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_A 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 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.026 58.000 0.043 0.000 1.383 1 F CB 0.000 39.020 39.000 0.033 0.000 1.145 2 N N 3.273 121.978 118.700 0.009 0.000 2.411 2 N HA 0.429 5.169 4.740 -0.001 0.000 0.259 2 N C -0.476 174.954 175.510 -0.134 0.000 1.103 2 N CA 0.130 53.157 53.050 -0.039 0.000 0.954 2 N CB 1.483 39.981 38.487 0.018 0.000 1.085 2 N HN 0.307 nan 8.380 nan 0.000 0.485 3 L N 3.519 124.625 121.223 -0.195 0.000 2.344 3 L HA 0.548 4.887 4.340 -0.001 0.000 0.272 3 L C -1.921 174.883 176.870 -0.109 0.000 1.035 3 L CA -1.885 52.831 54.840 -0.206 0.000 0.807 3 L CB 1.172 43.059 42.059 -0.287 0.000 1.237 3 L HN 0.240 nan 8.230 nan 0.000 0.442 4 P HA 0.356 nan 4.420 nan 0.000 0.276 4 P C -2.618 174.636 177.300 -0.077 0.000 1.244 4 P CA -1.317 61.744 63.100 -0.066 0.000 0.801 4 P CB -0.147 31.522 31.700 -0.052 0.000 1.006 5 P HA 0.537 nan 4.420 nan 0.000 0.281 5 P C 0.034 177.274 177.300 -0.100 0.000 1.281 5 P CA 0.082 63.137 63.100 -0.075 0.000 0.811 5 P CB 0.477 32.145 31.700 -0.053 0.000 1.154 6 G N 0.271 109.003 108.800 -0.113 0.000 2.525 6 G HA2 0.122 4.082 3.960 -0.001 0.000 0.685 6 G HA3 0.122 4.082 3.960 -0.001 0.000 0.685 6 G C -1.172 173.576 174.900 -0.252 0.000 1.290 6 G CA -0.265 44.750 45.100 -0.143 0.000 0.915 6 G HN 1.022 nan 8.290 nan 0.000 0.548 7 N N -2.849 115.677 118.700 -0.289 0.000 3.278 7 N HA 0.697 5.436 4.740 -0.001 0.000 0.307 7 N C -0.221 175.008 175.510 -0.469 0.000 1.551 7 N CA -0.896 51.889 53.050 -0.442 0.000 0.794 7 N CB 0.667 39.042 38.487 -0.186 0.000 1.770 7 N HN 0.515 nan 8.380 nan 0.000 0.612 8 Y N -0.613 119.711 120.300 0.040 0.000 2.555 8 Y HA 0.430 4.979 4.550 -0.001 0.000 0.259 8 Y C 1.270 177.189 175.900 0.033 0.000 1.179 8 Y CA -0.639 57.488 58.100 0.044 0.000 1.230 8 Y CB 0.144 38.640 38.460 0.060 0.000 1.146 8 Y HN 0.366 nan 8.280 nan 0.000 0.526 9 K N 1.414 121.876 120.400 0.103 0.000 2.044 9 K HA -0.142 4.177 4.320 -0.001 0.000 0.210 9 K C 0.278 176.917 176.600 0.065 0.000 1.049 9 K CA 1.419 57.751 56.287 0.074 0.000 0.927 9 K CB -0.104 32.417 32.500 0.035 0.000 0.713 9 K HN 0.347 nan 8.250 nan 0.000 0.443 10 K N 0.587 121.020 120.400 0.054 0.000 2.295 10 K HA 0.337 4.657 4.320 -0.001 0.000 0.239 10 K C -2.659 173.971 176.600 0.049 0.000 0.991 10 K CA -2.343 53.968 56.287 0.040 0.000 0.845 10 K CB 1.086 33.598 32.500 0.020 0.000 1.197 10 K HN -0.181 nan 8.250 nan 0.000 0.441 11 P HA 0.136 nan 4.420 nan 0.000 0.272 11 P C -0.913 176.402 177.300 0.024 0.000 1.240 11 P CA -0.269 62.845 63.100 0.022 0.000 0.791 11 P CB 0.589 32.287 31.700 -0.004 0.000 0.978 12 K N 0.124 120.539 120.400 0.025 0.000 2.499 12 K HA 0.562 4.881 4.320 -0.001 0.000 0.277 12 K C -0.763 175.857 176.600 0.033 0.000 1.025 12 K CA -0.760 55.549 56.287 0.038 0.000 0.900 12 K CB 1.345 33.886 32.500 0.069 0.000 1.494 12 K HN 0.348 nan 8.250 nan 0.000 0.442 13 L N 1.612 122.880 121.223 0.075 0.000 2.334 13 L HA 0.539 4.878 4.340 -0.001 0.000 0.276 13 L C -0.315 176.699 176.870 0.240 0.000 1.014 13 L CA -0.972 53.948 54.840 0.134 0.000 0.815 13 L CB 1.208 43.346 42.059 0.133 0.000 1.268 13 L HN 0.274 nan 8.230 nan 0.000 0.428 14 L N 3.417 124.795 121.223 0.258 0.000 2.283 14 L HA 0.337 4.677 4.340 -0.001 0.000 0.281 14 L C -0.941 176.236 176.870 0.512 0.000 1.033 14 L CA -0.473 54.533 54.840 0.277 0.000 0.848 14 L CB 0.767 42.784 42.059 -0.069 0.000 1.226 14 L HN 0.478 nan 8.230 nan 0.000 0.429 15 Y N 3.692 124.231 120.300 0.398 0.000 2.327 15 Y HA 0.267 4.817 4.550 -0.001 0.000 0.336 15 Y C -0.092 175.899 175.900 0.152 0.000 1.035 15 Y CA -0.378 57.851 58.100 0.215 0.000 1.165 15 Y CB 1.206 39.728 38.460 0.103 0.000 1.181 15 Y HN 0.554 nan 8.280 nan 0.000 0.494 16 C N 6.218 125.164 119.300 -0.590 0.000 2.273 16 C HA 0.571 5.031 4.460 -0.001 0.000 