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 1jt5_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLVYGSQTPN 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 0.000 175.822 175.800 0.037 0.000 0.967 1 F CA 0.000 58.022 58.000 0.036 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 N N 3.255 121.961 118.700 0.010 0.000 2.411 2 N HA 0.430 5.170 4.740 0.000 0.000 0.259 2 N C -0.492 174.941 175.510 -0.129 0.000 1.103 2 N CA 0.141 53.174 53.050 -0.028 0.000 0.954 2 N CB 1.453 39.953 38.487 0.022 0.000 1.085 2 N HN 0.308 nan 8.380 nan 0.000 0.485 3 L N 3.536 124.655 121.223 -0.174 0.000 2.334 3 L HA 0.541 4.881 4.340 0.000 0.000 0.275 3 L C -1.925 174.885 176.870 -0.099 0.000 1.036 3 L CA -1.896 52.828 54.840 -0.193 0.000 0.807 3 L CB 1.180 43.086 42.059 -0.256 0.000 1.231 3 L HN 0.223 nan 8.230 nan 0.000 0.438 4 P HA 0.305 nan 4.420 nan 0.000 0.276 4 P C -2.578 174.683 177.300 -0.065 0.000 1.244 4 P CA -1.341 61.724 63.100 -0.059 0.000 0.801 4 P CB -0.259 31.414 31.700 -0.044 0.000 1.006 5 P HA 0.478 nan 4.420 nan 0.000 0.276 5 P C 0.086 177.335 177.300 -0.085 0.000 1.252 5 P CA 0.291 63.354 63.100 -0.062 0.000 0.802 5 P CB 0.402 32.075 31.700 -0.045 0.000 1.035 6 G N 0.626 109.361 108.800 -0.108 0.000 2.423 6 G HA2 0.206 4.167 3.960 0.000 0.000 0.684 6 G HA3 0.206 4.167 3.960 0.000 0.000 0.684 6 G C -1.408 173.327 174.900 -0.275 0.000 1.309 6 G CA -0.400 44.610 45.100 -0.149 0.000 0.950 6 G HN 0.997 nan 8.290 nan 0.000 0.587 7 N N -2.644 115.857 118.700 -0.331 0.000 2.902 7 N HA 0.695 5.435 4.740 0.000 0.000 0.268 7 N C -0.232 174.952 175.510 -0.543 0.000 1.450 7 N CA -0.977 51.771 53.050 -0.504 0.000 0.819 7 N CB 0.812 39.169 38.487 -0.216 0.000 1.540 7 N HN 0.493 nan 8.380 nan 0.000 0.545 8 Y N -1.984 118.340 120.300 0.042 0.000 2.507 8 Y HA 0.378 4.928 4.550 0.000 0.000 0.254 8 Y C 2.268 178.190 175.900 0.037 0.000 1.171 8 Y CA 0.038 58.166 58.100 0.046 0.000 1.238 8 Y CB -0.814 37.683 38.460 0.061 0.000 1.148 8 Y HN 0.762 nan 8.280 nan 0.000 0.525 9 K N 1.124 121.584 120.400 0.101 0.000 2.034 9 K HA -0.135 4.185 4.320 0.000 0.000 0.214 9 K C 1.045 177.686 176.600 0.067 0.000 1.051 9 K CA 1.605 57.936 56.287 0.074 0.000 0.931 9 K CB -0.391 32.130 32.500 0.035 0.000 0.715 9 K HN 0.068 nan 8.250 nan 0.000 0.446 10 K N -0.238 120.195 120.400 0.056 0.000 2.211 10 K HA 0.438 4.758 4.320 0.000 0.000 0.237 10 K C -2.614 174.021 176.600 0.058 0.000 1.002 10 K CA -2.516 53.798 56.287 0.044 0.000 0.885 10 K CB 1.498 34.013 32.500 0.025 0.000 1.136 10 K HN 0.066 nan 8.250 nan 0.000 0.448 11 P HA 0.239 nan 4.420 nan 0.000 0.276 11 P C -0.653 176.668 177.300 0.034 0.000 1.252 11 P CA -0.284 62.836 63.100 0.033 0.000 0.802 11 P CB 0.650 32.355 31.700 0.008 0.000 1.035 12 K N -0.049 120.373 120.400 0.036 0.000 2.533 12 K HA 0.553 4.873 4.320 0.000 0.000 0.284 12 K C -1.378 175.253 176.600 0.050 0.000 1.025 12 K CA -0.920 55.395 56.287 0.048 0.000 0.900 12 K CB 0.842 33.388 32.500 0.076 0.000 1.519 12 K HN 0.218 nan 8.250 nan 0.000 0.432 13 L N 1.318 122.595 121.223 0.091 0.000 2.325 13 L HA 0.496 4.836 4.340 0.000 0.000 0.278 13 L C -0.393 176.626 176.870 0.248 0.000 1.023 13 L CA -1.147 53.788 54.840 0.157 0.000 0.811 13 L CB 1.264 43.423 42.059 0.167 0.000 1.249 13 L HN 0.374 nan 8.230 nan 0.000 0.431 14 L N 3.363 124.743 121.223 0.262 0.000 2.277 14 L HA 0.341 4.681 4.340 0.000 0.000 0.284 14 L C -0.916 176.248 176.870 0.490 0.000 1.028 14 L CA -0.478 54.530 54.840 0.280 0.000 0.835 14 L CB 0.757 42.789 42.059 -0.044 0.000 1.215 14 L HN 0.460 nan 8.230 nan 0.000 0.425 15 Y N 3.907 124.419 120.300 0.353 0.000 2.326 15 Y HA 0.326 4.876 4.550 0.000 0.000 0.337 15 Y C -0.219 175.732 175.900 0.084 0.000 1.023 15 Y CA -0.622 57.562 58.100 0.139 0.000 1.143 15 Y CB 1.276 39.763 38.460 0.045 0.000 1.183 15 Y HN 0.571 nan 8.280 nan 0.000 0.485 16 C N 6.852 125.672 119.300 -0.801 0.000 2.303 16 C HA 0.383 4.843 4.460 0.000 0.000 0.326 16 C C 1.479 175.836 174.990 -1.055 0.000 1.285 16 C CA 0.222 58.687 59.018 -0.922 0.000 1.675 16 C CB -0.603 26.636 27.740 -0.835 0.000 2.289 16 C HN 1.120 nan 8.230 nan 0.000 0.512 17 S N 5.015 120.282 115.700 -0.721 0.000 2.378 17 S HA -0.241 4.229 4.470 0.000 0.000 0.221 17 S C 1.786 176.179 174.600 -0.345 0.000 1.037 17 S CA 2.029 59.972 58.200 -0.428 0.000 1.069 17 S CB -0.862 62.155 63.200 -0.306 0.000 1.006 17 S HN 0.917 nan 8.310 nan 0.000 0.423 18 N N 2.674 121.177 118.700 -0.328 0.000 2.271 18 N HA -0.187 4.553 4.740 0.000 0.000 0.192 18 N C 1.264 176.686 175.510 -0.147 0.000 0.906 18 N CA 2.471 55.388 53.050 -0.222 0.000 0.920 18 N CB -1.052 37.296 38.487 -0.231 0.000 1.064 18 N HN 0.671 nan 8.380 