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 1jt4_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFLG LKKNGSCKRG 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 0.042 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.313 122.023 118.700 0.018 0.000 2.411 2 N HA 0.406 5.146 4.740 -0.001 0.000 0.259 2 N C -0.459 174.972 175.510 -0.131 0.000 1.103 2 N CA 0.163 53.194 53.050 -0.031 0.000 0.954 2 N CB 1.376 39.875 38.487 0.020 0.000 1.085 2 N HN 0.300 nan 8.380 nan 0.000 0.485 3 L N 3.635 124.744 121.223 -0.190 0.000 2.343 3 L HA 0.531 4.871 4.340 -0.001 0.000 0.275 3 L C -1.911 174.895 176.870 -0.107 0.000 1.056 3 L CA -1.874 52.842 54.840 -0.206 0.000 0.804 3 L CB 1.015 42.907 42.059 -0.278 0.000 1.203 3 L HN 0.239 nan 8.230 nan 0.000 0.440 4 P HA 0.347 nan 4.420 nan 0.000 0.279 4 P C -2.600 174.657 177.300 -0.071 0.000 1.252 4 P CA -1.393 61.670 63.100 -0.062 0.000 0.811 4 P CB -0.176 31.495 31.700 -0.048 0.000 1.035 5 P HA 0.501 nan 4.420 nan 0.000 0.276 5 P C 0.094 177.340 177.300 -0.091 0.000 1.261 5 P CA 0.237 63.297 63.100 -0.068 0.000 0.800 5 P CB 0.380 32.051 31.700 -0.048 0.000 1.066 6 G N 0.504 109.238 108.800 -0.109 0.000 2.462 6 G HA2 0.163 4.123 3.960 -0.001 0.000 0.685 6 G HA3 0.163 4.123 3.960 -0.001 0.000 0.685 6 G C -1.213 173.533 174.900 -0.256 0.000 1.295 6 G CA -0.288 44.728 45.100 -0.140 0.000 0.941 6 G HN 1.009 nan 8.290 nan 0.000 0.554 7 N N -2.869 115.652 118.700 -0.299 0.000 3.278 7 N HA 0.698 5.437 4.740 -0.001 0.000 0.307 7 N C -0.326 174.888 175.510 -0.493 0.000 1.551 7 N CA -0.900 51.863 53.050 -0.478 0.000 0.794 7 N CB 0.644 39.002 38.487 -0.215 0.000 1.770 7 N HN 0.524 nan 8.380 nan 0.000 0.612 8 Y N -1.136 119.188 120.300 0.040 0.000 2.636 8 Y HA 0.473 5.022 4.550 -0.001 0.000 0.260 8 Y C 1.198 177.117 175.900 0.032 0.000 1.177 8 Y CA -0.651 57.475 58.100 0.044 0.000 1.209 8 Y CB 0.110 38.606 38.460 0.060 0.000 1.166 8 Y HN 0.454 nan 8.280 nan 0.000 0.531 9 K N 1.040 121.497 120.400 0.095 0.000 2.032 9 K HA -0.098 4.222 4.320 -0.001 0.000 0.209 9 K C 0.406 177.043 176.600 0.061 0.000 1.048 9 K CA 1.371 57.700 56.287 0.069 0.000 0.927 9 K CB 0.097 32.616 32.500 0.031 0.000 0.712 9 K HN 0.187 nan 8.250 nan 0.000 0.441 10 K N 0.387 120.817 120.400 0.051 0.000 2.221 10 K HA 0.308 4.628 4.320 -0.001 0.000 0.243 10 K C -2.642 173.987 176.600 0.049 0.000 0.968 10 K CA -2.437 53.873 56.287 0.038 0.000 0.846 10 K CB 1.530 34.041 32.500 0.019 0.000 1.141 10 K HN -0.189 nan 8.250 nan 0.000 0.434 11 P HA 0.106 nan 4.420 nan 0.000 0.272 11 P C -0.903 176.410 177.300 0.023 0.000 1.240 11 P CA -0.198 62.914 63.100 0.020 0.000 0.791 11 P CB 0.613 32.308 31.700 -0.008 0.000 0.978 12 K N 0.291 120.705 120.400 0.023 0.000 2.495 12 K HA 0.569 4.889 4.320 -0.001 0.000 0.268 12 K C -0.618 175.999 176.600 0.029 0.000 1.008 12 K CA -0.818 55.491 56.287 0.037 0.000 0.882 12 K CB 1.386 33.929 32.500 0.071 0.000 1.443 12 K HN 0.364 nan 8.250 nan 0.000 0.447 13 L N 1.875 123.140 121.223 0.071 0.000 2.317 13 L HA 0.512 4.851 4.340 -0.001 0.000 0.281 13 L C -0.242 176.777 176.870 0.248 0.000 1.024 13 L CA -0.941 53.974 54.840 0.126 0.000 0.810 13 L CB 1.005 43.132 42.059 0.112 0.000 1.240 13 L HN 0.279 nan 8.230 nan 0.000 0.427 14 L N 3.832 125.212 121.223 0.262 0.000 2.297 14 L HA 0.298 4.638 4.340 -0.001 0.000 0.277 14 L C -0.749 176.431 176.870 0.517 0.000 1.040 14 L CA -0.489 54.520 54.840 0.281 0.000 0.867 14 L CB 0.520 42.534 42.059 -0.076 0.000 1.244 14 L HN 0.465 nan 8.230 nan 0.000 0.433 15 Y N 3.495 124.034 120.300 0.399 0.000 2.436 15 Y HA 0.171 4.721 4.550 -0.001 0.000 0.343 15 Y C 0.141 176.119 175.900 0.131 0.000 1.008 15 Y CA -0.276 57.937 58.100 0.189 0.000 1.241 15 Y CB 0.943 39.457 38.460 0.090 0.000 1.153 15 Y HN 0.566 nan 8.280 nan 0.000 0.521 16 C N 6.370 125.304 119.300 -0.611 0.000 2.303 16 C HA 0.216 4.675 4.460 -0.001 0.000 0.341 16 C C 1.794 176.229 174.990 -0.925 0.000 1.244 16 C CA 0.195 58.713 59.018 -0.834 0.000 1.765 16 C CB -0.530 26.780 27.740 -0.716 0.000 2.379 16 C HN 1.133 nan 8.230 nan 0.000 0.530 17 S N 4.020 119.333 115.700 -0.645 0.000 2.370 17 S HA -0.170 4.299 4.470 -0.001 0.000 0.226 17 S C 1.968 176.360 174.600 -0.347 0.000 1.033 17 S CA 2.319 60.292 58.200 -0.379 0.000 1.011 17 S CB -0.412 62.605 63.200 -0.306 0.000 0.852 17 S HN 0.949 nan 8.310 nan 0.000 0.457 18 N N 0.762 119.233 118.700 -0.382 0.000 2.027 18 N HA -0.112 4.627 4.740 -0.001 0.000 0.200 18 N C 1.388 176.796 175.510 -0.171 0.000 1.042 18 N CA 2.176 55.070 53.050 -0.260 0.000 0.871 18 N CB -0.811 37.515 38.487 -0.268 0.000 1.063 18 N HN 0.440 nan 8.380 nan 0.000 0.438 19 G N -3.090 105.633 108.800 -0.128 0.000 3.228 19 G HA2 0.380 4.339 3.960 -0.001 0.000 0.245 19 G HA3 0.380 4.339 3.960 -0.001 0.000 0.245 19 G C 0.486 175.221 174.900 -0.274 0.000 1.051 19 G CA 0.308 45.397 45.100 -0.019 0.000 0.809 19 G HN 0.671 nan 8.290 nan 0.000 0.531 20 G N 0.327 108.866 108.800 -0.435 0.000 2.256 20 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.272 20 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.272 20 G C -0.177 174.260 174.900 -0.771 0.000 1.076 20 G CA 0.173 44.898 45.100 -0.625 0.000 0.882 20 G HN 0.724 nan 8.290 nan 0.000 0.497 21 H N -1.433 117.272 119.070 -0.609 0.000 2.573 21 H HA 0.701 5.257 4.556 -0.000 0.000 0.351 21 H C -0.080 174.993 175.328 -0.426 0.000 1.163 21 H CA -0.720 55.087 56.048 -0.402 0.000 1.205 21 H CB 0.921 30.579 29.762 -0.174 0.000 1.605 21 H HN 0.144 nan 8.280 nan 0.000 0.525 22 F N 1.284 121.339 119.950 0.175 0.000 2.404 22 F HA 0.188 4.714 4.527 -0.001 0.000 0.339 22 F C 0.100 175.985 175.800 0.142 0.000 1.105 22 F CA -0.969 57.136 58.000 0.175 0.000 1.087 22 F CB 0.672 39.767 39.000 0.159 0.000 1.143 22 F HN 0.275 nan 8.300 nan 0.000 0.491 23 L N 4.442 125.845 121.223 0.299 0.000 2.499 23 L HA 0.226 4.565 4.340 -0.001 0.000 0.273 23 L C -0.010 176.927 176.870 0.111 0.000 1.195 23 L CA 0.424 55.348 54.840 0.141 0.000 0.882 23 L CB 0.092 42.139 42.059 -0.020 0.000 1.133 23 L HN 0.714 nan 8.230 nan 0.000 0.483 24 R N 5.384 125.930 120.500 0.077 0.000 2.621 24 R HA 0.617 4.956 4.340 -0.001 0.000 0.292 24 R C -1.464 174.851 176.300 0.026 0.000 0.969 24 R CA -0.657 55.487 56.100 0.074 0.000 0.887 24 R CB 1.080 31.446 30.300 0.109 0.000 1.180 24 R HN 0.742 nan 8.270 nan 0.000 0.450 25 I N 6.460 127.044 120.570 0.023 0.000 2.405 25 I HA 0.233 4.403 4.170 -0.001 0.000 0.280 25 I C -0.206 175.874 176.117 -0.062 0.000 1.027 25 I CA -0.673 60.617 61.300 -0.017 0.000 1.161 25 I CB 1.351 39.332 38.000 -0.031 0.000 1.300 25 I HN 0.438 nan 8.210 nan 0.000 0.463 26 L N 7.824 128.980 121.223 -0.111 0.000 2.439 26 L HA 0.183 4.523 4.340 -0.001 0.000 0.269 26 L C -1.075 175.657 176.870 -0.231 0.000 1.179 26 L CA -1.336 53.354 54.840 -0.251 0.000 0.828 26 L CB 0.318 42.281 42.059 -0.160 0.000 1.106 26 L HN 0.335 nan 8.230 nan 0.000 0.467 27 P HA -0.197 nan 4.420 nan 0.000 0.218 27 P C 0.630 177.881 177.300 -0.082 0.000 1.146 27 P CA 1.170 64.162 63.100 -0.179 0.000 0.813 27 P CB -0.085 31.520 31.700 -0.159 0.000 0.778 28 D N -1.600 118.753 120.400 -0.078 0.000 2.363 28 D HA 0.050 4.689 4.640 -0.001 0.000 0.226 28 D C 1.442 177.741 176.300 -0.001 0.000 1.020 28 D CA 0.667 54.649 54.000 -0.031 0.000 0.892 28 D CB -0.954 39.829 40.800 -0.028 0.000 0.900 28 D HN 0.268 nan 8.370 nan 0.000 0.531 29 G N -0.808 107.993 108.800 0.001 0.000 2.175 29 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.244 29 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.244 29 G C 0.460 175.397 174.900 0.062 0.000 0.982 29 G CA 0.311 45.445 45.100 0.056 0.000 0.641 29 G HN 0.490 nan 8.290 nan 0.000 0.527 30 T N 0.545 115.110 114.554 0.018 0.000 2.899 30 T HA 0.528 4.878 4.350 -0.001 0.000 0.295 30 T C 0.257 174.961 174.700 0.006 0.000 1.033 30 T CA 0.346 62.456 62.100 0.017 0.000 1.084 30 T CB 2.011 70.876 68.868 -0.005 0.000 0.979 30 T HN 0.597 nan 8.240 nan 0.000 0.532 31 V N 4.056 123.978 119.914 0.013 0.000 2.656 31 V HA 0.664 4.784 4.120 -0.001 0.000 0.307 31 V C -0.519 175.572 176.094 -0.006 0.000 1.051 31 V CA -0.800 61.500 62.300 0.000 0.000 0.893 31 V CB 2.016 33.839 31.823 -0.001 0.000 0.999 31 V HN 1.107 nan 8.190 nan 0.000 0.426 32 D N 2.525 122.921 120.400 -0.006 0.000 3.182 32 D HA 0.550 5.189 4.640 -0.001 0.000 0.352 32 D C -0.365 175.937 176.300 0.003 0.000 1.421 32 D CA -0.053 53.936 54.000 -0.018 0.000 0.912 32 D CB 1.383 42.169 40.800 -0.023 0.000 1.461 32 D HN 0.816 nan 8.370 nan 0.000 0.548 33 G N -1.567 107.219 108.800 -0.024 0.000 2.571 33 G HA2 0.562 4.522 3.960 -0.001 0.000 0.304 33 G HA3 0.562 4.522 3.960 -0.001 0.000 0.304 33 G C -1.397 173.596 174.900 0.155 0.000 1.314 33 G CA -0.459 44.670 45.100 0.048 0.000 0.975 33 G HN 0.530 nan 8.290 nan 0.000 0.485 34 T N -0.446 114.289 114.554 0.303 0.000 2.909 34 T HA 0.421 4.771 4.350 -0.001 0.000 0.299 34 T C 0.718 175.626 174.700 0.346 0.000 1.073 34 T CA -0.701 61.597 62.100 0.329 0.000 0.999 34 T CB 1.554 70.563 68.868 0.235 0.000 1.098 34 T HN 0.383 nan 8.240 nan 0.000 0.477 35 R N 1.395 122.020 120.500 0.208 0.000 2.297 35 R HA 0.093 4.432 4.340 -0.001 0.000 0.197 35 R C -0.155 176.322 176.300 0.295 0.000 0.943 35 R CA -0.010 56.158 56.100 0.114 0.000 1.038 35 R CB 0.079 30.336 30.300 -0.071 0.000 0.957 35 R HN 0.554 nan 8.270 nan 0.000 0.484 36 D N 1.111 121.667 120.400 0.259 0.000 2.383 36 D HA 0.038 4.678 4.640 -0.001 0.000 0.245 36 