0.328 16 C C 1.604 176.077 174.990 -0.863 0.000 1.275 16 C CA 0.281 58.854 59.018 -0.741 0.000 1.704 16 C CB -0.782 26.547 27.740 -0.685 0.000 2.326 16 C HN 1.158 nan 8.230 nan 0.000 0.517 17 S N 4.263 119.646 115.700 -0.529 0.000 2.368 17 S HA -0.189 4.280 4.470 -0.001 0.000 0.225 17 S C 1.853 176.297 174.600 -0.260 0.000 1.030 17 S CA 2.178 60.218 58.200 -0.267 0.000 0.999 17 S CB -0.587 62.554 63.200 -0.097 0.000 0.844 17 S HN 0.907 nan 8.310 nan 0.000 0.459 18 N N 1.216 119.739 118.700 -0.295 0.000 2.055 18 N HA -0.110 4.629 4.740 -0.001 0.000 0.200 18 N C 1.505 176.936 175.510 -0.132 0.000 1.037 18 N CA 2.415 55.342 53.050 -0.205 0.000 0.881 18 N CB -0.752 37.600 38.487 -0.225 0.000 1.075 18 N HN 0.431 nan 8.380 nan 0.000 0.470 19 G N -3.066 105.683 108.800 -0.085 0.000 3.192 19 G HA2 0.364 4.324 3.960 -0.001 0.000 0.239 19 G HA3 0.364 4.324 3.960 -0.001 0.000 0.239 19 G C 0.461 175.156 174.900 -0.343 0.000 1.084 19 G CA 0.347 45.440 45.100 -0.010 0.000 0.784 19 G HN 0.717 nan 8.290 nan 0.000 0.540 20 G N 0.329 108.873 108.800 -0.426 0.000 2.326 20 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.286 20 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.286 20 G C -0.271 174.144 174.900 -0.808 0.000 1.096 20 G CA 0.124 44.846 45.100 -0.630 0.000 1.003 20 G HN 0.734 nan 8.290 nan 0.000 0.503 21 H N -1.532 117.145 119.070 -0.654 0.000 2.621 21 H HA 0.717 5.273 4.556 -0.000 0.000 0.360 21 H C -0.240 174.812 175.328 -0.459 0.000 1.163 21 H CA -0.773 55.015 56.048 -0.433 0.000 1.194 21 H CB 1.058 30.704 29.762 -0.192 0.000 1.649 21 H HN 0.151 nan 8.280 nan 0.000 0.532 22 F N 1.278 121.334 119.950 0.177 0.000 2.420 22 F HA 0.192 4.719 4.527 -0.001 0.000 0.342 22 F C -0.020 175.867 175.800 0.146 0.000 1.113 22 F CA -0.979 57.131 58.000 0.184 0.000 1.059 22 F CB 0.761 39.865 39.000 0.173 0.000 1.128 22 F HN 0.268 nan 8.300 nan 0.000 0.475 23 L N 4.625 126.031 121.223 0.305 0.000 2.513 23 L HA 0.162 4.502 4.340 -0.001 0.000 0.272 23 L C 0.054 176.992 176.870 0.114 0.000 1.187 23 L CA 0.468 55.395 54.840 0.143 0.000 0.895 23 L CB -0.034 42.014 42.059 -0.019 0.000 1.147 23 L HN 0.696 nan 8.230 nan 0.000 0.483 24 R N 5.774 126.323 120.500 0.082 0.000 2.480 24 R HA 0.571 4.910 4.340 -0.001 0.000 0.306 24 R C -1.341 174.976 176.300 0.028 0.000 0.958 24 R CA -0.619 55.528 56.100 0.079 0.000 0.861 24 R CB 0.883 31.250 30.300 0.111 0.000 1.171 24 R HN 0.746 nan 8.270 nan 0.000 0.445 25 I N 6.796 127.379 120.570 0.022 0.000 2.337 25 I HA 0.215 4.385 4.170 -0.001 0.000 0.285 25 I C -0.172 175.901 176.117 -0.072 0.000 1.041 25 I CA -0.661 60.627 61.300 -0.021 0.000 1.199 25 I CB 1.204 39.181 38.000 -0.037 0.000 1.370 25 I HN 0.449 nan 8.210 nan 0.000 0.470 26 L N 8.150 129.304 121.223 -0.115 0.000 2.439 26 L HA 0.210 4.550 4.340 -0.001 0.000 0.269 26 L C -1.102 175.631 176.870 -0.229 0.000 1.179 26 L CA -1.379 53.310 54.840 -0.252 0.000 0.828 26 L CB 0.305 42.269 42.059 -0.159 0.000 1.106 26 L HN 0.340 nan 8.230 nan 0.000 0.467 27 P HA -0.199 nan 4.420 nan 0.000 0.218 27 P C 0.662 177.914 177.300 -0.080 0.000 1.146 27 P CA 1.177 64.174 63.100 -0.171 0.000 0.813 27 P CB -0.071 31.538 31.700 -0.151 0.000 0.778 28 D N -1.393 118.960 120.400 -0.077 0.000 2.363 28 D HA 0.036 4.676 4.640 -0.001 0.000 0.226 28 D C 1.433 177.733 176.300 -0.000 0.000 1.020 28 D CA 0.694 54.675 54.000 -0.030 0.000 0.892 28 D CB -0.935 39.849 40.800 -0.028 0.000 0.900 28 D HN 0.264 nan 8.370 nan 0.000 0.531 29 G N -0.738 108.065 108.800 0.004 0.000 2.175 29 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.244 29 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.244 29 G C 0.439 175.380 174.900 0.068 0.000 0.982 29 G CA 0.314 45.451 45.100 0.062 0.000 0.641 29 G HN 0.484 nan 8.290 nan 0.000 0.527 30 T N 0.681 115.247 114.554 0.021 0.000 2.913 30 T HA 0.517 4.867 4.350 -0.001 0.000 0.297 30 T C 0.206 174.911 