 178.125 176.870 0.129 0.000 1.070 72 L CA -0.547 54.284 54.840 -0.015 0.000 0.805 72 L CB 1.205 43.257 42.059 -0.011 0.000 1.174 72 L HN 0.079 nan 8.230 nan 0.000 0.434 73 L N 4.072 125.360 121.223 0.108 0.000 2.395 73 L HA 0.350 4.690 4.340 0.000 0.000 0.269 73 L C -0.516 176.491 176.870 0.229 0.000 1.133 73 L CA -0.376 54.551 54.840 0.144 0.000 0.812 73 L CB 0.766 42.853 42.059 0.047 0.000 1.125 73 L HN 0.557 nan 8.230 nan 0.000 0.452 74 Y N -0.239 120.096 120.300 0.058 0.000 2.656 74 Y HA 0.697 5.247 4.550 0.000 0.000 0.334 74 Y C -0.323 175.612 175.900 0.059 0.000 1.179 74 Y CA -1.510 56.615 58.100 0.043 0.000 1.050 74 Y CB 1.121 39.605 38.460 0.040 0.000 1.308 74 Y HN 0.465 nan 8.280 nan 0.000 0.456 75 G N 1.240 110.102 108.800 0.103 0.000 2.327 75 G HA2 0.439 4.399 3.960 0.000 0.000 0.302 75 G HA3 0.439 4.399 3.960 0.000 0.000 0.302 75 G C -0.960 174.002 174.900 0.105 0.000 1.113 75 G CA -0.406 44.701 45.100 0.012 0.000 0.921 75 G HN 0.740 nan 8.290 nan 0.000 0.425 76 S N 1.501 117.201 115.700 0.000 0.000 2.541 76 S HA 0.236 4.706 4.470 0.000 0.000 0.283 76 S C 1.186 175.894 174.600 0.179 0.000 1.196 76 S CA -0.676 57.610 58.200 0.144 0.000 1.062 76 S CB 1.405 64.635 63.200 0.049 0.000 1.009 76 S HN 0.521 nan 8.310 nan 0.000 0.502 77 Q N 1.681 121.584 119.800 0.171 0.000 2.230 77 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 77 Q C 0.905 177.014 176.000 0.181 0.000 0.963 77 Q CA 0.932 56.820 55.803 0.143 0.000 0.866 77 Q CB -0.407 28.390 28.738 0.099 0.000 0.931 77 Q HN 0.882 nan 8.270 nan 0.000 0.452 78 T N -1.600 113.046 114.554 0.152 0.000 2.907 78 T HA 0.526 4.877 4.350 0.000 0.000 0.292 78 T C -2.876 171.740 174.700 -0.140 0.000 1.043 78 T CA -2.295 59.827 62.100 0.036 0.000 1.003 78 T CB 2.775 71.641 68.868 -0.004 0.000 1.084 78 T HN -0.197 nan 8.240 nan 0.000 0.483 79 P HA 0.307 nan 4.420 nan 0.000 0.258 79 P C -1.065 176.079 177.300 -0.260 0.000 1.647 79 P CA -0.339 62.285 63.100 -0.793 0.000 1.099 79 P CB -0.224 30.495 31.700 -1.636 0.000 1.604 80 N N 0.845 119.507 118.700 -0.064 0.000 2.989 80 N HA 0.151 4.892 4.740 0.000 0.000 0.338 80 N C 1.139 176.660 175.510 0.019 0.000 1.369 80 N CA -0.905 52.144 53.050 -0.002 0.000 0.794 80 N CB 0.245 38.733 38.487 0.003 0.000 1.359 80 N HN 0.129 nan 8.380 nan 0.000 0.609 81 E N -0.887 119.302 120.200 -0.018 0.000 2.209 81 E HA -0.233 4.117 4.350 0.000 0.000 0.196 81 E C 0.579 177.107 176.600 -0.119 0.000 0.993 81 E CA 1.394 57.749 56.400 -0.075 0.000 0.819 81 E CB -0.427 29.226 29.700 -0.077 0.000 0.745 81 E HN 0.667 nan 8.360 nan 