D C 1.295 177.676 176.300 0.134 0.000 1.263 36 D CA 0.060 54.167 54.000 0.178 0.000 0.936 36 D CB 0.821 41.684 40.800 0.106 0.000 1.053 36 D HN 0.063 nan 8.370 nan 0.000 0.507 37 R N 2.441 123.007 120.500 0.110 0.000 2.303 37 R HA -0.126 4.213 4.340 -0.001 0.000 0.225 37 R C 2.006 178.205 176.300 -0.169 0.000 1.114 37 R CA 1.717 57.712 56.100 -0.175 0.000 1.007 37 R CB -1.260 28.987 30.300 -0.088 0.000 0.861 37 R HN 0.563 nan 8.270 nan 0.000 0.471 38 S N -0.274 115.387 115.700 -0.066 0.000 2.558 38 S HA -0.016 4.454 4.470 -0.001 0.000 0.217 38 S C 0.510 175.066 174.600 -0.073 0.000 0.975 38 S CA 0.039 58.198 58.200 -0.067 0.000 0.912 38 S CB -0.164 63.016 63.200 -0.033 0.000 0.776 38 S HN 0.608 nan 8.310 nan 0.000 0.526 39 D N 1.566 121.932 120.400 -0.057 0.000 2.488 39 D HA -0.014 4.626 4.640 -0.001 0.000 0.238 39 D C 0.488 176.713 176.300 -0.124 0.000 1.138 39 D CA 0.262 54.236 54.000 -0.043 0.000 0.873 39 D CB 0.827 41.647 40.800 0.033 0.000 1.183 39 D HN 0.255 nan 8.370 nan 0.000 0.458 40 Q N 2.211 121.878 119.800 -0.221 0.000 2.403 40 Q HA -0.047 4.293 4.340 -0.001 0.000 0.203 40 Q C 0.334 176.015 176.000 -0.531 0.000 0.932 40 Q CA 0.608 56.182 55.803 -0.382 0.000 0.945 40 Q CB 0.006 28.474 28.738 -0.449 0.000 1.045 40 Q HN 0.580 nan 8.270 nan 0.000 0.511 41 H N -0.541 118.513 119.070 -0.027 0.000 2.486 41 H HA 0.198 4.754 4.556 -0.001 0.000 0.284 41 H C 1.446 176.759 175.328 -0.025 0.000 1.103 41 H CA -0.081 55.951 56.048 -0.025 0.000 1.089 41 H CB 0.202 29.957 29.762 -0.012 0.000 1.603 41 H HN 0.184 nan 8.280 nan 0.000 0.557 42 I N -2.369 118.208 120.570 0.010 0.000 4.018 42 I HA 0.201 4.371 4.170 -0.001 0.000 0.337 42 I C -0.374 175.721 176.117 -0.036 0.000 1.327 42 I CA -0.368 60.936 61.300 0.007 0.000 1.100 42 I CB 0.355 38.346 38.000 -0.015 0.000 1.025 42 I HN -0.116 nan 8.210 nan 0.000 0.396 43 Q N 3.182 122.946 119.800 -0.061 0.000 2.323 43 Q HA 0.594 4.934 4.340 -0.001 0.000 0.257 43 Q C -0.964 175.004 176.000 -0.054 0.000 1.022 43 Q CA 0.529 56.293 55.803 -0.065 0.000 0.919 43 Q CB 1.231 29.922 28.738 -0.078 0.000 1.220 43 Q HN 0.449 nan 8.270 nan 0.000 0.427 44 L N 1.874 123.068 121.223 -0.049 0.000 2.346 44 L HA 0.531 4.871 4.340 -0.001 0.000 0.276 44 L C -0.295 176.548 176.870 -0.044 0.000 1.006 44 L CA -1.259 53.542 54.840 -0.064 0.000 0.817 44 L CB 1.769 43.775 42.059 -0.089 0.000 1.272 44 L HN 0.409 nan 8.230 nan 0.000 0.421 45 Q N 2.675 122.442 119.800 -0.056 0.000 2.347 45 Q HA 0.568 4.908 4.340 -0.001 0.000 0.262 45 Q C -1.491 174.501 176.000 -0.014 0.000 0.980 45 Q CA -0.284 55.507 55.803 -0.021 0.000 0.867 45 Q CB 1.497 30.213 28.738 -0.036 0.000 1.242 45 Q HN 0.464 nan 8.270 nan 0.000 0.453 46 L N 2.563 123.811 121.223 0.041 0.000 2.360 46 L HA 0.743 5.083 4.340 -0.001 0.000 0.271 46 L C -0.289 176.509 176.870 -0.120 0.000 1.057 46 L CA 0.104 54.941 54.840 -0.005 0.000 0.803 46 L CB 1.910 44.035 42.059 0.110 0.000 1.207 46 L HN 0.900 nan 8.230 nan 0.000 0.445 47 S N 0.563 116.097 115.700 -0.278 0.000 2.579 47 S HA 0.938 5.408 4.470 -0.001 0.000 0.272 47 S C -0.976 173.364 174.600 -0.434 0.000 1.141 47 S CA -0.765 57.241 58.200 -0.323 0.000 0.843 47 S CB 1.646 64.850 63.200 0.005 0.000 1.122 47 S HN 0.766 nan 8.310 nan 0.000 0.468 48 A N 0.597 123.221 122.820 -0.327 0.000 2.312 48 A HA 0.789 5.109 4.320 -0.001 0.000 0.326 48 A C 0.499 178.101 177.584 0.030 0.000 1.172 48 A CA -0.421 51.519 52.037 -0.162 0.000 0.821 48 A CB 1.158 20.159 19.000 0.001 0.000 1.166 48 A HN 0.908 nan 8.150 nan 0.000 0.493 49 E N 1.274 121.476 120.200 0.004 0.000 2.797 49 E HA 0.254 4.603 4.350 -0.001 0.000 0.315 49 E C 0.622 177.251 176.600 0.048 0.000 0.666 49 E CA 0.856 57.285 56.400 0.048 0.000 1.587 49 E CB -0.114 29.548 29.700 -0.064 0.000 1.775 49 E HN 0.592 nan 8.360 nan 0.000 0.522 50 S N -0.268 115.451 115.700 0.031 0.000 2.681 50 S HA 0.349 4.819 4.470 -0.001 0.000 0.270 50 S C -0.478 174.185 174.600 0.105 0.000 1.209 50 S CA -0.685 57.554 58.200 0.065 0.000 0.988 50 S CB 1.252 64.484 63.200 0.053 0.000 1.006 50 S HN 0.238 nan 8.310 nan 0.000 0.558 51 V N 1.783 121.787 119.914 0.151 0.000 2.557 51 V HA 0.344 4.464 4.120 -0.001 0.000 0.301 51 V C 1.485 177.721 176.094 0.237 0.000 1.026 51 V CA 1.379 63.804 62.300 0.209 0.000 1.137 51 V CB -0.432 31.559 31.823 0.281 0.000 0.917 51 V HN 1.263 nan 8.190 nan 0.000 0.484 52 G N 3.796 112.673 108.800 0.127 0.000 2.199 52 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.254 52 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.254 52 G C 0.018 174.962 174.900 0.074 0.000 0.982 52 G CA 0.192 45.312 45.100 0.034 0.000 0.632 52 G HN 0.683 nan 8.290 nan 0.000 0.529 53 E N 0.043 120.285 120.200 0.070 0.000 2.166 53 