174.700 0.008 0.000 1.029 30 T CA 0.305 62.416 62.100 0.019 0.000 1.104 30 T CB 2.079 70.943 68.868 -0.006 0.000 0.964 30 T HN 0.581 nan 8.240 nan 0.000 0.532 31 V N 4.424 124.348 119.914 0.017 0.000 2.588 31 V HA 0.614 4.733 4.120 -0.001 0.000 0.304 31 V C -0.510 175.582 176.094 -0.004 0.000 1.042 31 V CA -0.827 61.474 62.300 0.002 0.000 0.877 31 V CB 1.973 33.795 31.823 -0.002 0.000 0.996 31 V HN 1.091 nan 8.190 nan 0.000 0.425 32 D N 2.765 123.162 120.400 -0.006 0.000 3.103 32 D HA 0.632 5.271 4.640 -0.001 0.000 0.337 32 D C -0.262 176.036 176.300 -0.004 0.000 1.356 32 D CA -0.217 53.771 54.000 -0.020 0.000 0.951 32 D CB 1.497 42.281 40.800 -0.027 0.000 1.438 32 D HN 0.765 nan 8.370 nan 0.000 0.562 33 G N -1.576 107.198 108.800 -0.044 0.000 2.571 33 G HA2 0.545 4.505 3.960 -0.001 0.000 0.304 33 G HA3 0.545 4.505 3.960 -0.001 0.000 0.304 33 G C -1.346 173.631 174.900 0.128 0.000 1.314 33 G CA -0.509 44.595 45.100 0.007 0.000 0.975 33 G HN 0.500 nan 8.290 nan 0.000 0.485 34 T N -0.246 114.487 114.554 0.298 0.000 2.909 34 T HA 0.431 4.781 4.350 -0.001 0.000 0.299 34 T C 0.799 175.712 174.700 0.355 0.000 1.073 34 T CA -0.693 61.608 62.100 0.334 0.000 0.999 34 T CB 1.571 70.582 68.868 0.238 0.000 1.098 34 T HN 0.402 nan 8.240 nan 0.000 0.477 35 R N 1.164 121.800 120.500 0.226 0.000 2.280 35 R HA 0.105 4.445 4.340 -0.001 0.000 0.195 35 R C -0.130 176.347 176.300 0.296 0.000 0.935 35 R CA -0.084 56.094 56.100 0.131 0.000 1.033 35 R CB 0.124 30.399 30.300 -0.042 0.000 0.964 35 R HN 0.533 nan 8.270 nan 0.000 0.489 36 D N 1.365 121.918 120.400 0.255 0.000 2.348 36 D HA -0.033 4.607 4.640 -0.001 0.000 0.259 36 D C 0.968 177.365 176.300 0.162 0.000 1.296 36 D CA 0.036 54.147 54.000 0.184 0.000 0.931 36 D CB 0.853 41.720 40.800 0.111 0.000 1.067 36 D HN -0.160 nan 8.370 nan 0.000 0.503 37 R N 2.143 122.724 120.500 0.136 0.000 2.285 37 R HA -0.079 4.260 4.340 -0.001 0.000 0.213 37 R C 1.526 177.738 176.300 -0.147 0.000 1.068 37 R CA 1.370 57.404 56.100 -0.110 0.000 1.004 37 R CB -0.083 30.202 30.300 -0.025 0.000 0.873 37 R HN 0.353 nan 8.270 nan 0.000 0.467 38 S N -1.164 114.503 115.700 -0.056 0.000 2.556 38 S HA 0.032 4.502 4.470 -0.001 0.000 0.216 38 S C 0.292 174.851 174.600 -0.068 0.000 0.970 38 S CA -0.499 57.663 58.200 -0.063 0.000 0.912 38 S CB -0.113 63.069 63.200 -0.031 0.000 0.790 38 S HN 0.259 nan 8.310 nan 0.000 0.504 39 D N 1.853 122.220 120.400 -0.055 0.000 2.455 39 D HA 0.008 4.647 4.640 -0.001 0.000 0.241 39 D C 0.441 176.668 176.300 -0.121 0.000 1.138 39 D CA 0.231 54.204 54.000 -0.044 0.000 0.877 39 D CB 0.857 41.676 40.800 0.033 0.000 1.187 39 D HN 0.232 nan 8.370 nan 0.000 0.451 40 Q N 2.366 122.034 119.800 -0.221 0.000 2.365 40 Q HA -0.032 4.307 4.340 -0.001 0.000 0.203 40 Q C 0.184 175.880 176.000 -0.508 0.000 0.929 40 Q CA 0.471 56.056 55.803 -0.363 0.000 0.948 40 Q CB -0.025 28.470 28.738 -0.405 0.000 1.043 40 Q HN 0.580 nan 8.270 nan 0.000 0.505 41 H N -0.627 118.429 119.070 -0.024 0.000 2.581 41 H HA 0.209 4.765 4.556 -0.001 0.000 0.275 41 H C 1.456 176.771 175.328 -0.022 0.000 1.126 41 H CA -0.090 55.945 56.048 -0.022 0.000 1.097 41 H CB 0.404 30.160 29.762 -0.010 0.000 1.626 41 H HN 0.181 nan 8.280 nan 0.000 0.565 42 I N -2.225 118.359 120.570 0.022 0.000 4.057 42 I HA 0.210 4.380 4.170 -0.001 0.000 0.334 42 I C -0.372 175.730 176.117 -0.025 0.000 1.308 42 I CA -0.323 60.987 61.300 0.017 0.000 1.125 42 I CB 0.328 38.328 38.000 0.001 0.000 1.034 42 I HN -0.104 nan 8.210 nan 0.000 0.401 43 Q N 3.088 122.858 119.800 -0.050 0.000 2.293 43 Q HA 0.611 4.950 4.340 -0.001 0.000 0.263 43 Q C -0.937 175.038 176.000 -0.043 0.000 1.002 43 Q CA 0.586 56.356 55.803 -0.054 0.000 0.910 43 Q CB 1.382 30.080 28.738 -0.067 0.000 1.185 43 Q HN 0.436 nan 8.270 nan 0.000 0.401 44 L N 1.748 122.948 121.223 -0.038 0.000 2.354 44 L HA 0.563 4.902 4.340 -0.001 0.000 0.269 44 L C -0.440 