0.000 0.477 82 E N -0.183 119.985 120.200 -0.053 0.000 2.481 82 E HA -0.009 4.341 4.350 0.000 0.000 0.195 82 E C 1.107 177.620 176.600 -0.145 0.000 1.047 82 E CA 0.428 56.800 56.400 -0.046 0.000 0.867 82 E CB 0.155 29.925 29.700 0.117 0.000 0.858 82 E HN 0.383 nan 8.360 nan 0.000 0.513 83 C N 0.663 119.889 119.300 -0.124 0.000 2.799 83 C HA 0.245 4.705 4.460 0.000 0.000 0.267 83 C C 1.000 175.836 174.990 -0.257 0.000 1.257 83 C CA -0.495 58.500 59.018 -0.039 0.000 1.702 83 C CB -0.574 27.269 27.740 0.170 0.000 1.934 83 C HN 0.245 nan 8.230 nan 0.000 0.594 84 L N 1.297 122.201 121.223 -0.532 0.000 2.305 84 L HA 0.439 4.779 4.340 0.000 0.000 0.281 84 L C -0.724 175.615 176.870 -0.886 0.000 1.085 84 L CA 0.201 54.656 54.840 -0.641 0.000 0.813 84 L CB 0.584 42.336 42.059 -0.511 0.000 1.157 84 L HN 0.142 nan 8.230 nan 0.000 0.436 85 F N 2.918 122.792 119.950 -0.126 0.000 2.563 85 F HA 0.456 4.983 4.527 0.000 0.000 0.316 85 F C -0.130 175.675 175.800 0.009 0.000 1.076 85 F CA -0.728 57.269 58.000 -0.005 0.000 0.921 85 F CB 1.630 40.698 39.000 0.115 0.000 1.209 85 F HN 0.138 nan 8.300 nan 0.000 0.462 86 L N 2.429 123.760 121.223 0.181 0.000 2.295 86 L HA 0.304 4.644 4.340 0.000 0.000 0.288 86 L C 0.079 176.991 176.870 0.071 0.000 1.079 86 L CA -0.210 54.686 54.840 0.094 0.000 0.830 86 L CB 0.695 42.784 42.059 0.050 0.000 1.200 86 L HN 0.658 nan 8.230 nan 0.000 0.438 87 E N 5.219 125.433 120.200 0.024 0.000 2.130 87 E HA 0.283 4.633 4.350 0.000 0.000 0.284 87 E C -0.785 175.715 176.600 -0.168 0.000 1.018 87 E CA -0.665 55.627 56.400 -0.180 0.000 0.817 87 E CB 0.683 30.383 29.700 -0.001 0.000 1.078 87 E HN 0.437 nan 8.360 nan 0.000 0.396 88 R N 3.240 123.623 120.500 -0.196 0.000 2.795 88 R HA 0.375 4.715 4.340 0.000 0.000 0.275 88 R C -0.684 175.588 176.300 -0.047 0.000 0.981 88 R CA -1.138 54.911 56.100 -0.086 0.000 0.917 88 R CB 1.176 31.496 30.300 0.034 0.000 1.202 88 R HN 0.530 nan 8.270 nan 0.000 0.469 89 L N 1.195 122.408 121.223 -0.015 0.000 2.436 89 L HA 0.321 4.661 4.340 0.000 0.000 0.265 89 L C -0.290 176.638 176.870 0.098 0.000 1.168 89 L CA 0.387 55.245 54.840 0.029 0.000 0.815 89 L CB 0.586 42.653 42.059 0.012 0.000 1.109 89 L HN 0.594 nan 8.230 nan 0.000 0.462 90 E N 1.949 122.237 120.200 0.147 0.000 2.331 90 E HA 0.312 4.662 4.350 0.000 0.000 0.275 90 E C -0.736 176.006 176.600 0.236 0.000 0.895 90 E CA -0.264 56.254 56.400 0.197 0.000 0.753 90 E CB 1.192 31.026 29.700 0.223 0.000 1.216 90 E HN 0.602 nan 8.360 nan 0.000 0.434 91 E N 2.571 122.885 120.200 0.190 0.000 2.660 91 E HA -0.344 4.006 