nan 0.000 0.752 19 G N -3.853 104.858 108.800 -0.148 0.000 3.581 19 G HA2 0.394 4.354 3.960 0.000 0.000 0.248 19 G HA3 0.394 4.354 3.960 0.000 0.000 0.248 19 G C 0.462 175.119 174.900 -0.404 0.000 1.037 19 G CA 0.435 45.461 45.100 -0.123 0.000 0.902 19 G HN 0.765 nan 8.290 nan 0.000 0.512 20 G N 0.461 108.997 108.800 -0.440 0.000 2.248 20 G HA2 -0.205 3.755 3.960 0.000 0.000 0.263 20 G HA3 -0.205 3.755 3.960 0.000 0.000 0.263 20 G C -0.228 174.326 174.900 -0.576 0.000 1.082 20 G CA 0.191 45.026 45.100 -0.441 0.000 0.863 20 G HN 0.764 nan 8.290 nan 0.000 0.495 21 H N -1.460 117.353 119.070 -0.428 0.000 2.573 21 H HA 0.707 5.264 4.556 0.000 0.000 0.351 21 H C -0.151 174.973 175.328 -0.339 0.000 1.163 21 H CA -0.752 55.134 56.048 -0.270 0.000 1.205 21 H CB 0.988 30.685 29.762 -0.109 0.000 1.605 21 H HN 0.149 nan 8.280 nan 0.000 0.525 22 F N 1.278 121.391 119.950 0.272 0.000 2.404 22 F HA 0.183 4.711 4.527 0.000 0.000 0.339 22 F C 0.076 175.985 175.800 0.182 0.000 1.105 22 F CA -0.943 57.202 58.000 0.242 0.000 1.087 22 F CB 0.746 39.865 39.000 0.198 0.000 1.143 22 F HN 0.284 nan 8.300 nan 0.000 0.491 23 L N 4.593 126.011 121.223 0.324 0.000 2.513 23 L HA 0.193 4.533 4.340 0.000 0.000 0.272 23 L C 0.009 176.959 176.870 0.132 0.000 1.187 23 L CA 0.490 55.433 54.840 0.172 0.000 0.895 23 L CB 0.055 42.133 42.059 0.031 0.000 1.147 23 L HN 0.682 nan 8.230 nan 0.000 0.483 24 R N 5.416 125.972 120.500 0.095 0.000 2.599 24 R HA 0.610 4.950 4.340 0.000 0.000 0.295 24 R C -1.369 174.951 176.300 0.033 0.000 0.963 24 R CA -0.656 55.496 56.100 0.086 0.000 0.883 24 R CB 1.055 31.425 30.300 0.117 0.000 1.171 24 R HN 0.743 nan 8.270 nan 0.000 0.450 25 I N 6.659 127.242 120.570 0.023 0.000 2.405 25 I HA 0.223 4.393 4.170 0.000 0.000 0.280 25 I C -0.276 175.791 176.117 -0.084 0.000 1.027 25 I CA -0.626 60.658 61.300 -0.027 0.000 1.161 25 I CB 1.293 39.264 38.000 -0.048 0.000 1.300 25 I HN 0.443 nan 8.210 nan 0.000 0.463 26 L N 7.583 128.741 121.223 -0.109 0.000 2.466 26 L HA 0.271 4.612 4.340 0.000 0.000 0.257 26 L C -1.183 175.542 176.870 -0.243 0.000 1.189 26 L CA -1.337 53.360 54.840 -0.238 0.000 0.813 26 L CB 0.186 42.164 42.059 -0.136 0.000 1.118 26 L HN 0.315 nan 8.230 nan 0.000 0.471 27 P HA -0.155 nan 4.420 nan 0.000 0.220 27 P C 0.512 177.758 177.300 -0.091 0.000 1.148 27 P CA 1.049 64.029 63.100 -0.201 0.000 0.803 27 P CB -0.083 31.507 31.700 -0.183 0.000 0.782 28 D N -1.463 118.893 120.400 -0.074 0.000 2.336 28 D HA 0.075 4.715 4.640 0.000 0.000 0.229 28 D C 1.409 177.707 176.300 -0.003 0.000 1.061 28 D CA 0.511 54.494 54.000 -0.029 0.000 0.875 28 D CB -0.946 39.841 40.800 -0.022 0.000 0.904 28 D HN 0.245 nan 8.370 nan 0.000 0.525 29 G N -0.547 108.251 108.800 -0.003 0.000 2.176 29 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 29 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 29 G C 0.407 175.343 174.900 0.061 0.000 0.979 29 G CA 0.313 45.443 45.100 0.051 0.000 0.641 29 G HN 0.472 nan 8.290 nan 0.000 0.530 30 T N 0.930 115.496 114.554 0.019 0.000 2.901 30 T HA 0.494 4.844 4.350 0.000 0.000 0.301 30 T C 0.267 174.975 174.700 0.013 0.000 1.012 30 T CA 0.095 62.209 62.100 0.022 0.000 1.135 30 T CB 2.381 71.251 68.868 0.003 0.000 0.936 30 T HN 0.513 nan 8.240 nan 0.000 0.539 31 V N 4.859 124.788 119.914 0.024 0.000 2.448 31 V HA 0.580 4.700 4.120 0.000 0.000 0.295 31 V C -0.322 175.774 176.094 0.002 0.000 1.025 31 V CA -0.724 61.581 62.300 0.008 0.000 0.859 31 V CB 1.595 33.421 31.823 0.005 0.000 0.988 31 V HN 1.100 nan 8.190 nan 0.000 0.431 32 D N 3.216 123.617 120.400 0.001 0.000 3.057 32 D HA 0.625 5.266 4.640 0.000 0.000 0.328 32 D C -0.233 176.071 176.300 0.005 0.000 1.317 32 D CA -0.300 53.692 54.000 -0.014 0.000 0.973 32 D CB 1.552 42.337 40.800 -0.024 0.000 1.424 32 D HN 0.692 nan 8.370 nan 0.000 0.569 33 G N -1.646 107.132 108.800 -0.037 0.000 2.524 33 G HA2 0.546 4.506 3.960 0.000 0.000 0.310 33 G HA3 0.546 4.506 3.960 0.000 0.000 0.310 33 G C -1.343 173.633 174.900 0.127 0.000 1.279 33 G CA -0.533 44.589 45.100 0.036 0.000 0.974 33 G HN 0.527 nan 8.290 nan 0.000 0.484 34 T N -0.393 114.343 114.554 0.304 0.000 2.909 34 T HA 0.406 4.756 4.350 0.000 0.000 0.299 34 T C 0.890 175.848 174.700 0.430 0.000 1.073 34 T CA -0.692 61.615 62.100 0.346 0.000 0.999 34 T CB 1.581 70.595 68.868 0.243 0.000 1.098 34 T HN 0.404 nan 8.240 nan 0.000 0.477 35 R N 1.340 122.030 120.500 0.317 0.000 2.240 35 R HA 0.072 4.412 4.340 0.000 0.000 0.203 35 R C -0.035 176.470 176.300 0.341 0.000 1.011 35 R CA 0.065 56.305 56.100 0.234 0.000 1.007 35 R CB 0.032 30.363 30.300 0.052 0.000 0.911 35 R HN 0.558 nan 8.270 nan 0.000 0.468 36 D N 1.595 122.150 120.400 