176.411 176.870 -0.032 0.000 1.005 44 L CA -1.265 53.544 54.840 -0.051 0.000 0.819 44 L CB 1.892 43.907 42.059 -0.074 0.000 1.311 44 L HN 0.417 nan 8.230 nan 0.000 0.423 45 Q N 2.289 122.063 119.800 -0.044 0.000 2.368 45 Q HA 0.567 4.907 4.340 -0.001 0.000 0.263 45 Q C -1.553 174.450 176.000 0.005 0.000 1.009 45 Q CA -0.328 55.469 55.803 -0.010 0.000 0.818 45 Q CB 1.476 30.197 28.738 -0.028 0.000 1.239 45 Q HN 0.452 nan 8.270 nan 0.000 0.464 46 L N 2.422 123.684 121.223 0.065 0.000 2.379 46 L HA 0.739 5.079 4.340 -0.001 0.000 0.269 46 L C -0.242 176.589 176.870 -0.066 0.000 1.084 46 L CA 0.138 55.002 54.840 0.040 0.000 0.802 46 L CB 1.800 43.960 42.059 0.169 0.000 1.175 46 L HN 0.869 nan 8.230 nan 0.000 0.448 47 S N 0.575 116.142 115.700 -0.222 0.000 2.541 47 S HA 0.905 5.375 4.470 -0.001 0.000 0.271 47 S C -0.964 173.396 174.600 -0.400 0.000 1.133 47 S CA -0.769 57.261 58.200 -0.283 0.000 0.876 47 S CB 1.607 64.805 63.200 -0.003 0.000 1.105 47 S HN 0.783 nan 8.310 nan 0.000 0.470 48 A N 1.130 123.701 122.820 -0.415 0.000 2.290 48 A HA 0.718 5.038 4.320 -0.001 0.000 0.310 48 A C 0.788 178.378 177.584 0.009 0.000 1.202 48 A CA -0.419 51.485 52.037 -0.223 0.000 0.837 48 A CB 0.896 19.842 19.000 -0.091 0.000 1.139 48 A HN 0.934 nan 8.150 nan 0.000 0.509 49 E N 1.684 121.898 120.200 0.022 0.000 2.021 49 E HA 0.108 4.458 4.350 -0.001 0.000 0.191 49 E C 0.453 177.086 176.600 0.055 0.000 0.971 49 E CA 1.532 57.974 56.400 0.070 0.000 0.825 49 E CB 0.026 29.711 29.700 -0.024 0.000 0.788 49 E HN 0.605 nan 8.360 nan 0.000 0.460 50 S N -0.694 115.031 115.700 0.040 0.000 2.726 50 S HA 0.479 4.949 4.470 -0.001 0.000 0.308 50 S C -0.792 173.873 174.600 0.107 0.000 1.115 50 S CA -0.799 57.441 58.200 0.068 0.000 0.965 50 S CB 1.875 65.107 63.200 0.053 0.000 1.145 50 S HN 0.102 nan 8.310 nan 0.000 0.532 51 V N 2.102 122.107 119.914 0.152 0.000 2.509 51 V HA 0.326 4.445 4.120 -0.001 0.000 0.297 51 V C 1.487 177.727 176.094 0.244 0.000 1.014 51 V CA 1.586 64.013 62.300 0.212 0.000 1.127 51 V CB -0.497 31.494 31.823 0.281 0.000 0.925 51 V HN 1.324 nan 8.190 nan 0.000 0.480 52 G N 3.958 112.848 108.800 0.151 0.000 2.199 52 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.254 52 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.254 52 G C 0.003 174.968 174.900 0.109 0.000 0.982 52 G CA 0.199 45.352 45.100 0.087 0.000 0.632 52 G HN 0.691 nan 8.290 nan 0.000 0.529 53 E N 0.139 120.392 120.200 0.088 0.000 2.166 53 E HA 0.586 4.935 4.350 -0.001 0.000 0.275 53 E C 0.192 176.772 176.600 -0.035 0.000 0.941 53 E CA -0.374 56.039 56.400 0.022 0.000 0.784 53 E CB 2.622 32.300 29.700 -0.036 0.000 1.115 53 E HN 0.793 nan 8.360 nan 0.000 0.399 54 V N 0.036 119.936 119.914 -0.023 0.000 3.141 54 V HA 0.590 4.709 4.120 -0.001 0.000 0.312 54 V C -1.382 174.649 176.094 -0.106 0.000 1.157 54 V CA -0.902 61.356 62.300 -0.069 0.000 1.041 54 V CB 1.214 33.050 31.823 0.022 0.000 1.071 54 V HN 0.548 nan 8.190 nan 0.000 0.441 55 Y N 0.702 121.035 120.300 0.056 0.000 2.429 55 Y HA 0.781 5.330 4.550 -0.001 0.000 0.342 55 Y C -0.029 175.908 175.900 0.062 0.000 1.004 55 Y CA -0.875 57.310 58.100 0.142 0.000 1.075 55 Y CB 2.120 40.701 38.460 0.201 0.000 1.214 55 Y HN 0.557 nan 8.280 nan 0.000 0.455 56 I N 3.563 124.268 120.570 0.225 0.000 2.420 56 I HA 0.324 4.493 4.170 -0.001 0.000 0.282 56 I C -0.702 175.400 176.117 -0.025 0.000 1.019 56 I CA -0.639 60.654 61.300 -0.011 0.000 1.130 56 I CB 1.268 39.124 38.000 -0.240 0.000 1.262 56 I HN 0.415 nan 8.210 nan 0.000 0.454 57 K N 4.515 124.848 120.400 -0.112 0.000 2.221 57 K HA 0.441 4.761 4.320 -0.001 0.000 0.258 57 K C -0.169 176.306 176.600 -0.210 0.000 0.944 57 K CA -0.466 55.643 56.287 -0.296 0.000 0.823 57 K CB 1.859 34.035 32.500 -0.540 0.000 1.113 57 K HN 0.503 nan 8.250 nan 0.000 0.431 58 S N 2.384 117.962 115.700 -0.203 0.000 2.465 58 S HA -0.013 4.457 4.470 -0.001 