E HA 0.593 4.943 4.350 -0.001 0.000 0.275 53 E C 0.145 176.707 176.600 -0.063 0.000 0.941 53 E CA -0.326 56.073 56.400 -0.001 0.000 0.784 53 E CB 2.595 32.264 29.700 -0.052 0.000 1.115 53 E HN 0.820 nan 8.360 nan 0.000 0.399 54 V N -0.061 119.809 119.914 -0.075 0.000 3.130 54 V HA 0.558 4.677 4.120 -0.001 0.000 0.310 54 V C -1.471 174.520 176.094 -0.172 0.000 1.158 54 V CA -0.938 61.283 62.300 -0.132 0.000 1.029 54 V CB 1.194 32.998 31.823 -0.032 0.000 1.057 54 V HN 0.536 nan 8.190 nan 0.000 0.436 55 Y N 1.295 121.618 120.300 0.037 0.000 2.409 55 Y HA 0.780 5.330 4.550 -0.001 0.000 0.339 55 Y C 0.100 176.027 175.900 0.045 0.000 1.033 55 Y CA -0.972 57.207 58.100 0.132 0.000 1.094 55 Y CB 2.026 40.610 38.460 0.206 0.000 1.210 55 Y HN 0.567 nan 8.280 nan 0.000 0.456 56 I N 3.573 124.268 120.570 0.208 0.000 2.437 56 I HA 0.319 4.489 4.170 -0.001 0.000 0.279 56 I C -0.679 175.407 176.117 -0.052 0.000 1.028 56 I CA -0.632 60.648 61.300 -0.032 0.000 1.142 56 I CB 1.232 39.080 38.000 -0.253 0.000 1.266 56 I HN 0.420 nan 8.210 nan 0.000 0.461 57 K N 4.349 124.663 120.400 -0.143 0.000 2.221 57 K HA 0.447 4.766 4.320 -0.001 0.000 0.258 57 K C -0.099 176.371 176.600 -0.217 0.000 0.944 57 K CA -0.470 55.625 56.287 -0.319 0.000 0.823 57 K CB 1.848 33.995 32.500 -0.588 0.000 1.113 57 K HN 0.522 nan 8.250 nan 0.000 0.431 58 S N 2.229 117.811 115.700 -0.197 0.000 2.510 58 S HA -0.007 4.463 4.470 -0.001 0.000 0.279 58 S C 1.139 175.673 174.600 -0.109 0.000 1.284 58 S CA 0.099 58.234 58.200 -0.108 0.000 1.059 58 S CB 0.687 63.855 63.200 -0.053 0.000 0.901 58 S HN 0.745 nan 8.310 nan 0.000 0.491 59 T N 2.047 116.553 114.554 -0.080 0.000 2.942 59 T HA -0.025 4.325 4.350 -0.001 0.000 0.265 59 T C 1.460 176.127 174.700 -0.054 0.000 1.062 59 T CA 1.038 63.094 62.100 -0.074 0.000 1.139 59 T CB -0.380 68.450 68.868 -0.063 0.000 0.883 59 T HN 0.646 nan 8.240 nan 0.000 0.468 60 E N 1.980 122.158 120.200 -0.036 0.000 2.046 60 E HA -0.084 4.265 4.350 -0.001 0.000 0.190 60 E C 2.343 178.957 176.600 0.023 0.000 0.982 60 E CA 1.960 58.351 56.400 -0.015 0.000 0.800 60 E CB -0.467 29.215 29.700 -0.031 0.000 0.756 60 E HN 0.754 nan 8.360 nan 0.000 0.449 61 T N -4.706 109.870 114.554 0.035 0.000 2.990 61 T HA 0.323 4.673 4.350 -0.001 0.000 0.250 61 T C 1.549 176.232 174.700 -0.028 0.000 1.041 61 T CA 0.663 62.775 62.100 0.020 0.000 1.010 61 T CB 0.483 69.370 68.868 0.033 0.000 1.003 61 T HN 0.309 nan 8.240 nan 0.000 0.499 62 G N 1.228 109.978 108.800 -0.083 0.000 2.176 62 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.253 62 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.253 62 G C -0.078 174.693 174.900 -0.215 0.000 0.979 62 G CA 0.112 45.123 45.100 -0.149 0.000 0.641 62 G HN 0.695 nan 8.290 nan 0.000 0.530 63 Q N -0.358 119.361 119.800 -0.134 0.000 2.332 63 Q HA 0.478 4.818 4.340 -0.001 0.000 0.263 63 Q C -0.507 175.387 176.000 -0.177 0.000 0.979 63 Q CA -0.103 55.657 55.803 -0.071 0.000 0.885 63 Q CB 0.558 29.287 28.738 -0.015 0.000 1.218 63 Q HN 0.446 nan 8.270 nan 0.000 0.405 64 Y N 1.203 121.485 120.300 -0.030 0.000 2.323 64 Y HA 0.210 4.760 4.550 -0.001 0.000 0.331 64 Y C 0.043 175.905 175.900 -0.062 0.000 1.092 64 Y CA -0.817 57.271 58.100 -0.020 0.000 1.150 64 Y CB 0.757 39.225 38.460 0.012 0.000 1.200 64 Y HN 0.509 nan 8.280 nan 0.000 0.472 65 L N 3.507 124.783 121.223 0.088 0.000 2.416 65 L HA 0.575 4.914 4.340 -0.001 0.000 0.272 65 L C -0.245 176.689 176.870 0.107 0.000 1.161 65 L CA 0.282 55.118 54.840 -0.007 0.000 0.845 65 L CB -0.245 41.728 42.059 -0.142 0.000 1.119 65 L HN 0.723 nan 8.230 nan 0.000 0.464 66 A N 6.163 128.917 122.820 -0.110 0.000 2.587 66 A HA 0.733 5.052 4.320 -0.001 0.000 0.293 66 A C -1.203 176.366 177.584 -0.025 0.000 1.087 66 A CA -0.690 51.265 52.037 -0.136 0.000 0.692 66 A CB 1.421 20.062 19.000 -0.598 0.000 1.291 66 A HN 0.774 nan 8.150 nan 0.000 0.407 67 M N 2.425 122.136 119.600 0.185 0.000 2.190 67 M HA 0.414 4.893 4.480 -0.001 0.000 0.312 67 M C -0.940 175.599 176.300 0.398 0.000 0.990 67 M CA -0.612 54.874 55.300 0.309 0.000 0.927 67 M CB 1.134 33.928 32.600 0.323 0.000 1.571 67 M HN 0.960 nan 8.290 nan 0.000 0.427 68 D N 2.189 122.843 120.400 0.423 0.000 2.414 68 D HA 0.044 4.683 4.640 -0.001 0.000 0.251 68 D C 0.787 177.241 176.300 0.256 0.000 1.252 68 D CA -0.153 54.040 54.000 0.321 0.000 0.999 68 D CB 0.351 41.225 40.800 0.123 0.000 1.093 68 D HN 0.594 nan 8.370 nan 0.000 0.515 69 T N -1.619 113.067 114.554 0.220 0.000 2.849 69 T HA -0.150 4.199 4.350 -0.001 0.000 0.270 69 T C 0.645 175.460 174.700 0.191 0.000 1.066 69 T CA 1.347 63.586 62.100 0.232 0.000 1.130 69 T CB -0.453 68.515 68.868 0.167 0.000 0.864 69 T HN 0.348 nan 8.240 nan 0.000 0.481 