0.257 0.000 2.348 36 D HA -0.028 4.612 4.640 0.000 0.000 0.259 36 D C 1.015 177.359 176.300 0.073 0.000 1.296 36 D CA 0.154 54.245 54.000 0.151 0.000 0.931 36 D CB 0.505 41.360 40.800 0.092 0.000 1.067 36 D HN -0.153 nan 8.370 nan 0.000 0.503 37 R N 2.069 122.579 120.500 0.017 0.000 2.200 37 R HA -0.129 4.211 4.340 0.000 0.000 0.234 37 R C 1.519 177.694 176.300 -0.208 0.000 1.127 37 R CA 1.185 57.140 56.100 -0.240 0.000 0.989 37 R CB -0.119 30.084 30.300 -0.162 0.000 0.869 37 R HN 0.494 nan 8.270 nan 0.000 0.459 38 S N -0.157 115.483 115.700 -0.101 0.000 2.575 38 S HA -0.029 4.441 4.470 0.000 0.000 0.215 38 S C 0.477 175.021 174.600 -0.093 0.000 0.966 38 S CA -0.441 57.704 58.200 -0.093 0.000 0.911 38 S CB 0.028 63.194 63.200 -0.057 0.000 0.780 38 S HN 0.130 nan 8.310 nan 0.000 0.514 39 D N 1.668 122.020 120.400 -0.079 0.000 2.525 39 D HA -0.034 4.606 4.640 0.000 0.000 0.235 39 D C 0.370 176.588 176.300 -0.137 0.000 1.137 39 D CA 0.336 54.296 54.000 -0.067 0.000 0.868 39 D CB 0.738 41.543 40.800 0.008 0.000 1.180 39 D HN 0.285 nan 8.370 nan 0.000 0.465 40 Q N 2.201 121.854 119.800 -0.246 0.000 2.365 40 Q HA -0.024 4.316 4.340 0.000 0.000 0.203 40 Q C 0.130 175.844 176.000 -0.476 0.000 0.929 40 Q CA 0.470 56.053 55.803 -0.368 0.000 0.948 40 Q CB 0.051 28.535 28.738 -0.424 0.000 1.043 40 Q HN 0.572 nan 8.270 nan 0.000 0.505 41 H N -0.696 118.362 119.070 -0.019 0.000 2.567 41 H HA 0.207 4.763 4.556 0.000 0.000 0.267 41 H C 1.384 176.703 175.328 -0.014 0.000 1.148 41 H CA -0.090 55.947 56.048 -0.018 0.000 1.031 41 H CB 0.401 30.159 29.762 -0.008 0.000 1.691 41 H HN 0.165 nan 8.280 nan 0.000 0.588 42 I N -2.231 118.365 120.570 0.043 0.000 4.057 42 I HA 0.206 4.376 4.170 0.000 0.000 0.334 42 I C -0.357 175.762 176.117 0.004 0.000 1.308 42 I CA -0.327 60.996 61.300 0.039 0.000 1.125 42 I CB 0.321 38.341 38.000 0.033 0.000 1.034 42 I HN -0.094 nan 8.210 nan 0.000 0.401 43 Q N 3.161 122.949 119.800 -0.020 0.000 2.296 43 Q HA 0.582 4.923 4.340 0.000 0.000 0.263 43 Q C -0.942 175.042 176.000 -0.026 0.000 1.026 43 Q CA 0.571 56.356 55.803 -0.029 0.000 0.912 43 Q CB 1.335 30.048 28.738 -0.041 0.000 1.198 43 Q HN 0.439 nan 8.270 nan 0.000 0.407 44 L N 2.040 123.248 121.223 -0.025 0.000 2.346 44 L HA 0.502 4.842 4.340 0.000 0.000 0.276 44 L C -0.362 176.493 176.870 -0.025 0.000 1.006 44 L CA -1.213 53.600 54.840 -0.044 0.000 0.817 44 L CB 1.852 43.872 42.059 -0.066 0.000 1.272 44 L HN 0.448 nan 8.230 nan 0.000 0.421 45 Q N 2.764 122.539 119.800 -0.041 0.000 2.372 45 Q HA 0.530 4.870 4.340 0.000 0.000 0.259 45 Q C -1.430 174.574 176.000 0.006 0.000 0.993 45 Q CA -0.305 55.495 55.803 -0.006 0.000 0.854 45 Q CB 1.315 30.041 28.738 -0.020 0.000 1.231 45 Q HN 0.442 nan 8.270 nan 0.000 0.462 46 L N 2.434 123.690 121.223 0.055 0.000 2.357 46 L HA 0.722 5.062 4.340 0.000 0.000 0.273 46 L C -0.228 176.588 176.870 -0.091 0.000 1.080 46 L CA 0.114 54.958 54.840 0.006 0.000 0.803 46 L CB 1.789 43.902 42.059 0.089 0.000 1.174 46 L HN 0.838 nan 8.230 nan 0.000 0.443 47 S N 0.835 116.398 115.700 -0.228 0.000 2.556 47 S HA 0.923 5.393 4.470 0.000 0.000 0.271 47 S C -0.925 173.477 174.600 -0.330 0.000 1.135 47 S CA -0.758 57.295 58.200 -0.246 0.000 0.858 47 S CB 1.623 64.846 63.200 0.037 0.000 1.114 47 S HN 0.777 nan 8.310 nan 0.000 0.468 48 A N 0.836 123.483 122.820 -0.289 0.000 2.306 48 A HA 0.775 5.095 4.320 0.000 0.000 0.314 48 A C 0.629 178.225 177.584 0.021 0.000 1.164 48 A CA -0.408 51.537 52.037 -0.154 0.000 0.822 48 A CB 1.075 20.064 19.000 -0.018 0.000 1.130 48 A HN 0.953 nan 8.150 nan 0.000 0.496 49 E N 1.134 121.331 120.200 -0.005 0.000 2.068 49 E HA 0.212 4.562 4.350 0.000 0.000 0.201 49 E C 0.459 177.083 176.600 0.040 0.000 0.947 49 E CA 1.135 57.559 56.400 0.040 0.000 0.909 49 E CB 0.109 29.775 29.700 -0.058 0.000 1.015 49 E HN 0.600 nan 8.360 nan 0.000 0.484 50 S N -0.315 115.399 115.700 0.024 0.000 2.722 50 S HA 0.452 4.922 4.470 0.000 0.000 0.292 50 S C -0.658 173.999 174.600 0.096 0.000 1.135 50 S CA -0.795 57.440 58.200 0.058 0.000 1.003 50 S CB 1.731 64.960 63.200 0.048 0.000 1.067 50 S HN 0.164 nan 8.310 nan 0.000 0.546 51 V N 1.896 121.898 119.914 0.146 0.000 2.617 51 V HA 0.335 4.455 4.120 0.000 0.000 0.304 51 V C 1.485 177.706 176.094 0.212 0.000 1.040 51 V CA 1.522 63.941 62.300 0.198 0.000 1.149 51 V CB -0.268 31.720 31.823 0.275 0.000 0.914 51 V HN 1.292 nan 8.190 nan 0.000 0.487 52 G N 3.786 112.645 108.800 0.098 0.000 2.179 52 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 52 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 52 G C 0.025 174.949 174.900 0.039 0.000 0.977 52 G CA 0.231 45.327 45.100 -0.008 0.000 0.641 52 G HN 0.688 