0.000 0.280 58 S C 1.214 175.749 174.600 -0.109 0.000 1.232 58 S CA 0.080 58.211 58.200 -0.114 0.000 1.066 58 S CB 0.535 63.694 63.200 -0.069 0.000 0.929 58 S HN 0.755 nan 8.310 nan 0.000 0.494 59 T N 2.143 116.651 114.554 -0.076 0.000 2.904 59 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 59 T C 1.448 176.120 174.700 -0.048 0.000 1.059 59 T CA 1.171 63.230 62.100 -0.068 0.000 1.137 59 T CB -0.368 68.467 68.868 -0.056 0.000 0.879 59 T HN 0.650 nan 8.240 nan 0.000 0.467 60 E N 1.892 122.078 120.200 -0.024 0.000 2.072 60 E HA -0.076 4.273 4.350 -0.001 0.000 0.190 60 E C 2.260 178.877 176.600 0.029 0.000 0.982 60 E CA 1.860 58.261 56.400 0.001 0.000 0.803 60 E CB -0.423 29.287 29.700 0.017 0.000 0.755 60 E HN 0.762 nan 8.360 nan 0.000 0.453 61 T N -4.802 109.769 114.554 0.028 0.000 2.971 61 T HA 0.330 4.679 4.350 -0.001 0.000 0.252 61 T C 1.534 176.210 174.700 -0.040 0.000 1.022 61 T CA 0.626 62.732 62.100 0.010 0.000 0.980 61 T CB 0.460 69.338 68.868 0.016 0.000 1.044 61 T HN 0.308 nan 8.240 nan 0.000 0.501 62 G N 1.459 110.204 108.800 -0.092 0.000 2.179 62 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 62 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 62 G C -0.092 174.659 174.900 -0.249 0.000 0.977 62 G CA 0.210 45.210 45.100 -0.166 0.000 0.641 62 G HN 0.721 nan 8.290 nan 0.000 0.533 63 Q N -0.548 119.156 119.800 -0.161 0.000 2.352 63 Q HA 0.507 4.847 4.340 -0.001 0.000 0.260 63 Q C -0.486 175.387 176.000 -0.213 0.000 0.976 63 Q CA -0.131 55.609 55.803 -0.105 0.000 0.881 63 Q CB 0.643 29.366 28.738 -0.025 0.000 1.235 63 Q HN 0.443 nan 8.270 nan 0.000 0.419 64 Y N 0.960 121.247 120.300 -0.022 0.000 2.323 64 Y HA 0.223 4.772 4.550 -0.001 0.000 0.331 64 Y C 0.013 175.882 175.900 -0.052 0.000 1.092 64 Y CA -0.839 57.256 58.100 -0.009 0.000 1.150 64 Y CB 0.772 39.252 38.460 0.033 0.000 1.200 64 Y HN 0.510 nan 8.280 nan 0.000 0.472 65 L N 3.513 124.797 121.223 0.102 0.000 2.453 65 L HA 0.552 4.891 4.340 -0.001 0.000 0.272 65 L C -0.203 176.740 176.870 0.123 0.000 1.182 65 L CA 0.387 55.232 54.840 0.008 0.000 0.858 65 L CB -0.217 41.770 42.059 -0.120 0.000 1.120 65 L HN 0.744 nan 8.230 nan 0.000 0.474 66 A N 6.070 128.832 122.820 -0.097 0.000 2.594 66 A HA 0.744 5.064 4.320 -0.001 0.000 0.291 66 A C -1.268 176.297 177.584 -0.032 0.000 1.105 66 A CA -0.692 51.257 52.037 -0.147 0.000 0.694 66 A CB 1.421 20.033 19.000 -0.646 0.000 1.291 66 A HN 0.748 nan 8.150 nan 0.000 0.410 67 M N 2.257 121.950 119.600 0.155 0.000 2.204 67 M HA 0.402 4.882 4.480 -0.001 0.000 0.293 67 M C -1.097 175.449 176.300 0.410 0.000 0.994 67 M CA -0.602 54.885 55.300 0.311 0.000 0.925 67 M CB 1.297 34.089 32.600 0.320 0.000 1.577 67 M HN 0.983 nan 8.290 nan 0.000 0.439 68 D N 2.077 122.742 120.400 0.442 0.000 2.414 68 D HA 0.047 4.686 4.640 -0.001 0.000 0.251 68 D C 0.801 177.262 176.300 0.269 0.000 1.252 68 D CA -0.121 54.069 54.000 0.317 0.000 0.999 68 D CB 0.401 41.256 40.800 0.092 0.000 1.093 68 D HN 0.590 nan 8.370 nan 0.000 0.515 69 T N -1.597 113.095 114.554 0.230 0.000 2.849 69 T HA -0.152 4.198 4.350 -0.001 0.000 0.270 69 T C 0.652 175.473 174.700 0.202 0.000 1.066 69 T CA 1.356 63.605 62.100 0.248 0.000 1.130 69 T CB -0.452 68.519 68.868 0.172 0.000 0.864 69 T HN 0.347 nan 8.240 nan 0.000 0.481 70 D N -0.384 120.077 120.400 0.102 0.000 2.342 70 D HA 0.276 4.916 4.640 -0.001 0.000 0.221 70 D C 1.427 177.613 176.300 -0.190 0.000 1.101 70 D CA 0.695 54.706 54.000 0.017 0.000 0.837 70 D CB 0.102 40.896 40.800 -0.009 0.000 0.938 70 D HN 0.549 nan 8.370 nan 0.000 0.508 71 G N 0.884 109.552 108.800 -0.220 0.000 2.159 71 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.256 71 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.256 71 G C 0.280 175.046 174.900 -0.224 0.000 0.977 71 G CA -0.210 44.563 45.100 -0.545 0.000 0.652 71 G HN 0.331 nan 8.290 nan 0.000 0.531 72 L N 1.079 122.267 