4.350 0.000 0.000 0.260 91 E C -0.563 176.131 176.600 0.156 0.000 1.122 91 E CA 0.848 57.358 56.400 0.184 0.000 0.755 91 E CB -1.524 28.333 29.700 0.261 0.000 1.345 91 E HN 0.804 nan 8.360 nan 0.000 0.421 92 N N -2.528 116.245 118.700 0.121 0.000 2.753 92 N HA -0.282 4.458 4.740 0.000 0.000 0.251 92 N C 0.380 175.962 175.510 0.121 0.000 1.097 92 N CA 1.587 54.691 53.050 0.089 0.000 0.786 92 N CB -0.808 37.712 38.487 0.057 0.000 1.137 92 N HN 0.615 nan 8.380 nan 0.000 0.566 93 H N -2.486 116.560 119.070 -0.040 0.000 2.129 93 H HA 0.261 4.817 4.556 0.000 0.000 0.165 93 H C -0.234 174.970 175.328 -0.206 0.000 0.928 93 H CA 0.283 56.222 56.048 -0.181 0.000 0.904 93 H CB 0.253 29.806 29.762 -0.349 0.000 0.940 93 H HN 0.158 nan 8.280 nan 0.000 0.394 94 Y N 0.849 121.106 120.300 -0.073 0.000 2.344 94 Y HA 0.392 4.942 4.550 0.000 0.000 0.330 94 Y C 0.229 176.114 175.900 -0.026 0.000 1.330 94 Y CA -0.614 57.425 58.100 -0.103 0.000 1.479 94 Y CB 0.418 38.875 38.460 -0.005 0.000 1.428 94 Y HN 0.150 nan 8.280 nan 0.000 0.544 95 N N -0.229 118.625 118.700 0.257 0.000 2.362 95 N HA 0.424 5.164 4.740 0.000 0.000 0.298 95 N C -1.049 174.524 175.510 0.105 0.000 1.048 95 N CA -0.629 52.476 53.050 0.092 0.000 0.858 95 N CB 1.556 40.117 38.487 0.123 0.000 1.218 95 N HN 0.632 nan 8.380 nan 0.000 0.488 96 T N -1.327 113.158 114.554 -0.116 0.000 2.907 96 T HA 0.634 4.984 4.350 0.000 0.000 0.292 96 T C -1.177 173.301 174.700 -0.370 0.000 1.043 96 T CA -0.620 61.496 62.100 0.026 0.000 1.003 96 T CB 0.942 69.958 68.868 0.246 0.000 1.084 96 T HN 0.270 nan 8.240 nan 0.000 0.483 97 Y N 0.614 121.037 120.300 0.205 0.000 2.327 97 Y HA 0.581 5.132 4.550 0.000 0.000 0.325 97 Y C -0.254 175.761 175.900 0.192 0.000 0.999 97 Y CA -1.150 57.014 58.100 0.107 0.000 1.195 97 Y CB 1.242 39.583 38.460 -0.199 0.000 1.132 97 Y HN 0.594 nan 8.280 nan 0.000 0.455 98 I N 2.119 122.826 120.570 0.228 0.000 2.359 98 I HA 0.233 4.403 4.170 0.000 0.000 0.294 98 I C 0.392 176.636 176.117 0.211 0.000 0.987 98 I CA -0.733 60.570 61.300 0.005 0.000 1.225 98 I CB 1.648 39.479 38.000 -0.282 0.000 1.366 98 I HN 0.545 nan 8.210 nan 0.000 0.466 99 S N 5.757 121.583 115.700 0.210 0.000 2.546 99 S HA -0.041 4.430 4.470 0.000 0.000 0.290 99 S C 1.244 175.762 174.600 -0.137 0.000 1.262 99 S CA -0.001 58.211 58.200 0.021 0.000 1.083 99 S CB 0.307 63.657 63.200 0.250 0.000 0.859 99 S HN 0.755 nan 8.310 nan 0.000 0.495 100 K N 4.698 124.918 120.400 -0.300 0.000 2.026 100 K HA -0.147 4.174 4.320 0.000 0.000 0.208 100 K C 2.133 178.589 176.600 -0.240 0.000 1.048 100 