nan 8.290 nan 0.000 0.533 53 E N -0.015 120.209 120.200 0.039 0.000 2.171 53 E HA 0.576 4.926 4.350 0.000 0.000 0.271 53 E C 0.058 176.605 176.600 -0.089 0.000 0.916 53 E CA -0.378 56.007 56.400 -0.025 0.000 0.774 53 E CB 2.580 32.241 29.700 -0.066 0.000 1.128 53 E HN 0.785 nan 8.360 nan 0.000 0.403 54 V N 0.190 120.054 119.914 -0.084 0.000 3.078 54 V HA 0.553 4.674 4.120 0.000 0.000 0.311 54 V C -1.434 174.576 176.094 -0.140 0.000 1.138 54 V CA -0.906 61.314 62.300 -0.134 0.000 1.007 54 V CB 1.219 33.013 31.823 -0.049 0.000 1.045 54 V HN 0.515 nan 8.190 nan 0.000 0.432 55 Y N 2.048 122.368 120.300 0.034 0.000 2.360 55 Y HA 0.743 5.294 4.550 0.000 0.000 0.337 55 Y C 0.180 176.119 175.900 0.065 0.000 1.039 55 Y CA -0.984 57.193 58.100 0.128 0.000 1.109 55 Y CB 1.946 40.510 38.460 0.174 0.000 1.201 55 Y HN 0.572 nan 8.280 nan 0.000 0.458 56 I N 4.044 124.749 120.570 0.224 0.000 2.405 56 I HA 0.279 4.450 4.170 0.000 0.000 0.280 56 I C -0.518 175.572 176.117 -0.045 0.000 1.027 56 I CA -0.624 60.670 61.300 -0.010 0.000 1.161 56 I CB 0.960 38.832 38.000 -0.214 0.000 1.300 56 I HN 0.429 nan 8.210 nan 0.000 0.463 57 K N 4.242 124.566 120.400 -0.127 0.000 2.159 57 K HA 0.389 4.710 4.320 0.000 0.000 0.266 57 K C 0.013 176.468 176.600 -0.241 0.000 0.975 57 K CA -0.413 55.663 56.287 -0.350 0.000 0.865 57 K CB 1.603 33.778 32.500 -0.543 0.000 1.087 57 K HN 0.473 nan 8.250 nan 0.000 0.446 58 S N 2.465 118.013 115.700 -0.253 0.000 2.455 58 S HA -0.004 4.466 4.470 0.000 0.000 0.278 58 S C 1.241 175.767 174.600 -0.123 0.000 1.216 58 S CA -0.104 58.012 58.200 -0.140 0.000 1.055 58 S CB 0.534 63.672 63.200 -0.104 0.000 0.939 58 S HN 0.766 nan 8.310 nan 0.000 0.494 59 T N 2.345 116.854 114.554 -0.074 0.000 2.867 59 T HA -0.110 4.240 4.350 0.000 0.000 0.268 59 T C 1.460 176.142 174.700 -0.031 0.000 1.057 59 T CA 1.338 63.403 62.100 -0.058 0.000 1.136 59 T CB -0.422 68.422 68.868 -0.041 0.000 0.874 59 T HN 0.668 nan 8.240 nan 0.000 0.466 60 E N 1.761 121.965 120.200 0.007 0.000 2.072 60 E HA -0.087 4.263 4.350 0.000 0.000 0.190 60 E C 2.293 178.923 176.600 0.050 0.000 0.982 60 E CA 1.890 58.323 56.400 0.055 0.000 0.803 60 E CB -0.402 29.392 29.700 0.156 0.000 0.755 60 E HN 0.760 nan 8.360 nan 0.000 0.453 61 T N -4.502 110.064 114.554 0.020 0.000 2.990 61 T HA 0.325 4.675 4.350 0.000 0.000 0.250 61 T C 1.557 176.229 174.700 -0.047 0.000 1.041 61 T CA 0.584 62.675 62.100 -0.014 0.000 1.010 61 T CB 0.492 69.333 68.868 -0.046 0.000 1.003 61 T HN 0.341 nan 8.240 nan 0.000 0.499 62 G N 1.221 109.964 108.800 -0.095 0.000 2.179 62 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 62 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 62 G C -0.051 174.723 174.900 -0.210 0.000 0.977 62 G CA 0.223 45.236 45.100 -0.145 0.000 0.641 62 G HN 0.702 nan 8.290 nan 0.000 0.533 63 Q N -0.706 119.001 119.800 -0.155 0.000 2.394 63 Q HA 0.543 4.883 4.340 0.000 0.000 0.248 63 Q C -0.552 175.302 176.000 -0.243 0.000 0.992 63 Q CA -0.121 55.628 55.803 -0.090 0.000 0.888 63 Q CB 0.602 29.319 28.738 -0.034 0.000 1.257 63 Q HN 0.419 nan 8.270 nan 0.000 0.462 64 Y N 0.571 120.850 120.300 -0.034 0.000 2.360 64 Y HA 0.276 4.826 4.550 0.000 0.000 0.337 64 Y C -0.159 175.706 175.900 -0.057 0.000 1.039 64 Y CA -0.915 57.171 58.100 -0.023 0.000 1.109 64 Y CB 0.956 39.420 38.460 0.006 0.000 1.201 64 Y HN 0.495 nan 8.280 nan 0.000 0.458 65 L N 3.213 124.485 121.223 0.082 0.000 2.453 65 L HA 0.545 4.885 4.340 0.000 0.000 0.272 65 L C -0.186 176.751 176.870 0.113 0.000 1.182 65 L CA 0.449 55.292 54.840 0.005 0.000 0.858 65 L CB -0.135 41.858 42.059 -0.110 0.000 1.120 65 L HN 0.760 nan 8.230 nan 0.000 0.474 66 A N 6.087 128.848 122.820 -0.098 0.000 2.594 66 A HA 0.746 5.066 4.320 0.000 0.000 0.291 66 A C -1.226 176.333 177.584 -0.042 0.000 1.105 66 A CA -0.692 51.247 52.037 -0.162 0.000 0.694 66 A CB 1.454 20.048 19.000 -0.676 0.000 1.291 66 A HN 0.722 nan 8.150 nan 0.000 0.410 67 M N 2.284 121.960 119.600 0.127 0.000 2.197 67 M HA 0.398 4.878 4.480 0.000 0.000 0.301 67 M C -1.189 175.334 176.300 0.372 0.000 0.987 67 M CA -0.596 54.873 55.300 0.282 0.000 0.921 67 M CB 1.312 34.095 32.600 0.305 0.000 1.569 67 M HN 0.964 nan 8.290 nan 0.000 0.431 68 D N 2.174 122.821 120.400 0.412 0.000 2.398 68 D HA 0.148 4.788 4.640 0.000 0.000 0.247 68 D C 1.085 177.538 176.300 0.255 0.000 1.227 68 D CA 0.030 54.225 54.000 0.325 0.000 0.980 68 D CB 0.420 41.313 40.800 0.156 0.000 1.106 68 D HN 0.698 nan 8.370 nan 0.000 0.493 69 T N -3.690 111.010 114.554 0.243 0.000 2.977 69 T HA -0.150 4.201 4.350 0.000 0.000 0.271 69 T C 0.768 175.577 174.700 0.182 0.000 1.105 69 T CA 0.998 63.244 62.100 0.242 0.000 1.116 69 