70 D N -0.308 120.144 120.400 0.087 0.000 2.342 70 D HA 0.264 4.903 4.640 -0.001 0.000 0.221 70 D C 1.393 177.570 176.300 -0.204 0.000 1.101 70 D CA 0.654 54.654 54.000 0.001 0.000 0.837 70 D CB 0.083 40.877 40.800 -0.011 0.000 0.938 70 D HN 0.544 nan 8.370 nan 0.000 0.508 71 G N 1.062 109.712 108.800 -0.251 0.000 2.148 71 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.254 71 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.254 71 G C 0.246 175.014 174.900 -0.219 0.000 0.981 71 G CA -0.125 44.653 45.100 -0.537 0.000 0.670 71 G HN 0.331 nan 8.290 nan 0.000 0.528 72 L N 0.528 121.720 121.223 -0.052 0.000 2.292 72 L HA 0.556 4.896 4.340 -0.001 0.000 0.284 72 L C 1.110 178.071 176.870 0.152 0.000 1.065 72 L CA -0.980 53.872 54.840 0.019 0.000 0.806 72 L CB 1.221 43.291 42.059 0.019 0.000 1.175 72 L HN 0.026 nan 8.230 nan 0.000 0.431 73 L N 3.859 125.158 121.223 0.126 0.000 2.417 73 L HA 0.297 4.637 4.340 -0.001 0.000 0.268 73 L C -0.564 176.443 176.870 0.228 0.000 1.158 73 L CA -0.134 54.801 54.840 0.159 0.000 0.819 73 L CB 0.389 42.490 42.059 0.070 0.000 1.112 73 L HN 0.502 nan 8.230 nan 0.000 0.458 74 Y N -0.007 120.338 120.300 0.074 0.000 2.638 74 Y HA 0.715 5.264 4.550 -0.001 0.000 0.335 74 Y C -0.257 175.687 175.900 0.073 0.000 1.155 74 Y CA -1.542 56.592 58.100 0.056 0.000 1.046 74 Y CB 1.127 39.618 38.460 0.051 0.000 1.303 74 Y HN 0.466 nan 8.280 nan 0.000 0.460 75 G N 1.206 110.059 108.800 0.088 0.000 2.320 75 G HA2 0.437 4.396 3.960 -0.001 0.000 0.300 75 G HA3 0.437 4.396 3.960 -0.001 0.000 0.300 75 G C -1.002 173.970 174.900 0.120 0.000 1.126 75 G CA -0.455 44.653 45.100 0.014 0.000 0.896 75 G HN 0.729 nan 8.290 nan 0.000 0.436 76 S N 1.467 117.194 115.700 0.044 0.000 2.525 76 S HA 0.245 4.714 4.470 -0.001 0.000 0.290 76 S C 1.137 175.863 174.600 0.210 0.000 1.152 76 S CA -0.691 57.630 58.200 0.201 0.000 1.072 76 S CB 1.456 64.750 63.200 0.157 0.000 1.027 76 S HN 0.542 nan 8.310 nan 0.000 0.500 77 Q N 1.792 121.702 119.800 0.183 0.000 2.230 77 Q HA 0.034 4.373 4.340 -0.001 0.000 0.202 77 Q C 0.834 176.945 176.000 0.184 0.000 0.963 77 Q CA 0.987 56.883 55.803 0.155 0.000 0.866 77 Q CB -0.296 28.503 28.738 0.101 0.000 0.931 77 Q HN 0.884 nan 8.270 nan 0.000 0.452 78 T N -1.131 113.500 114.554 0.128 0.000 2.907 78 T HA 0.540 4.890 4.350 -0.001 0.000 0.292 78 T C -2.854 171.728 174.700 -0.196 0.000 1.043 78 T CA -2.346 59.759 62.100 0.008 0.000 1.003 78 T CB 2.419 71.279 68.868 -0.013 0.000 1.084 78 T HN -0.197 nan 8.240 nan 0.000 0.483 79 P HA 0.339 nan 4.420 nan 0.000 0.276 79 P C -1.029 176.116 177.300 -0.259 0.000 1.235 79 P CA -0.206 62.433 63.100 -0.769 0.000 0.772 79 P CB 0.383 31.389 31.700 -1.157 0.000 0.871 80 N N 0.175 118.820 118.700 -0.092 0.000 2.972 80 N HA 0.129 4.869 4.740 -0.001 0.000 0.262 80 N C 0.829 176.351 175.510 0.019 0.000 1.478 80 N CA -0.940 52.103 53.050 -0.012 0.000 0.841 80 N CB 0.305 38.804 38.487 0.020 0.000 1.512 80 N HN 0.333 nan 8.380 nan 0.000 0.548 81 E N -0.618 119.579 120.200 -0.003 0.000 2.267 81 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 81 E C 0.284 176.834 176.600 -0.083 0.000 0.998 81 E CA 1.411 57.782 56.400 -0.047 0.000 0.830 81 E CB -0.296 29.367 29.700 -0.062 0.000 0.751 81 E HN 0.709 nan 8.360 nan 0.000 0.491 82 E N -0.355 119.833 120.200 -0.020 0.000 2.481 82 E HA -0.006 4.343 4.350 -0.001 0.000 0.195 82 E C 1.199 177.736 176.600 -0.105 0.000 1.047 82 E CA 0.368 56.757 56.400 -0.017 0.000 0.867 82 E CB 0.164 29.964 29.700 0.167 0.000 0.858 82 E HN 0.382 nan 8.360 nan 0.000 0.513 83 C N 0.622 119.890 119.300 -0.053 0.000 2.696 83 C HA 0.212 4.671 4.460 -0.001 0.000 0.264 83 C C 0.963 175.933 174.990 -0.034 0.000 1.288 83 C CA -0.447 58.612 59.018 0.069 0.000 1.717 83 C CB -0.632 27.236 27.740 0.214 0.000 1.893 83 C HN 0.249 nan 8.230 nan 0.000 0.577 84 L N 1.120 122.157 121.223 -0.309 0.000 2.305 84 L HA 0.445 4.785 4.340 -0.001 0.000 0.281 84 L C -0.655 175.922 176.870 -0.487 0.000 1.085 84 L CA 0.192 54.792 54.840 -0.399 0.000 0.813 84 L CB 0.489 42.319 42.059 -0.381 0.000 1.157 84 L HN 0.118 nan 8.230 nan 0.000 0.436 85 F N 2.741 122.630 119.950 -0.101 0.000 2.563 85 F HA 0.484 5.011 4.527 -0.000 0.000 0.316 85 F C -0.172 175.639 175.800 0.018 0.000 1.076 85 F CA -0.729 57.279 58.000 0.014 0.000 0.921 85 F CB 1.674 40.757 39.000 0.138 0.000 1.209 85 F HN 0.145 nan 8.300 nan 0.000 0.462 86 L N 2.257 123.590 121.223 0.183 0.000 2.268 86 L HA 0.333 4.673 4.340 -0.001 0.000 0.289 86 L C 0.047 176.948 176.870 0.051 0.000 1.064 86 L CA -0.291 54.604 54.840 0.093 0.000 0.824 86 L CB 0.701 42.792 42.059 0.052 0.000 1.202 86 L HN 0.636 nan 8.230 nan 0.000 0.433 87 E N 5.184 125.380 120.200 -0.007 0.000 