121.223 -0.058 0.000 2.305 72 L HA 0.498 4.837 4.340 -0.001 0.000 0.281 72 L C 0.906 177.872 176.870 0.159 0.000 1.085 72 L CA -0.951 53.900 54.840 0.018 0.000 0.813 72 L CB 1.539 43.608 42.059 0.018 0.000 1.157 72 L HN -0.060 nan 8.230 nan 0.000 0.436 73 V N 4.166 124.160 119.914 0.133 0.000 2.583 73 V HA 0.220 4.340 4.120 -0.001 0.000 0.287 73 V C -0.365 175.866 176.094 0.228 0.000 1.051 73 V CA -0.136 62.265 62.300 0.169 0.000 1.010 73 V CB 0.674 32.547 31.823 0.084 0.000 0.988 73 V HN 0.655 nan 8.190 nan 0.000 0.478 74 Y N 1.881 122.226 120.300 0.076 0.000 2.655 74 Y HA 0.841 5.391 4.550 -0.001 0.000 0.336 74 Y C 0.001 175.945 175.900 0.075 0.000 1.154 74 Y CA -1.440 56.694 58.100 0.057 0.000 1.055 74 Y CB 1.525 40.015 38.460 0.050 0.000 1.295 74 Y HN 0.642 nan 8.280 nan 0.000 0.465 75 G N 1.051 109.900 108.800 0.082 0.000 2.347 75 G HA2 0.448 4.408 3.960 -0.001 0.000 0.314 75 G HA3 0.448 4.408 3.960 -0.001 0.000 0.314 75 G C -1.184 173.787 174.900 0.119 0.000 1.126 75 G CA -0.571 44.530 45.100 0.001 0.000 0.929 75 G HN 0.711 nan 8.290 nan 0.000 0.441 76 S N 1.448 117.171 115.700 0.037 0.000 2.489 76 S HA 0.240 4.709 4.470 -0.001 0.000 0.291 76 S C 1.188 175.914 174.600 0.210 0.000 1.151 76 S CA -0.694 57.628 58.200 0.204 0.000 1.082 76 S CB 1.351 64.657 63.200 0.177 0.000 1.019 76 S HN 0.539 nan 8.310 nan 0.000 0.492 77 Q N 1.896 121.806 119.800 0.183 0.000 2.230 77 Q HA 0.031 4.371 4.340 -0.001 0.000 0.202 77 Q C 0.895 177.012 176.000 0.195 0.000 0.963 77 Q CA 0.938 56.834 55.803 0.153 0.000 0.866 77 Q CB -0.452 28.346 28.738 0.100 0.000 0.931 77 Q HN 0.868 nan 8.270 nan 0.000 0.452 78 T N -1.083 113.565 114.554 0.158 0.000 2.893 78 T HA 0.545 4.895 4.350 -0.001 0.000 0.291 78 T C -2.879 171.758 174.700 -0.105 0.000 1.028 78 T CA -2.310 59.825 62.100 0.059 0.000 0.995 78 T CB 2.666 71.546 68.868 0.020 0.000 1.051 78 T HN -0.195 nan 8.240 nan 0.000 0.470 79 P HA 0.359 nan 4.420 nan 0.000 0.280 79 P C -1.092 176.093 177.300 -0.191 0.000 1.244 79 P CA -0.250 62.488 63.100 -0.603 0.000 0.784 79 P CB 0.562 31.658 31.700 -1.006 0.000 0.913 80 N N -0.067 118.595 118.700 -0.063 0.000 3.204 80 N HA 0.114 4.854 4.740 -0.001 0.000 0.285 80 N C 0.820 176.327 175.510 -0.005 0.000 1.536 80 N CA -0.902 52.142 53.050 -0.011 0.000 0.832 80 N CB 0.243 38.741 38.487 0.019 0.000 1.645 80 N HN 0.361 nan 8.380 nan 0.000 0.586 81 E N -0.555 119.628 120.200 -0.027 0.000 2.267 81 E HA -0.228 4.122 4.350 -0.001 0.000 0.197 81 E C 0.214 176.743 176.600 -0.118 0.000 0.998 81 E CA 1.315 57.669 56.400 -0.078 0.000 0.830 81 E CB -0.272 29.377 29.700 -0.085 0.000 0.751 81 E HN 0.702 nan 8.360 nan 0.000 0.491 82 E N -0.385 119.783 120.200 -0.055 0.000 2.502 82 E HA -0.007 4.342 4.350 -0.001 0.000 0.194 82 E C 1.218 177.721 176.600 -0.161 0.000 1.062 82 E CA 0.307 56.673 56.400 -0.056 0.000 0.867 82 E CB 0.168 29.947 29.700 0.132 0.000 0.888 82 E HN 0.368 nan 8.360 nan 0.000 0.510 83 C N 0.588 119.815 119.300 -0.121 0.000 2.799 83 C HA 0.221 4.680 4.460 -0.001 0.000 0.267 83 C C 0.970 175.862 174.990 -0.163 0.000 1.257 83 C CA -0.451 58.554 59.018 -0.021 0.000 1.702 83 C CB -0.575 27.263 27.740 0.163 0.000 1.934 83 C HN 0.249 nan 8.230 nan 0.000 0.594 84 L N 0.973 121.947 121.223 -0.415 0.000 2.326 84 L HA 0.462 4.802 4.340 -0.001 0.000 0.278 84 L C -0.677 175.865 176.870 -0.547 0.000 1.092 84 L CA 0.191 54.750 54.840 -0.468 0.000 0.810 84 L CB 0.575 42.376 42.059 -0.430 0.000 1.153 84 L HN 0.116 nan 8.230 nan 0.000 0.439 85 F N 2.405 122.294 119.950 -0.102 0.000 2.576 85 F HA 0.478 5.005 4.527 -0.000 0.000 0.313 85 F C -0.297 175.528 175.800 0.042 0.000 1.078 85 F CA -0.706 57.308 58.000 0.023 0.000 0.921 85 F CB 1.676 40.763 39.000 0.145 0.000 1.232 85 F HN 0.134 nan 8.300 nan 0.000 0.459 86 L N 2.227 123.581 121.223 0.218 0.000 2.268 86 L HA 0.346 4.685 4.340 -0.001 0.000 0.289 86 L C 0.051 176.979 