T CB -0.274 68.730 68.868 0.226 0.000 0.878 69 T HN 0.403 nan 8.240 nan 0.000 0.509 70 D N 0.817 121.251 120.400 0.055 0.000 2.349 70 D HA 0.240 4.880 4.640 0.000 0.000 0.214 70 D C 1.571 177.640 176.300 -0.386 0.000 1.063 70 D CA 0.690 54.652 54.000 -0.064 0.000 0.847 70 D CB 0.318 41.085 40.800 -0.055 0.000 0.933 70 D HN 0.618 nan 8.370 nan 0.000 0.513 71 G N 1.076 109.625 108.800 -0.418 0.000 2.141 71 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 71 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 71 G C 0.224 174.944 174.900 -0.300 0.000 0.982 71 G CA -0.293 44.380 45.100 -0.712 0.000 0.662 71 G HN 0.215 nan 8.290 nan 0.000 0.527 72 L N 0.937 122.092 121.223 -0.112 0.000 2.326 72 L HA 0.522 4.862 4.340 0.000 0.000 0.278 72 L C 0.970 177.927 176.870 0.144 0.000 1.092 72 L CA -0.498 54.334 54.840 -0.014 0.000 0.810 72 L CB 1.426 43.476 42.059 -0.014 0.000 1.153 72 L HN -0.054 nan 8.230 nan 0.000 0.439 73 V N 4.596 124.589 119.914 0.132 0.000 2.546 73 V HA 0.348 4.469 4.120 0.000 0.000 0.284 73 V C -0.329 175.911 176.094 0.242 0.000 1.050 73 V CA -0.307 62.098 62.300 0.175 0.000 0.981 73 V CB 1.034 32.909 31.823 0.087 0.000 0.990 73 V HN 0.749 nan 8.190 nan 0.000 0.474 74 Y N 1.584 121.923 120.300 0.066 0.000 2.670 74 Y HA 0.809 5.359 4.550 0.000 0.000 0.334 74 Y C -0.022 175.916 175.900 0.063 0.000 1.185 74 Y CA -1.424 56.704 58.100 0.047 0.000 1.053 74 Y CB 1.419 39.904 38.460 0.041 0.000 1.298 74 Y HN 0.658 nan 8.280 nan 0.000 0.459 75 G N 1.175 110.036 108.800 0.101 0.000 2.329 75 G HA2 0.436 4.396 3.960 0.000 0.000 0.309 75 G HA3 0.436 4.396 3.960 0.000 0.000 0.309 75 G C -0.993 173.977 174.900 0.117 0.000 1.110 75 G CA -0.453 44.657 45.100 0.016 0.000 0.923 75 G HN 0.727 nan 8.290 nan 0.000 0.430 76 S N 1.625 117.334 115.700 0.014 0.000 2.541 76 S HA 0.207 4.677 4.470 0.000 0.000 0.283 76 S C 1.246 175.950 174.600 0.173 0.000 1.196 76 S CA -0.662 57.629 58.200 0.152 0.000 1.062 76 S CB 1.318 64.553 63.200 0.058 0.000 1.009 76 S HN 0.531 nan 8.310 nan 0.000 0.502 77 Q N 1.845 121.742 119.800 0.161 0.000 2.291 77 Q HA 0.023 4.363 4.340 0.000 0.000 0.205 77 Q C 0.919 177.007 176.000 0.146 0.000 0.970 77 Q CA 0.948 56.829 55.803 0.130 0.000 0.876 77 Q CB -0.390 28.402 28.738 0.091 0.000 0.935 77 Q HN 0.887 nan 8.270 nan 0.000 0.455 78 T N -1.902 112.718 114.554 0.110 0.000 2.906 78 T HA 0.553 4.903 4.350 0.000 0.000 0.295 78 T C -2.942 171.648 174.700 -0.182 0.000 1.075 78 T CA -2.280 59.813 62.100 -0.012 0.000 1.005 78 T CB 2.833 71.682 68.868 -0.032 0.000 1.136 78 T HN -0.220 nan 8.240 nan 0.000 0.498 79 P HA 0.384 nan 4.420 nan 0.000 0.292 79 P C -1.207 175.923 177.300 -0.284 0.000 1.326 79 P CA -0.275 62.362 63.100 -0.772 0.000 0.787 79 P CB 0.384 31.192 31.700 -1.487 0.000 0.903 80 N N 0.690 119.352 118.700 -0.063 0.000 3.278 80 N HA 0.189 4.929 4.740 0.000 0.000 0.307 80 N C 0.653 176.185 175.510 0.037 0.000 1.551 80 N CA -0.877 52.173 53.050 -0.000 0.000 0.794 80 N CB 0.302 38.786 38.487 -0.004 0.000 1.770 80 N HN 0.058 nan 8.380 nan 0.000 0.612 81 E N -0.421 119.775 120.200 -0.005 0.000 2.267 81 E HA -0.166 4.184 4.350 0.000 0.000 0.197 81 E C 0.393 176.933 176.600 -0.100 0.000 0.998 81 E CA 1.129 57.493 56.400 -0.059 0.000 0.830 81 E CB -0.144 29.511 29.700 -0.075 0.000 0.751 81 E HN 0.566 nan 8.360 nan 0.000 0.491 82 E N -0.392 119.782 120.200 -0.043 0.000 2.482 82 E HA -0.059 4.291 4.350 0.000 0.000 0.196 82 E C 1.329 177.850 176.600 -0.132 0.000 1.047 82 E CA 0.291 56.664 56.400 -0.045 0.000 0.869 82 E CB 0.183 29.945 29.700 0.103 0.000 0.836 82 E HN 0.319 nan 8.360 nan 0.000 0.520 83 C N 0.622 119.878 119.300 -0.074 0.000 2.799 83 C HA 0.242 4.702 4.460 0.000 0.000 0.267 83 C C 1.038 175.978 174.990 -0.083 0.000 1.257 83 C CA -0.489 58.556 59.018 0.045 0.000 1.702 83 C CB -0.652 27.234 27.740 0.242 0.000 1.934 83 C HN 0.212 nan 8.230 nan 0.000 0.594 84 L N 1.232 122.240 121.223 -0.358 0.000 2.305 84 L HA 0.463 4.804 4.340 0.000 0.000 0.281 84 L C -0.723 175.814 176.870 -0.555 0.000 1.085 84 L CA 0.181 54.753 54.840 -0.446 0.000 0.813 84 L CB 0.549 42.359 42.059 -0.415 0.000 1.157 84 L HN 0.127 nan 8.230 nan 0.000 0.436 85 F N 2.813 122.696 119.950 -0.111 0.000 2.551 85 F HA 0.456 4.983 4.527 0.000 0.000 0.316 85 F C -0.134 175.669 175.800 0.004 0.000 1.089 85 F CA -0.722 57.279 58.000 0.002 0.000 0.915 85 F CB 1.645 40.722 39.000 0.129 0.000 1.186 85 F HN 0.150 nan 8.300 nan 0.000 0.456 86 L N 2.499 123.825 121.223 0.172 0.000 2.295 86 L HA 0.284 4.624 4.340 0.000 0.000 0.288 86 L C 0.169 177.061 176.870 0.037 0.000 1.079 86 L CA -0.190 54.696 54.840 0.077 0.000 0.830 86 L CB 0.569 42.649 42.059 0.036 0.000 