K CA 1.649 57.797 56.287 -0.232 0.000 0.929 100 K CB -0.270 32.076 32.500 -0.257 0.000 0.713 100 K HN 0.730 nan 8.250 nan 0.000 0.439 101 K N -0.316 119.899 120.400 -0.309 0.000 2.063 101 K HA -0.171 4.150 4.320 0.000 0.000 0.208 101 K C 0.911 177.155 176.600 -0.594 0.000 1.048 101 K CA 1.533 57.557 56.287 -0.438 0.000 0.928 101 K CB -0.013 32.186 32.500 -0.501 0.000 0.713 101 K HN 0.386 nan 8.250 nan 0.000 0.442 102 H N -0.896 118.064 119.070 -0.183 0.000 2.488 102 H HA 0.236 4.792 4.556 0.000 0.000 0.294 102 H C 1.195 176.330 175.328 -0.322 0.000 1.088 102 H CA 0.389 56.241 56.048 -0.327 0.000 1.086 102 H CB 0.692 30.216 29.762 -0.396 0.000 1.569 102 H HN 0.286 nan 8.280 nan 0.000 0.548 103 A N 1.726 124.444 122.820 -0.170 0.000 1.917 103 A HA -0.228 4.093 4.320 0.000 0.000 0.219 103 A C 2.365 179.859 177.584 -0.151 0.000 1.182 103 A CA 1.837 53.785 52.037 -0.149 0.000 0.633 103 A CB -0.162 18.770 19.000 -0.113 0.000 0.819 103 A HN 0.505 nan 8.150 nan 0.000 0.448 104 E N 0.786 120.893 120.200 -0.156 0.000 2.267 104 E HA -0.225 4.125 4.350 0.000 0.000 0.197 104 E C 1.287 177.794 176.600 -0.153 0.000 0.998 104 E CA 1.629 57.954 56.400 -0.125 0.000 0.830 104 E CB -0.365 29.262 29.700 -0.121 0.000 0.751 104 E HN 0.703 nan 8.360 nan 0.000 0.491 105 K N 0.255 120.479 120.400 -0.293 0.000 2.426 105 K HA 0.056 4.376 4.320 0.000 0.000 0.193 105 K C -0.150 176.340 176.600 -0.183 0.000 1.028 105 K CA 0.264 56.310 56.287 -0.402 0.000 1.047 105 K CB 0.018 31.837 32.500 -1.135 0.000 0.821 105 K HN -0.017 nan 8.250 nan 0.000 0.513 106 N N 0.419 119.036 118.700 -0.137 0.000 2.738 106 N HA -0.157 4.583 4.740 0.000 0.000 0.249 106 N C -1.657 173.891 175.510 0.063 0.000 1.047 106 N CA 0.755 53.736 53.050 -0.115 0.000 0.707 106 N CB -1.300 37.253 38.487 0.109 0.000 0.937 106 N HN 0.253 nan 8.380 nan 0.000 0.545 107 W N 0.675 121.857 121.300 -0.198 0.000 2.316 107 W HA 0.513 5.173 4.660 0.000 0.000 0.308 107 W C 0.362 176.798 176.519 -0.139 0.000 1.106 107 W CA -0.623 56.687 57.345 -0.057 0.000 1.262 107 W CB -0.239 29.224 29.460 0.005 0.000 1.233 107 W HN -0.009 nan 8.180 nan 0.000 0.447 108 F N 1.263 121.341 119.950 0.214 0.000 2.541 108 F HA 0.513 5.040 4.527 0.000 0.000 0.331 108 F C 0.391 176.270 175.800 0.132 0.000 1.057 108 F CA -1.349 56.744 58.000 0.156 0.000 0.975 108 F CB 0.610 39.643 39.000 0.055 0.000 1.246 108 F HN -0.279 nan 8.300 nan 0.000 0.484 109 V N 1.324 121.436 119.914 0.331 0.000 2.530 109 V HA 0.677 4.798 4.120 0.000 0.000 0.282 109 V C 0.349 176.632 176.094 0.316 0.000 1.048 109 V CA -0.007 