176.870 0.097 0.000 1.064 86 L CA -0.304 54.613 54.840 0.129 0.000 0.824 86 L CB 0.742 42.847 42.059 0.078 0.000 1.202 86 L HN 0.631 nan 8.230 nan 0.000 0.433 87 E N 5.244 125.473 120.200 0.049 0.000 2.180 87 E HA 0.281 4.630 4.350 -0.001 0.000 0.283 87 E C -0.749 175.762 176.600 -0.148 0.000 1.061 87 E CA -0.569 55.722 56.400 -0.181 0.000 0.861 87 E CB 0.623 30.325 29.700 0.003 0.000 1.056 87 E HN 0.448 nan 8.360 nan 0.000 0.407 88 R N 3.226 123.619 120.500 -0.178 0.000 2.808 88 R HA 0.365 4.704 4.340 -0.001 0.000 0.272 88 R C -0.776 175.500 176.300 -0.040 0.000 0.995 88 R CA -1.138 54.917 56.100 -0.074 0.000 0.917 88 R CB 1.064 31.387 30.300 0.039 0.000 1.217 88 R HN 0.541 nan 8.270 nan 0.000 0.471 89 L N 1.249 122.466 121.223 -0.011 0.000 2.417 89 L HA 0.288 4.628 4.340 -0.001 0.000 0.268 89 L C -0.259 176.673 176.870 0.103 0.000 1.158 89 L CA 0.387 55.245 54.840 0.030 0.000 0.819 89 L CB 0.581 42.647 42.059 0.011 0.000 1.112 89 L HN 0.626 nan 8.230 nan 0.000 0.458 90 E N 2.456 122.749 120.200 0.155 0.000 2.308 90 E HA 0.312 4.662 4.350 -0.001 0.000 0.275 90 E C -0.699 176.050 176.600 0.248 0.000 0.890 90 E CA -0.284 56.239 56.400 0.204 0.000 0.754 90 E CB 1.189 31.024 29.700 0.224 0.000 1.207 90 E HN 0.610 nan 8.360 nan 0.000 0.426 91 E N 2.794 123.110 120.200 0.194 0.000 2.539 91 E HA -0.326 4.023 4.350 -0.001 0.000 0.253 91 E C -0.688 176.014 176.600 0.170 0.000 1.145 91 E CA 0.824 57.340 56.400 0.194 0.000 0.738 91 E CB -1.612 28.256 29.700 0.279 0.000 1.308 91 E HN 0.815 nan 8.360 nan 0.000 0.409 92 N N -2.007 116.769 118.700 0.127 0.000 2.725 92 N HA -0.280 4.459 4.740 -0.001 0.000 0.249 92 N C 0.282 175.866 175.510 0.123 0.000 1.103 92 N CA 1.585 54.690 53.050 0.091 0.000 0.707 92 N CB -0.863 37.660 38.487 0.059 0.000 1.043 92 N HN 0.656 nan 8.380 nan 0.000 0.553 93 H N -2.981 116.070 119.070 -0.032 0.000 2.359 93 H HA 0.224 4.779 4.556 -0.001 0.000 0.166 93 H C -0.408 174.794 175.328 -0.209 0.000 0.898 93 H CA 0.176 56.115 56.048 -0.181 0.000 0.819 93 H CB 0.239 29.782 29.762 -0.365 0.000 0.888 93 H HN 0.161 nan 8.280 nan 0.000 0.441 94 Y N 0.910 121.199 120.300 -0.019 0.000 2.408 94 Y HA 0.422 4.972 4.550 -0.001 0.000 0.324 94 Y C 0.127 176.023 175.900 -0.008 0.000 1.302 94 Y CA -0.681 57.385 58.100 -0.057 0.000 1.384 94 Y CB 0.541 39.027 38.460 0.044 0.000 1.367 94 Y HN 0.161 nan 8.280 nan 0.000 0.525 95 N N -0.185 118.663 118.700 0.248 0.000 2.399 95 N HA 0.415 5.154 4.740 -0.001 0.000 0.295 95 N C -1.023 174.559 175.510 0.119 0.000 1.048 95 N CA -0.650 52.460 53.050 0.099 0.000 0.886 95 N CB 1.519 40.079 38.487 0.121 0.000 1.185 95 N HN 0.617 nan 8.380 nan 0.000 0.487 96 T N -1.292 113.215 114.554 -0.078 0.000 2.908 96 T HA 0.603 4.952 4.350 -0.001 0.000 0.290 96 T C -1.120 173.419 174.700 -0.269 0.000 1.034 96 T CA -0.601 61.540 62.100 0.068 0.000 1.010 96 T CB 0.830 69.839 68.868 0.236 0.000 1.068 96 T HN 0.278 nan 8.240 nan 0.000 0.481 97 Y N 1.075 121.558 120.300 0.305 0.000 2.363 97 Y HA 0.546 5.095 4.550 -0.001 0.000 0.325 97 Y C -0.093 176.002 175.900 0.325 0.000 0.984 97 Y CA -1.107 57.119 58.100 0.210 0.000 1.248 97 Y CB 1.156 39.558 38.460 -0.096 0.000 1.116 97 Y HN 0.583 nan 8.280 nan 0.000 0.470 98 I N 2.343 123.091 120.570 0.296 0.000 2.353 98 I HA 0.193 4.363 4.170 -0.001 0.000 0.293 98 I C 0.420 176.641 176.117 0.174 0.000 0.992 98 I CA -0.716 60.611 61.300 0.044 0.000 1.268 98 I CB 1.539 39.381 38.000 -0.262 0.000 1.387 98 I HN 0.532 nan 8.210 nan 0.000 0.478 99 S N 6.179 121.955 115.700 0.127 0.000 2.546 99 S HA -0.030 4.439 4.470 -0.001 0.000 0.290 99 S C 1.217 175.710 174.600 -0.179 0.000 1.262 99 S CA -0.057 58.069 58.200 -0.123 0.000 1.083 99 S CB 0.387 63.650 63.200 0.105 0.000 0.859 99 S HN 0.764 nan 8.310 nan 0.000 0.495 100 K N 4.151 124.375 120.400 -0.294 0.000 2.026 100 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 100 K C 2.017 