1.200 86 L HN 0.656 nan 8.230 nan 0.000 0.438 87 E N 5.236 125.425 120.200 -0.018 0.000 2.152 87 E HA 0.253 4.604 4.350 0.000 0.000 0.285 87 E C -0.717 175.760 176.600 -0.206 0.000 1.043 87 E CA -0.597 55.659 56.400 -0.241 0.000 0.839 87 E CB 0.605 30.276 29.700 -0.048 0.000 1.069 87 E HN 0.432 nan 8.360 nan 0.000 0.399 88 R N 3.153 123.517 120.500 -0.227 0.000 2.837 88 R HA 0.393 4.733 4.340 0.000 0.000 0.271 88 R C -0.743 175.522 176.300 -0.058 0.000 0.993 88 R CA -1.121 54.915 56.100 -0.107 0.000 0.931 88 R CB 1.081 31.385 30.300 0.007 0.000 1.206 88 R HN 0.536 nan 8.270 nan 0.000 0.474 89 L N 1.077 122.288 121.223 -0.021 0.000 2.418 89 L HA 0.350 4.691 4.340 0.000 0.000 0.265 89 L C -0.316 176.615 176.870 0.101 0.000 1.143 89 L CA 0.266 55.122 54.840 0.028 0.000 0.809 89 L CB 0.700 42.764 42.059 0.009 0.000 1.124 89 L HN 0.611 nan 8.230 nan 0.000 0.456 90 E N 2.133 122.425 120.200 0.154 0.000 2.308 90 E HA 0.319 4.669 4.350 0.000 0.000 0.275 90 E C -0.833 175.912 176.600 0.241 0.000 0.890 90 E CA -0.267 56.256 56.400 0.204 0.000 0.754 90 E CB 1.145 30.985 29.700 0.233 0.000 1.207 90 E HN 0.607 nan 8.360 nan 0.000 0.426 91 E N 2.842 123.154 120.200 0.186 0.000 2.539 91 E HA -0.329 4.021 4.350 0.000 0.000 0.253 91 E C -0.626 176.069 176.600 0.158 0.000 1.145 91 E CA 0.775 57.282 56.400 0.178 0.000 0.738 91 E CB -1.661 28.190 29.700 0.253 0.000 1.308 91 E HN 0.817 nan 8.360 nan 0.000 0.409 92 N N -2.078 116.694 118.700 0.120 0.000 2.714 92 N HA -0.282 4.458 4.740 0.000 0.000 0.250 92 N C 0.325 175.904 175.510 0.115 0.000 1.117 92 N CA 1.656 54.759 53.050 0.088 0.000 0.719 92 N CB -0.842 37.680 38.487 0.058 0.000 1.081 92 N HN 0.667 nan 8.380 nan 0.000 0.557 93 H N -2.738 116.311 119.070 -0.034 0.000 2.129 93 H HA 0.249 4.805 4.556 0.000 0.000 0.165 93 H C -0.311 174.884 175.328 -0.221 0.000 0.928 93 H CA 0.218 56.151 56.048 -0.191 0.000 0.904 93 H CB 0.285 29.818 29.762 -0.382 0.000 0.940 93 H HN 0.152 nan 8.280 nan 0.000 0.394 94 Y N 0.870 121.148 120.300 -0.037 0.000 2.408 94 Y HA 0.401 4.951 4.550 0.000 0.000 0.324 94 Y C 0.134 176.029 175.900 -0.008 0.000 1.302 94 Y CA -0.701 57.358 58.100 -0.069 0.000 1.384 94 Y CB 0.493 38.977 38.460 0.040 0.000 1.367 94 Y HN 0.170 nan 8.280 nan 0.000 0.525 95 N N -0.187 118.668 118.700 0.258 0.000 2.399 95 N HA 0.436 5.176 4.740 0.000 0.000 0.295 95 N C -1.029 174.568 175.510 0.145 0.000 1.048 95 N CA -0.626 52.493 53.050 0.114 0.000 0.886 95 N CB 1.510 40.093 38.487 0.159 0.000 1.185 95 N HN 0.624 nan 8.380 nan 0.000 0.487 96 T N -1.407 113.104 114.554 -0.072 0.000 2.908 96 T HA 0.604 4.954 4.350 0.000 0.000 0.290 96 T C -1.155 173.361 174.700 -0.308 0.000 1.034 96 T CA -0.619 61.529 62.100 0.080 0.000 1.010 96 T CB 0.927 69.944 68.868 0.248 0.000 1.068 96 T HN 0.273 nan 8.240 nan 0.000 0.481 97 Y N 0.766 121.222 120.300 0.260 0.000 2.363 97 Y HA 0.560 5.110 4.550 0.000 0.000 0.325 97 Y C -0.183 175.882 175.900 0.275 0.000 0.984 97 Y CA -1.090 57.108 58.100 0.164 0.000 1.248 97 Y CB 1.156 39.526 38.460 -0.151 0.000 1.116 97 Y HN 0.582 nan 8.280 nan 0.000 0.470 98 I N 2.151 122.874 120.570 0.254 0.000 2.392 98 I HA 0.221 4.392 4.170 0.000 0.000 0.295 98 I C 0.413 176.628 176.117 0.163 0.000 0.985 98 I CA -0.778 60.536 61.300 0.024 0.000 1.221 98 I CB 1.629 39.450 38.000 -0.299 0.000 1.366 98 I HN 0.517 nan 8.210 nan 0.000 0.467 99 S N 5.825 121.599 115.700 0.123 0.000 2.546 99 S HA -0.041 4.429 4.470 0.000 0.000 0.290 99 S C 1.215 175.702 174.600 -0.189 0.000 1.262 99 S CA -0.004 58.113 58.200 -0.138 0.000 1.083 99 S CB 0.388 63.649 63.200 0.102 0.000 0.859 99 S HN 0.765 nan 8.310 nan 0.000 0.495 100 K N 4.593 124.808 120.400 -0.308 0.000 2.026 100 K HA -0.144 4.176 4.320 0.000 0.000 0.208 100 K C 2.123 178.574 176.600 -0.248 0.000 1.048 100 K CA 1.614 57.764 56.287 -0.227 0.000 0.929 100 K CB -0.285 32.078 32.500 -0.228 0.000 0.713 100 K HN 0.733 nan 8.250 nan 0.000 0.439 101 K N -0.316 119.890 120.400 -0.322 0.000 2.074 101 K HA -0.170 4.150 4.320 0.000 0.000 0.209 101 K C 0.844 177.067 176.600 -0.629 0.000 1.048 101 K CA 1.551 57.557 56.287 -0.469 0.000 0.926 101 K CB -0.008 32.155 32.500 -0.562 0.000 0.713 101 K HN 0.394 nan 8.250 nan 0.000 0.444 102 H N -1.172 117.759 119.070 -0.233 0.000 2.469 102 H HA 0.240 4.796 4.556 0.000 0.000 0.286 102 H C 1.080 176.182 175.328 -0.377 0.000 1.106 102 H CA 0.363 56.174 56.048 -0.395 0.000 1.055 102 H CB 0.748 30.181 29.762 -0.548 0.000 1.618 102 H HN 0.257 nan 8.280 nan 0.000 0.559 103 A N 1.700 124.401 122.820 -0.199 0.000 1.948 103 A HA -0.222 4.098 4.320 0.000 0.000 0.220 103 A C 2.347 179.828 177.584 -0.171 0.000 1.177 103 A CA 1.802 53.735 52.037 -0.173 