2.152 87 E HA 0.276 4.626 4.350 -0.001 0.000 0.285 87 E C -0.728 175.751 176.600 -0.202 0.000 1.043 87 E CA -0.586 55.660 56.400 -0.257 0.000 0.839 87 E CB 0.646 30.297 29.700 -0.081 0.000 1.069 87 E HN 0.450 nan 8.360 nan 0.000 0.399 88 R N 3.174 123.543 120.500 -0.218 0.000 2.837 88 R HA 0.386 4.725 4.340 -0.001 0.000 0.271 88 R C -0.757 175.512 176.300 -0.052 0.000 0.993 88 R CA -1.148 54.894 56.100 -0.096 0.000 0.931 88 R CB 1.059 31.376 30.300 0.028 0.000 1.206 88 R HN 0.525 nan 8.270 nan 0.000 0.474 89 L N 1.143 122.357 121.223 -0.015 0.000 2.395 89 L HA 0.326 4.666 4.340 -0.001 0.000 0.269 89 L C -0.345 176.588 176.870 0.105 0.000 1.133 89 L CA 0.329 55.188 54.840 0.032 0.000 0.812 89 L CB 0.666 42.733 42.059 0.012 0.000 1.125 89 L HN 0.587 nan 8.230 nan 0.000 0.452 90 E N 2.290 122.585 120.200 0.157 0.000 2.331 90 E HA 0.312 4.661 4.350 -0.001 0.000 0.275 90 E C -0.858 175.895 176.600 0.254 0.000 0.895 90 E CA -0.296 56.228 56.400 0.207 0.000 0.753 90 E CB 1.183 31.022 29.700 0.231 0.000 1.216 90 E HN 0.604 nan 8.360 nan 0.000 0.434 91 E N 2.650 122.972 120.200 0.203 0.000 2.539 91 E HA -0.338 4.011 4.350 -0.001 0.000 0.253 91 E C -0.651 176.053 176.600 0.173 0.000 1.145 91 E CA 0.801 57.321 56.400 0.200 0.000 0.738 91 E CB -1.641 28.232 29.700 0.288 0.000 1.308 91 E HN 0.805 nan 8.360 nan 0.000 0.409 92 N N -2.041 116.737 118.700 0.129 0.000 2.714 92 N HA -0.285 4.454 4.740 -0.001 0.000 0.250 92 N C 0.347 175.929 175.510 0.120 0.000 1.117 92 N CA 1.598 54.703 53.050 0.093 0.000 0.719 92 N CB -0.762 37.761 38.487 0.060 0.000 1.081 92 N HN 0.650 nan 8.380 nan 0.000 0.557 93 H N -2.740 116.308 119.070 -0.037 0.000 2.040 93 H HA 0.232 4.787 4.556 -0.001 0.000 0.152 93 H C -0.328 174.876 175.328 -0.205 0.000 0.955 93 H CA 0.201 56.133 56.048 -0.194 0.000 0.849 93 H CB 0.250 29.768 29.762 -0.407 0.000 0.800 93 H HN 0.160 nan 8.280 nan 0.000 0.375 94 Y N 0.931 121.232 120.300 0.002 0.000 2.340 94 Y HA 0.392 4.942 4.550 -0.001 0.000 0.327 94 Y C 0.210 176.116 175.900 0.011 0.000 1.321 94 Y CA -0.627 57.452 58.100 -0.036 0.000 1.433 94 Y CB 0.425 38.916 38.460 0.053 0.000 1.373 94 Y HN 0.169 nan 8.280 nan 0.000 0.538 95 N N -0.253 118.611 118.700 0.273 0.000 2.399 95 N HA 0.429 5.168 4.740 -0.001 0.000 0.295 95 N C -1.030 174.586 175.510 0.176 0.000 1.048 95 N CA -0.696 52.431 53.050 0.129 0.000 0.886 95 N CB 1.589 40.161 38.487 0.142 0.000 1.185 95 N HN 0.623 nan 8.380 nan 0.000 0.487 96 T N -1.444 113.093 114.554 -0.028 0.000 2.887 96 T HA 0.611 4.960 4.350 -0.001 0.000 0.288 96 T C -1.158 173.410 174.700 -0.220 0.000 1.021 96 T CA -0.611 61.567 62.100 0.129 0.000 1.000 96 T CB 0.833 69.877 68.868 0.293 0.000 1.034 96 T HN 0.279 nan 8.240 nan 0.000 0.467 97 Y N 1.057 121.524 120.300 0.277 0.000 2.363 97 Y HA 0.557 5.107 4.550 -0.001 0.000 0.325 97 Y C -0.153 175.920 175.900 0.289 0.000 0.984 97 Y CA -1.131 57.081 58.100 0.187 0.000 1.248 97 Y CB 1.148 39.550 38.460 -0.098 0.000 1.116 97 Y HN 0.597 nan 8.280 nan 0.000 0.470 98 I N 2.143 122.867 120.570 0.256 0.000 2.385 98 I HA 0.213 4.382 4.170 -0.001 0.000 0.294 98 I C 0.436 176.627 176.117 0.124 0.000 0.988 98 I CA -0.674 60.622 61.300 -0.006 0.000 1.265 98 I CB 1.554 39.386 38.000 -0.279 0.000 1.388 98 I HN 0.519 nan 8.210 nan 0.000 0.480 99 S N 5.936 121.672 115.700 0.059 0.000 2.509 99 S HA -0.008 4.462 4.470 -0.001 0.000 0.287 99 S C 1.218 175.689 174.600 -0.216 0.000 1.248 99 S CA -0.100 57.983 58.200 -0.195 0.000 1.089 99 S CB 0.337 63.587 63.200 0.083 0.000 0.900 99 S HN 0.747 nan 8.310 nan 0.000 0.496 100 K N 4.346 124.554 120.400 -0.320 0.000 2.026 100 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 100 K C 2.075 178.524 176.600 -0.252 0.000 1.048 100 K CA 1.793 57.943 56.287 -0.228 0.000 0.929 100 K CB -0.271 32.098 32.500 -0.219 0.000 0.713 100 K HN 0.700 nan 8.250 nan 0.000 0.439 101 K N 0.024 120.232 120.400 -0.320 0.000 2.074 101 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 101 K C 1.032 177.243 176.600 -0.650 0.000 1.048 101 K CA 1.709 57.721 56.287 -0.458 0.000 0.926 101 K CB -0.031 32.172 32.500 -0.494 0.000 0.713 101 K HN 0.367 nan 8.250 nan 0.000 0.444 102 H N -0.964 117.967 119.070 -0.232 0.000 2.488 102 H HA 0.301 4.857 4.556 -0.001 0.000 0.294 102 H C 1.146 176.263 175.328 -0.351 0.000 1.088 102 H CA 0.386 56.202 56.048 -0.388 0.000 1.086 102 H CB 0.630 30.055 29.762 -0.563 0.000 1.569 102 H HN 0.316 nan 8.280 nan 0.000 0.548 103 A N 1.802 124.506 122.820 -0.193 0.000 1.917 103 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 103 A C 2.382 179.881 177.584 -0.142 0.000 1.182 103 A CA 1.824 53.766 52.037 -0.158 0.000 0.633 103 A CB -0.132 18.795 19.000 -0.122 0.000 0.819 103 A HN 