62.382 62.300 0.150 0.000 0.997 109 V CB 0.589 32.312 31.823 -0.165 0.000 0.987 109 V HN 0.900 nan 8.190 nan 0.000 0.477 110 G N 4.382 113.327 108.800 0.242 0.000 2.673 110 G HA2 0.694 4.654 3.960 0.000 0.000 0.292 110 G HA3 0.694 4.654 3.960 0.000 0.000 0.292 110 G C -1.625 173.325 174.900 0.083 0.000 1.450 110 G CA -0.653 44.572 45.100 0.209 0.000 0.837 110 G HN 0.555 nan 8.290 nan 0.000 0.505 111 I N 1.065 121.604 120.570 -0.052 0.000 2.466 111 I HA 0.321 4.491 4.170 0.000 0.000 0.289 111 I C 0.244 176.257 176.117 -0.174 0.000 1.026 111 I CA -0.859 60.371 61.300 -0.116 0.000 1.078 111 I CB 2.277 40.199 38.000 -0.129 0.000 1.249 111 I HN 0.264 nan 8.210 nan 0.000 0.429 112 K N 4.299 124.601 120.400 -0.163 0.000 2.286 112 K HA 0.120 4.440 4.320 0.000 0.000 0.256 112 K C 0.737 177.255 176.600 -0.137 0.000 0.999 112 K CA -0.237 55.964 56.287 -0.143 0.000 0.908 112 K CB 0.835 33.263 32.500 -0.120 0.000 0.981 112 K HN 0.444 nan 8.250 nan 0.000 0.500 113 K N 1.105 121.459 120.400 -0.077 0.000 2.360 113 K HA -0.168 4.152 4.320 0.000 0.000 0.201 113 K C 1.143 177.792 176.600 0.082 0.000 1.046 113 K CA 1.489 57.778 56.287 0.003 0.000 0.940 113 K CB -0.153 32.335 32.500 -0.019 0.000 0.748 113 K HN 0.498 nan 8.250 nan 0.000 0.465 114 N N -0.718 117.960 118.700 -0.035 0.000 2.322 114 N HA 0.048 4.788 4.740 0.000 0.000 0.194 114 N C 0.871 176.274 175.510 -0.179 0.000 1.126 114 N CA 0.678 53.708 53.050 -0.034 0.000 0.845 114 N CB 0.658 39.120 38.487 -0.042 0.000 0.976 114 N HN 0.159 nan 8.380 nan 0.000 0.475 115 G N -1.229 107.216 108.800 -0.591 0.000 2.176 115 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 115 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 115 G C -0.215 174.447 174.900 -0.397 0.000 0.979 115 G CA 0.320 44.870 45.100 -0.917 0.000 0.641 115 G HN 0.443 nan 8.290 nan 0.000 0.530 116 S N 0.043 115.594 115.700 -0.249 0.000 2.508 116 S HA 0.545 5.016 4.470 0.000 0.000 0.284 116 S C 0.844 175.365 174.600 -0.130 0.000 1.192 116 S CA -0.314 57.799 58.200 -0.146 0.000 1.070 116 S CB 1.321 64.461 63.200 -0.099 0.000 1.004 116 S HN 0.559 nan 8.310 nan 0.000 0.493 117 C N 3.866 123.113 119.300 -0.089 0.000 2.703 117 C HA 0.183 4.643 4.460 0.000 0.000 0.411 117 C C 1.129 176.081 174.990 -0.063 0.000 1.290 117 C CA -0.572 58.410 59.018 -0.061 0.000 2.054 117 C CB -0.451 27.271 27.740 -0.030 0.000 2.732 117 C HN 0.705 nan 8.230 nan 0.000 0.650 118 K N 1.640 122.009 120.400 -0.052 0.000 2.126 118 K HA 0.349 4.669 4.320 0.000 0.000 0.257 118 K C -0.062 176.491 176.600 -0.078 0.000 1.007 118 K CA -0.209 56.038 56.287 -0.067 0.000 0.928 118 K CB 0.619 33.080 32.500 -0.065 0.000 1.013 118 K HN 0.614 nan 8.250 nan 0.000 0.473 119 R N 0.031 120.458 120.500 -0.121 0.000 2.428 119 R HA 0.125 4.465 4.340 0.000 0.000 0.294 119 R C 1.477 177.597 176.300 -0.299 0.000 1.000 119 R CA -0.291 55.688 56.100 -0.202 0.000 0.960 119 R CB 1.073 31.245 30.300 -0.213 0.000 1.076 119 R HN 0.903 nan 8.270 nan 0.000 0.475 120 G N 3.577 112.076 108.800 -0.501 0.000 2.574 120 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 120 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 120 G C -0.954 173.448 174.900 -0.830 0.000 1.173 120 G CA 0.696 45.346 45.100 -0.748 0.000 0.772 120 G HN 0.482 nan 8.290 nan 0.000 0.585 121 P HA -0.011 nan 4.420 nan 0.000 0.225 121 P C 1.436 178.711 177.300 -0.041 0.000 1.148 121 P CA 0.722 63.656 63.100 -0.277 0.000 0.779 121 P CB 0.175 31.762 31.700 -0.190 0.000 0.780 122 R N -0.497 119.948 120.500 -0.093 0.000 2.393 122 R HA 0.176 4.516 4.340 0.000 0.000 0.244 122 R C 0.809 177.112 176.300 0.004 0.000 0.920 122 R CA 0.299 56.393 56.100 -0.009 0.000 1.076 122 R CB -0.913 29.356 30.300 -0.051 0.000 1.119 122 R HN 0.274 nan 8.270 nan 0.000 0.524 123 T N -0.926 113.653 114.554 0.042 0.000 2.945 123 T HA 0.644 4.994 4.350 0.000 0.000 0.286 123 T C -0.365 174.433 174.700 0.163 0.000 1.025 123 T CA -0.635 61.473 62.100 0.014 0.000 1.039 123 T CB 1.847 70.806 68.868 0.153 0.000 1.068 123 T HN 0.471 nan 8.240 nan 0.000 0.497 124 H N -1.963 117.124 119.070 0.028 0.000 3.005 124 H HA 0.419 4.975 4.556 0.000 0.000 0.311 124 H C -1.923 173.288 175.328 -0.195 0.000 1.366 124 H CA -1.225 54.864 56.048 0.067 0.000 1.210 124 H CB -0.377 29.461 29.762 0.127 0.000 1.894 124 H HN 0.561 nan 8.280 nan 0.000 0.520 125 Y N 1.110 121.507 120.300 0.162 0.000 2.712 125 Y HA 0.289 4.839 4.550 0.000 0.000 0.333 125 Y C 1.892 177.844 175.900 0.088 0.000 1.225 125 Y CA 2.539 60.642 58.100 0.006 0.000 1.499 125 Y CB 0.472 39.030 38.460 0.163 0.000 1.288 125 Y HN 1.180 nan 8.280 nan 0.000 0.575 126 G N 1.734 110.619 108.800 0.141 0.000 2.238 126 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 126 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 126 G C 0.081 174.969 174.900 -0.021 0.000 0.996 126 G CA -0.326 44.835 45.100 0.102 0.000 0.632 126 G HN 0.539 nan 8.290 nan 0.000 0.503 127 Q N 0.137 119.825 119.800 -0.187 0.000 2.312 127 Q HA 0.514 4.854 4.340 0.000 0.000 0.236 127 Q C 0.894 176.739 176.000 -0.259 0.000 0.965 127 Q CA -0.554 55.090 55.803 -0.264 0.000 0.894 127 Q CB 0.837 29.304 28.738 -0.451 0.000 1.225 127 Q HN 0.013 nan 8.270 nan 0.000 0.478 128 K N 0.740 120.998 120.400 -0.237 0.000 2.243 128 K HA 0.007 4.327 4.320 0.000 0.000 0.201 128 K C 1.709 178.097 176.600 -0.354 0.000 1.051 128 K CA 0.871 56.988 56.287 -0.282 0.000 0.970 128 K CB -0.334 32.033 32.500 -0.222 0.000 0.755 128 K HN 0.672 nan 8.250 nan 0.000 0.465 129 A N 1.950 124.584 122.820 -0.310 0.000 2.024 129 A HA -0.126 4.194 4.320 0.000 0.000 0.220 129 A C 2.025 179.406 177.584 -0.337 0.000 1.164 129 A CA 1.382 53.233 52.037 -0.310 0.000 0.643 129 A CB -0.744 18.120 19.000 -0.226 0.000 0.806 129 A HN 0.451 nan 8.150 nan 0.000 0.451 130 I N -3.182 117.203 120.570 -0.308 0.000 3.578 130 I HA 0.261 4.431 4.170 0.000 0.000 0.295 130 I C -0.104 175.948 176.117 -0.108 0.000 1.280 130 I CA -0.142 61.072 61.300 -0.143 0.000 1.347 130 I CB -0.141 37.639 38.000 -0.366 0.000 1.051 130 I HN -0.002 nan 8.210 nan 0.000 0.460 131 L N 2.229 123.199 121.223 -0.422 0.000 2.313 131 L HA 0.403 4.743 4.340 0.000 0.000 0.282 131 L C -0.881 175.653 176.870 -0.559 0.000 1.092 131 L CA -0.039 54.504 54.840 -0.495 0.000 0.831 131 L CB 0.341 41.816 42.059 -0.973 0.000 1.159 131 L HN 0.028 nan 8.230 nan 0.000 0.442 132 F N 3.449 123.407 119.950 0.013 0.000 2.579 132 F HA 0.652 5.179 4.527 0.000 0.000 0.324 132 F C -0.169 175.832 175.800 0.335 0.000 1.058 132 F CA -0.697 57.402 58.000 0.165 0.000 0.944 132 F CB 1.855 40.999 39.000 0.240 0.000 1.245 132 F HN 0.161 nan 8.300 nan 0.000 0.477 133 L N 3.844 125.390 121.223 0.539 0.000 2.406 133 L HA 0.466 4.807 4.340 0.000 0.000 0.272 133 L C -2.616 174.471 176.870 0.362 0.000 0.980 133 L CA -1.998 53.072 54.840 0.383 0.000 0.831 133 L CB 2.393 44.664 42.059 0.353 0.000 1.253 133 L HN 0.276 nan 8.230 nan 0.000 0.406 134 P HA 0.327 nan 4.420 nan 0.000 0.280 134 P C -1.153 176.251 177.300 0.174 0.000 1.244 134 P CA -0.112 63.128 63.100 0.233 0.000 0.784 134 P CB 1.078 32.889 31.700 0.186 0.000 0.913 135 L N 4.288 125.617 121.223 0.178 0.000 2.354 135 L HA 0.556 4.897 4.340 0.000 0.000 0.264 135 L C -2.360 174.555 176.870 0.075 0.000 1.008 135 L CA -2.976 51.935 54.840 0.117 0.000 0.819 135 L CB 2.341 44.483 42.059 0.138 0.000 1.339 135 L HN 0.144 nan 8.230 nan 0.000 0.420 136 P HA 0.076 nan 4.420 nan 0.000 0.271 136 P C -0.242 177.053 177.300 -0.007 0.000 1.218 136 P CA -0.263 62.848 63.100 0.017 0.000 0.780 136 P CB 0.661 32.365 31.700 0.006 0.000 0.901 137 V N 0.000 119.903 119.914 -0.019 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 137 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556