0.000 0.636 103 A CB -0.104 18.818 19.000 -0.130 0.000 0.815 103 A HN 0.473 nan 8.150 nan 0.000 0.449 104 E N 0.784 120.879 120.200 -0.175 0.000 2.265 104 E HA -0.200 4.150 4.350 0.000 0.000 0.196 104 E C 1.170 177.675 176.600 -0.159 0.000 0.996 104 E CA 1.566 57.883 56.400 -0.138 0.000 0.832 104 E CB -0.343 29.280 29.700 -0.128 0.000 0.756 104 E HN 0.697 nan 8.360 nan 0.000 0.491 105 K N 0.258 120.484 120.400 -0.291 0.000 2.374 105 K HA 0.100 4.421 4.320 0.000 0.000 0.196 105 K C -0.178 176.324 176.600 -0.164 0.000 1.023 105 K CA 0.121 56.207 56.287 -0.336 0.000 1.103 105 K CB 0.158 32.122 32.500 -0.892 0.000 0.848 105 K HN -0.074 nan 8.250 nan 0.000 0.528 106 N N 0.578 119.174 118.700 -0.174 0.000 2.727 106 N HA -0.156 4.584 4.740 0.000 0.000 0.251 106 N C -1.690 173.756 175.510 -0.106 0.000 1.040 106 N CA 0.718 53.638 53.050 -0.217 0.000 0.712 106 N CB -1.204 37.288 38.487 0.009 0.000 0.912 106 N HN 0.254 nan 8.380 nan 0.000 0.545 107 W N 0.810 121.930 121.300 -0.300 0.000 2.332 107 W HA 0.484 5.144 4.660 0.000 0.000 0.306 107 W C 0.407 176.815 176.519 -0.185 0.000 1.149 107 W CA -0.559 56.694 57.345 -0.154 0.000 1.271 107 W CB -0.307 29.111 29.460 -0.070 0.000 1.243 107 W HN 0.000 nan 8.180 nan 0.000 0.459 108 F N 3.007 123.058 119.950 0.169 0.000 2.497 108 F HA 0.446 4.973 4.527 0.000 0.000 0.331 108 F C 0.200 176.099 175.800 0.165 0.000 1.060 108 F CA -1.476 56.619 58.000 0.158 0.000 0.989 108 F CB 0.666 39.700 39.000 0.057 0.000 1.245 108 F HN -0.065 nan 8.300 nan 0.000 0.486 109 L N 1.583 123.059 121.223 0.423 0.000 2.331 109 L HA 0.758 5.098 4.340 0.000 0.000 0.278 109 L C -0.148 176.949 176.870 0.379 0.000 1.106 109 L CA 0.321 55.309 54.840 0.247 0.000 0.824 109 L CB 0.264 42.296 42.059 -0.044 0.000 1.142 109 L HN 0.643 nan 8.230 nan 0.000 0.443 110 G N 5.065 114.031 108.800 0.276 0.000 2.704 110 G HA2 0.584 4.544 3.960 0.000 0.000 0.293 110 G HA3 0.584 4.544 3.960 0.000 0.000 0.293 110 G C -2.041 172.923 174.900 0.107 0.000 1.421 110 G CA -0.764 44.457 45.100 0.202 0.000 0.870 110 G HN 0.651 nan 8.290 nan 0.000 0.492 111 L N 1.148 122.352 121.223 -0.033 0.000 2.356 111 L HA 0.454 4.795 4.340 0.000 0.000 0.277 111 L C 0.248 177.039 176.870 -0.132 0.000 0.996 111 L CA -0.867 53.925 54.840 -0.080 0.000 0.822 111 L CB 2.234 44.245 42.059 -0.079 0.000 1.256 111 L HN 0.422 nan 8.230 nan 0.000 0.413 112 K N 1.804 122.131 120.400 -0.123 0.000 2.180 112 K HA 0.180 4.500 4.320 0.000 0.000 0.251 112 K C 0.701 177.251 176.600 -0.083 0.000 1.014 112 K CA -0.418 55.809 56.287 -0.101 0.000 0.913 112 K CB 1.042 33.492 32.500 -0.083 0.000 1.008 112 K HN 0.382 nan 8.250 nan 0.000 0.490 113 K N 1.106 121.487 120.400 -0.032 0.000 2.160 113 K HA -0.200 4.120 4.320 0.000 0.000 0.206 113 K C 1.400 178.067 176.600 0.111 0.000 1.047 113 K CA 1.874 58.186 56.287 0.042 0.000 0.930 113 K CB -0.162 32.342 32.500 0.006 0.000 0.720 113 K HN 0.542 nan 8.250 nan 0.000 0.450 114 N N -0.401 118.299 118.700 -0.001 0.000 2.521 114 N HA -0.029 4.711 4.740 0.000 0.000 0.188 114 N C 0.959 176.377 175.510 -0.153 0.000 1.146 114 N CA 1.124 54.166 53.050 -0.014 0.000 0.893 114 N CB 0.323 38.794 38.487 -0.027 0.000 0.975 114 N HN 0.234 nan 8.380 nan 0.000 0.451 115 G N -0.753 107.769 108.800 -0.463 0.000 2.175 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 115 G C -0.045 174.622 174.900 -0.389 0.000 0.982 115 G CA 0.404 44.946 45.100 -0.931 0.000 0.641 115 G HN 0.894 nan 8.290 nan 0.000 0.527 116 S N -0.875 114.693 115.700 -0.220 0.000 2.617 116 S HA 0.678 5.148 4.470 0.000 0.000 0.283 116 S C 0.654 175.194 174.600 -0.099 0.000 1.189 116 S CA -0.282 57.843 58.200 -0.124 0.000 1.036 116 S CB 2.004 65.156 63.200 -0.080 0.000 1.014 116 S HN 0.775 nan 8.310 nan 0.000 0.522 117 C N 2.881 122.146 119.300 -0.059 0.000 2.676 117 C HA 0.322 4.782 4.460 0.000 0.000 0.416 117 C C 1.200 176.167 174.990 -0.037 0.000 1.299 117 C CA -0.434 58.565 59.018 -0.031 0.000 2.048 117 C CB -0.423 27.314 27.740 -0.006 0.000 2.713 117 C HN 0.817 nan 8.230 nan 0.000 0.624 118 K N 1.519 121.903 120.400 -0.027 0.000 2.107 118 K HA 0.348 4.669 4.320 0.000 0.000 0.251 118 K C 0.004 176.561 176.600 -0.071 0.000 1.012 118 K CA -0.281 55.977 56.287 -0.047 0.000 0.920 118 K CB 0.607 33.084 32.500 -0.038 0.000 1.033 118 K HN 0.604 nan 8.250 nan 0.000 0.478 119 R N 0.076 120.502 120.500 -0.123 0.000 2.349 119 R HA 0.098 4.438 4.340 0.000 0.000 0.299 119 R C 1.421 177.520 176.300 -0.334 0.000 1.027 119 R CA -0.206 55.764 56.100 -0.217 0.000 0.958 119 R CB 1.114 31.278 30.300 -0.226 0.000 1.047 119 R HN 0.915 nan 8.270 nan 0.000 0.468 120 G N 4.118 112.603 108.800 -0.525 0.000 2.574 120 