0.481 nan 8.150 nan 0.000 0.448 104 E N 0.822 120.933 120.200 -0.149 0.000 2.209 104 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 104 E C 1.274 177.806 176.600 -0.114 0.000 0.993 104 E CA 1.627 57.962 56.400 -0.108 0.000 0.819 104 E CB -0.436 29.198 29.700 -0.110 0.000 0.745 104 E HN 0.693 nan 8.360 nan 0.000 0.477 105 K N 0.306 120.569 120.400 -0.228 0.000 2.444 105 K HA 0.049 4.368 4.320 -0.001 0.000 0.193 105 K C -0.202 176.374 176.600 -0.040 0.000 1.024 105 K CA 0.222 56.360 56.287 -0.248 0.000 1.077 105 K CB -0.020 32.040 32.500 -0.733 0.000 0.833 105 K HN -0.009 nan 8.250 nan 0.000 0.517 106 N N 0.394 119.060 118.700 -0.056 0.000 2.738 106 N HA -0.151 4.589 4.740 -0.001 0.000 0.249 106 N C -1.637 173.961 175.510 0.147 0.000 1.047 106 N CA 0.739 53.766 53.050 -0.038 0.000 0.707 106 N CB -1.397 37.201 38.487 0.185 0.000 0.937 106 N HN 0.240 nan 8.380 nan 0.000 0.545 107 W N 0.693 121.894 121.300 -0.166 0.000 2.335 107 W HA 0.526 5.186 4.660 -0.001 0.000 0.307 107 W C 0.403 176.853 176.519 -0.114 0.000 1.117 107 W CA -0.529 56.798 57.345 -0.029 0.000 1.228 107 W CB -0.142 29.322 29.460 0.006 0.000 1.240 107 W HN -0.005 nan 8.180 nan 0.000 0.468 108 F N 2.914 122.996 119.950 0.220 0.000 2.557 108 F HA 0.464 4.991 4.527 -0.001 0.000 0.336 108 F C 0.176 176.097 175.800 0.202 0.000 1.058 108 F CA -1.502 56.614 58.000 0.194 0.000 0.988 108 F CB 0.634 39.683 39.000 0.082 0.000 1.275 108 F HN -0.050 nan 8.300 nan 0.000 0.488 109 L N 1.469 122.963 121.223 0.452 0.000 2.331 109 L HA 0.768 5.108 4.340 -0.001 0.000 0.278 109 L C -0.199 176.890 176.870 0.365 0.000 1.106 109 L CA 0.279 55.268 54.840 0.248 0.000 0.824 109 L CB 0.271 42.284 42.059 -0.076 0.000 1.142 109 L HN 0.624 nan 8.230 nan 0.000 0.443 110 G N 5.066 114.026 108.800 0.268 0.000 2.703 110 G HA2 0.574 4.534 3.960 -0.001 0.000 0.294 110 G HA3 0.574 4.534 3.960 -0.001 0.000 0.294 110 G C -2.049 172.917 174.900 0.110 0.000 1.451 110 G CA -0.805 44.427 45.100 0.220 0.000 0.869 110 G HN 0.701 nan 8.290 nan 0.000 0.516 111 L N 0.823 122.041 121.223 -0.009 0.000 2.386 111 L HA 0.519 4.859 4.340 -0.001 0.000 0.271 111 L C 0.241 177.014 176.870 -0.161 0.000 0.993 111 L CA -0.988 53.801 54.840 -0.085 0.000 0.819 111 L CB 2.501 44.508 42.059 -0.087 0.000 1.294 111 L HN 0.409 nan 8.230 nan 0.000 0.414 112 K N 1.325 121.628 120.400 -0.162 0.000 2.138 112 K HA 0.237 4.556 4.320 -0.001 0.000 0.251 112 K C 0.629 177.135 176.600 -0.156 0.000 1.015 112 K CA -0.589 55.608 56.287 -0.151 0.000 0.917 112 K CB 1.030 33.456 32.500 -0.124 0.000 1.021 112 K HN 0.437 nan 8.250 nan 0.000 0.485 113 K N 1.015 121.356 120.400 -0.099 0.000 2.281 113 K HA -0.171 4.148 4.320 -0.001 0.000 0.203 113 K C 1.143 177.757 176.600 0.024 0.000 1.046 113 K CA 1.574 57.844 56.287 -0.028 0.000 0.938 113 K CB -0.211 32.272 32.500 -0.028 0.000 0.737 113 K HN 0.522 nan 8.250 nan 0.000 0.458 114 N N -0.243 118.410 118.700 -0.078 0.000 2.383 114 N HA 0.006 4.746 4.740 -0.001 0.000 0.192 114 N C 0.945 176.292 175.510 -0.271 0.000 1.141 114 N CA 0.820 53.824 53.050 -0.077 0.000 0.851 114 N CB 0.548 39.002 38.487 -0.055 0.000 0.976 114 N HN 0.217 nan 8.380 nan 0.000 0.465 115 G N -0.551 107.855 108.800 -0.657 0.000 2.176 115 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.253 115 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.253 115 G C 0.050 174.711 174.900 -0.398 0.000 0.979 115 G CA 0.453 44.952 45.100 -1.001 0.000 0.641 115 G HN 0.878 nan 8.290 nan 0.000 0.530 116 S N -0.653 114.901 115.700 -0.243 0.000 2.586 116 S HA 0.631 5.101 4.470 -0.001 0.000 0.274 116 S C 0.724 175.253 174.600 -0.118 0.000 1.281 116 S CA -0.222 57.894 58.200 -0.140 0.000 1.035 116 S CB 1.803 64.945 63.200 -0.097 0.000 0.962 116 S HN 0.785 nan 8.310 nan 0.000 0.512 117 C N 2.745 122.000 119.300 -0.075 0.000 2.676 117 C HA 0.333 4.792 4.460 -0.001 0.000 0.416 117 C C 1.076 176.034 174.990 -0.054 0.000 1.299 117 C CA -0.447 58.543 59.018 -0.047 0.000 2.048 117 C CB -0.497 27.230 27.740 -0.023 0.000 2.713 117 C HN 0.810 nan 8.230 nan 0.000 0.624 118 K N 1.463 121.836 120.400 -0.045 0.000 2.118 118 K HA 0.368 4.687 4.320 -0.001 0.000 0.267 118 K C 0.091 176.642 176.600 -0.081 0.000 0.991 118 K CA -0.407 55.840 56.287 -0.067 0.000 0.916 118 K CB 0.895 33.354 32.500 -0.069 0.000 1.041 118 K HN 0.592 nan 8.250 nan 0.000 0.455 119 R N 0.720 121.143 120.500 -0.128 0.000 2.390 119 R HA 0.061 4.401 4.340 -0.001 0.000 0.291 119 R C 1.314 177.415 176.300 -0.331 0.000 1.070 119 R CA 0.204 56.177 56.100 -0.212 0.000 1.014 119 R CB 0.803 30.975 30.300 -0.213 0.000 1.007 119 R HN 0.910 nan 8.270 nan 0.000 0.466 120 G N 5.039 113.509 108.800 -0.549 0.000 2.732 120 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.222 120 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.222 120 G C -0.986 173.357 174.900 -0.928 0.000 1.203 120 G CA 0.640 45.205 45.100 -0.891 0.000 0.780 120 G HN 0.612 nan 8.290 nan 0.000 0.621 121 P HA -0.040 nan 4.420 nan 0.000 0.226 121 P C 1.422 178.683 177.300 -0.065 0.000 1.146 121 P CA 0.793 63.710 63.100 -0.305 0.000 0.773 121 P CB 0.069 31.691 31.700 -0.130 0.000 0.772 122 R N -0.627 119.795 120.500 -0.130 0.000 2.317 122 R HA 0.131 4.470 4.340 -0.001 0.000 0.208 122 R C 1.103 177.387 176.300 -0.027 0.000 0.914 122 R CA 0.405 56.485 56.100 -0.034 0.000 1.060 122 R CB -1.228 29.027 30.300 -0.074 0.000 1.015 122 R HN 0.301 nan 8.270 nan 0.000 0.498 123 T N -0.206 114.346 114.554 -0.003 0.000 2.934 123 T HA 0.512 4.862 4.350 -0.001 0.000 0.283 123 T C 0.048 174.821 174.700 0.123 0.000 1.005 123 T CA -0.575 61.508 62.100 -0.028 0.000 1.041 123 T CB 1.689 70.627 68.868 0.116 0.000 1.042 123 T HN 0.430 nan 8.240 nan 0.000 0.505 124 H N -0.943 118.123 119.070 -0.005 0.000 3.024 124 H HA 0.228 4.783 4.556 -0.001 0.000 0.324 124 H C -1.727 173.448 175.328 -0.254 0.000 1.347 124 H CA -0.988 55.079 56.048 0.032 0.000 1.182 124 H CB -0.009 29.822 29.762 0.116 0.000 1.889 124 H HN 0.547 nan 8.280 nan 0.000 0.528 125 Y N 0.621 120.994 120.300 0.122 0.000 2.702 125 Y HA 0.256 4.806 4.550 -0.001 0.000 0.336 125 Y C 1.810 177.744 175.900 0.057 0.000 1.235 125 Y CA 2.770 60.854 58.100 -0.027 0.000 1.492 125 Y CB 0.398 38.954 38.460 0.159 0.000 1.308 125 Y HN 1.064 nan 8.280 nan 0.000 0.589 126 G N 1.610 110.506 108.800 0.161 0.000 2.195 126 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.224 126 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.224 126 G C 0.048 174.948 174.900 -0.000 0.000 0.990 126 G CA -0.196 44.968 45.100 0.108 0.000 0.639 126 G HN 0.551 nan 8.290 nan 0.000 0.514 127 Q N -0.218 119.496 119.800 -0.144 0.000 2.221 127 Q HA 0.567 4.907 4.340 -0.001 0.000 0.242 127 Q C 0.887 176.740 176.000 -0.245 0.000 0.940 127 Q CA -0.815 54.851 55.803 -0.228 0.000 0.896 127 Q CB 0.898 29.392 28.738 -0.407 0.000 1.226 127 Q HN -0.012 nan 8.270 nan 0.000 0.463 128 K N 0.641 120.901 120.400 -0.234 0.000 2.167 128 K HA 0.008 4.328 4.320 -0.001 0.000 0.203 128 K C 1.764 178.152 176.600 -0.354 0.000 1.052 128 K CA 0.969 57.087 56.287 -0.282 0.000 0.956 128 K CB -0.494 31.873 32.500 -0.222 0.000 0.735 128 K HN 0.683 nan 8.250 nan 0.000 0.451 129 A N 2.047 124.679 122.820 -0.313 0.000 1.986 129 A HA -0.152 4.168 4.320 -0.001 0.000 0.220 129 A C 2.041 179.410 177.584 -0.359 0.000 1.171 129 A CA 1.640 53.486 52.037 -0.317 0.000 0.640 129 A CB -0.794 18.063 19.000 -0.238 0.000 0.811 129 A HN 0.467 nan 8.150 nan 0.000 0.451 130 I N -2.940 117.434 120.570 -0.328 0.000 3.578 130 I HA 0.248 4.418 4.170 -0.001 0.000 0.295 130 I C -0.174 175.852 176.117 -0.152 0.000 1.280 130 I CA -0.121 61.073 61.300 -0.177 0.000 1.347 130 I CB -0.186 37.589 38.000 -0.375 0.000 1.051 130 I HN 0.027 nan 8.210 nan 0.000 0.460 131 L N 2.104 123.063 121.223 -0.440 0.000 2.281 131 L HA 0.435 4.774 4.340 -0.001 0.000 0.285 131 L C -0.925 175.630 176.870 -0.525 0.000 1.074 131 L CA -0.095 54.479 54.840 -0.443 0.000 0.817 131 L CB 0.344 41.882 42.059 -0.868 0.000 1.168 131 L HN 0.014 nan 8.230 nan 0.000 0.434 132 F N 3.441 123.455 119.950 0.107 0.000 2.561 132 F HA 0.572 5.099 4.527 -0.001 0.000 0.321 132 F C -0.375 175.622 175.800 0.328 0.000 1.065 132 F CA -0.860 57.262 58.000 0.204 0.000 0.934 132 F CB 1.914 41.056 39.000 0.237 0.000 1.215 132 F HN 0.132 nan 8.300 nan 0.000 0.471 133 L N 4.345 125.882 121.223 0.523 0.000 2.343 133 L HA 0.515 4.855 4.340 -0.001 0.000 0.278 133 L C -2.528 174.543 176.870 0.335 0.000 0.996 133 L CA -2.939 52.118 54.840 0.362 0.000 0.831 133 L CB 1.572 43.842 42.059 0.352 0.000 1.232 133 L HN 0.224 nan 8.230 nan 0.000 0.413 134 P HA 0.352 nan 4.420 nan 0.000 0.287 134 P C -1.004 176.383 177.300 0.146 0.000 1.294 134 P CA -0.216 63.005 63.100 0.202 0.000 0.776 134 P CB 0.717 32.516 31.700 0.165 0.000 0.889 135 L N 5.729 127.051 121.223 0.164 0.000 2.334 135 L HA 0.591 4.931 4.340 -0.001 0.000 0.273 135 L C -2.269 174.642 176.870 0.067 0.000 1.013 135 L CA -2.904 52.002 54.840 0.110 0.000 0.816 135 L CB 1.736 43.878 42.059 0.140 0.000 1.278 135 L HN 0.103 nan 8.230 nan 0.000 0.431 136 P HA 0.134 nan 4.420 nan 0.000 0.274 136 P C -0.508 176.786 177.300 -0.010 0.000 1.237 136 P CA -0.346 62.762 63.100 0.012 0.000 0.793 136 P CB 1.033 32.735 31.700 0.003 0.000 0.977 137 V N 0.000 119.899 119.914 -0.025 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.267 62.300 -0.056 0.000 1.235 137 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556