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 120 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 120 G C -0.949 173.396 174.900 -0.924 0.000 1.173 120 G CA 0.675 45.316 45.100 -0.766 0.000 0.772 120 G HN 0.492 nan 8.290 nan 0.000 0.585 121 P HA 0.007 nan 4.420 nan 0.000 0.226 121 P C 1.429 178.599 177.300 -0.217 0.000 1.153 121 P CA 0.669 63.519 63.100 -0.417 0.000 0.777 121 P CB 0.185 31.741 31.700 -0.239 0.000 0.794 122 R N -0.269 120.088 120.500 -0.238 0.000 2.359 122 R HA 0.162 4.502 4.340 0.000 0.000 0.231 122 R C 0.732 176.932 176.300 -0.167 0.000 0.913 122 R CA 0.276 56.319 56.100 -0.096 0.000 1.075 122 R CB -1.052 29.214 30.300 -0.057 0.000 1.087 122 R HN 0.272 nan 8.270 nan 0.000 0.515 123 T N -1.289 113.047 114.554 -0.363 0.000 2.895 123 T HA 0.563 4.913 4.350 0.000 0.000 0.283 123 T C -0.157 174.193 174.700 -0.583 0.000 1.014 123 T CA -0.533 61.415 62.100 -0.253 0.000 1.037 123 T CB 2.044 70.931 68.868 0.032 0.000 1.006 123 T HN 0.173 nan 8.240 nan 0.000 0.468 124 H N 0.103 119.182 119.070 0.016 0.000 3.064 124 H HA 0.203 4.759 4.556 0.000 0.000 0.352 124 H C -1.192 174.031 175.328 -0.175 0.000 1.260 124 H CA -0.670 55.404 56.048 0.043 0.000 1.160 124 H CB 0.822 30.635 29.762 0.085 0.000 1.879 124 H HN 0.593 nan 8.280 nan 0.000 0.544 125 Y N 0.449 120.773 120.300 0.040 0.000 2.702 125 Y HA 0.185 4.735 4.550 0.000 0.000 0.336 125 Y C 1.712 177.579 175.900 -0.055 0.000 1.235 125 Y CA 2.497 60.539 58.100 -0.096 0.000 1.492 125 Y CB 0.345 38.857 38.460 0.087 0.000 1.308 125 Y HN 1.060 nan 8.280 nan 0.000 0.589 126 G N 1.629 110.483 108.800 0.089 0.000 2.213 126 G HA2 -0.230 3.731 3.960 0.000 0.000 0.236 126 G HA3 -0.230 3.731 3.960 0.000 0.000 0.236 126 G C 0.063 174.943 174.900 -0.033 0.000 0.991 126 G CA -0.238 44.883 45.100 0.034 0.000 0.629 126 G HN 0.547 nan 8.290 nan 0.000 0.517 127 Q N 0.151 119.900 119.800 -0.085 0.000 2.259 127 Q HA 0.473 4.813 4.340 0.000 0.000 0.249 127 Q C 0.944 176.836 176.000 -0.180 0.000 0.914 127 Q CA -0.713 55.023 55.803 -0.111 0.000 0.904 127 Q CB 0.921 29.593 28.738 -0.109 0.000 1.213 127 Q HN 0.050 nan 8.270 nan 0.000 0.428 128 K N 1.074 121.367 120.400 -0.177 0.000 2.366 128 K HA -0.030 4.290 4.320 0.000 0.000 0.198 128 K C 1.515 177.926 176.600 -0.316 0.000 1.044 128 K CA 0.721 56.859 56.287 -0.249 0.000 0.973 128 K CB -0.111 32.266 32.500 -0.205 0.000 0.767 128 K HN 0.637 nan 8.250 nan 0.000 0.475 129 A N 1.873 124.540 122.820 -0.255 0.000 2.015 129 A HA -0.090 4.230 4.320 0.000 0.000 0.219 129 A C 2.028 179.407 177.584 -0.341 0.000 1.163 129 A CA 1.052 52.925 52.037 -0.273 0.000 0.646 129 A CB -0.644 18.257 19.000 -0.164 0.000 0.806 129 A HN 0.440 nan 8.150 nan 0.000 0.448 130 I N -3.119 117.271 120.570 -0.300 0.000 3.684 130 I HA 0.272 4.442 4.170 0.000 0.000 0.304 130 I C -0.190 175.812 176.117 -0.193 0.000 1.278 130 I CA -0.099 61.085 61.300 -0.194 0.000 1.272 130 I CB -0.088 37.691 38.000 -0.368 0.000 1.029 130 I HN -0.015 nan 8.210 nan 0.000 0.458 131 L N 2.205 123.162 121.223 -0.443 0.000 2.278 131 L HA 0.428 4.768 4.340 0.000 0.000 0.287 131 L C -0.918 175.653 176.870 -0.498 0.000 1.072 131 L CA -0.093 54.476 54.840 -0.452 0.000 0.819 131 L CB 0.356 41.908 42.059 -0.845 0.000 1.176 131 L HN 0.043 nan 8.230 nan 0.000 0.435 132 F N 3.486 123.472 119.950 0.061 0.000 2.561 132 F HA 0.623 5.150 4.527 0.000 0.000 0.321 132 F C -0.106 175.866 175.800 0.288 0.000 1.065 132 F CA -0.672 57.421 58.000 0.155 0.000 0.934 132 F CB 1.930 41.063 39.000 0.222 0.000 1.215 132 F HN 0.183 nan 8.300 nan 0.000 0.471 133 L N 4.034 125.544 121.223 0.479 0.000 2.372 133 L HA 0.453 4.793 4.340 0.000 0.000 0.274 133 L C -2.606 174.470 176.870 0.342 0.000 0.988 133 L CA -2.011 53.046 54.840 0.362 0.000 0.833 133 L CB 2.363 44.649 42.059 0.378 0.000 1.236 133 L HN 0.269 nan 8.230 nan 0.000 0.410 134 P HA 0.326 nan 4.420 nan 0.000 0.287 134 P C -1.172 176.223 177.300 0.159 0.000 1.281 134 P CA -0.118 63.104 63.100 0.204 0.000 0.781 134 P CB 0.927 32.724 31.700 0.161 0.000 0.903 135 L N 5.251 126.576 121.223 0.169 0.000 2.341 135 L HA 0.599 4.939 4.340 0.000 0.000 0.267 135 L C -2.367 174.549 176.870 0.077 0.000 1.009 135 L CA -3.021 51.891 54.840 0.119 0.000 0.819 135 L CB 2.133 44.281 42.059 0.148 0.000 1.323 135 L HN 0.110 nan 8.230 nan 0.000 0.425 136 P HA 0.104 nan 4.420 nan 0.000 0.272 136 P C -0.309 176.990 177.300 -0.001 0.000 1.223 136 P CA -0.339 62.773 63.100 0.020 0.000 0.784 136 P CB 0.876 32.582 31.700 0.009 0.000 0.923 137 V N 0.000 119.906 119.914 -0.013 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 137 V CB 0.000 31.799 31.823 -0.039 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556