178.467 176.600 -0.251 0.000 1.048 100 K CA 1.705 57.859 56.287 -0.222 0.000 0.929 100 K CB -0.267 32.100 32.500 -0.221 0.000 0.713 100 K HN 0.643 nan 8.250 nan 0.000 0.439 101 K N 0.089 120.295 120.400 -0.324 0.000 2.152 101 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 101 K C 0.836 177.031 176.600 -0.675 0.000 1.048 101 K CA 1.543 57.549 56.287 -0.468 0.000 0.933 101 K CB 0.029 32.222 32.500 -0.512 0.000 0.721 101 K HN 0.368 nan 8.250 nan 0.000 0.447 102 H N -1.210 117.703 119.070 -0.262 0.000 2.475 102 H HA 0.339 4.895 4.556 -0.001 0.000 0.276 102 H C 1.032 176.127 175.328 -0.388 0.000 1.126 102 H CA 0.412 56.201 56.048 -0.433 0.000 1.023 102 H CB 0.715 30.098 29.762 -0.633 0.000 1.669 102 H HN 0.267 nan 8.280 nan 0.000 0.573 103 A N 1.695 124.393 122.820 -0.203 0.000 1.948 103 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 103 A C 2.359 179.848 177.584 -0.157 0.000 1.177 103 A CA 1.777 53.713 52.037 -0.168 0.000 0.636 103 A CB -0.115 18.809 19.000 -0.128 0.000 0.815 103 A HN 0.471 nan 8.150 nan 0.000 0.449 104 E N 0.726 120.827 120.200 -0.165 0.000 2.267 104 E HA -0.214 4.136 4.350 -0.001 0.000 0.197 104 E C 1.203 177.730 176.600 -0.122 0.000 0.998 104 E CA 1.636 57.963 56.400 -0.122 0.000 0.830 104 E CB -0.349 29.279 29.700 -0.120 0.000 0.751 104 E HN 0.669 nan 8.360 nan 0.000 0.491 105 K N 0.180 120.442 120.400 -0.230 0.000 2.374 105 K HA 0.087 4.407 4.320 -0.001 0.000 0.196 105 K C -0.232 176.341 176.600 -0.045 0.000 1.023 105 K CA 0.078 56.236 56.287 -0.216 0.000 1.103 105 K CB 0.184 32.328 32.500 -0.592 0.000 0.848 105 K HN -0.039 nan 8.250 nan 0.000 0.528 106 N N 0.510 119.152 118.700 -0.098 0.000 2.738 106 N HA -0.158 4.581 4.740 -0.001 0.000 0.249 106 N C -1.632 173.851 175.510 -0.045 0.000 1.047 106 N CA 0.757 53.713 53.050 -0.157 0.000 0.707 106 N CB -1.228 37.295 38.487 0.059 0.000 0.937 106 N HN 0.234 nan 8.380 nan 0.000 0.545 107 W N 0.673 121.825 121.300 -0.248 0.000 2.332 107 W HA 0.501 5.161 4.660 -0.001 0.000 0.306 107 W C 0.552 176.980 176.519 -0.150 0.000 1.149 107 W CA -0.508 56.768 57.345 -0.116 0.000 1.271 107 W CB -0.286 29.146 29.460 -0.047 0.000 1.243 107 W HN -0.011 nan 8.180 nan 0.000 0.459 108 F N 2.662 122.725 119.950 0.189 0.000 2.557 108 F HA 0.476 5.003 4.527 -0.000 0.000 0.336 108 F C 0.130 176.038 175.800 0.179 0.000 1.058 108 F CA -1.471 56.634 58.000 0.175 0.000 0.988 108 F CB 0.686 39.722 39.000 0.062 0.000 1.275 108 F HN -0.067 nan 8.300 nan 0.000 0.488 109 L N 1.347 122.836 121.223 0.443 0.000 2.331 109 L HA 0.770 5.109 4.340 -0.001 0.000 0.278 109 L C -0.194 176.898 176.870 0.371 0.000 1.106 109 L CA 0.300 55.297 54.840 0.262 0.000 0.824 109 L CB 0.399 42.443 42.059 -0.025 0.000 1.142 109 L HN 0.627 nan 8.230 nan 0.000 0.443 110 G N 5.174 114.132 108.800 0.263 0.000 2.732 110 G HA2 0.540 4.500 3.960 -0.001 0.000 0.296 110 G HA3 0.540 4.500 3.960 -0.001 0.000 0.296 110 G C -2.021 172.931 174.900 0.088 0.000 1.448 110 G CA -0.770 44.444 45.100 0.190 0.000 0.911 110 G HN 0.659 nan 8.290 nan 0.000 0.528 111 L N 1.278 122.490 121.223 -0.019 0.000 2.346 111 L HA 0.506 4.846 4.340 -0.001 0.000 0.276 111 L C 0.477 177.258 176.870 -0.149 0.000 1.006 111 L CA -0.943 53.845 54.840 -0.087 0.000 0.817 111 L CB 2.210 44.213 42.059 -0.094 0.000 1.272 111 L HN 0.404 nan 8.230 nan 0.000 0.421 112 K N 1.499 121.812 120.400 -0.145 0.000 2.118 112 K HA 0.208 4.527 4.320 -0.001 0.000 0.240 112 K C 0.682 177.212 176.600 -0.118 0.000 1.035 112 K CA -0.518 55.696 56.287 -0.123 0.000 0.899 112 K CB 0.897 33.336 32.500 -0.101 0.000 1.085 112 K HN 0.422 nan 8.250 nan 0.000 0.498 113 K N 0.872 121.234 120.400 -0.065 0.000 2.209 113 K HA -0.154 4.166 4.320 -0.001 0.000 0.204 113 K C 1.172 177.807 176.600 0.058 0.000 1.048 113 K CA 1.570 57.858 56.287 0.001 0.000 0.940 113 K CB -0.204 32.290 32.500 -0.010 0.000 0.729 113 K HN 0.498 nan 8.250 nan 0.000 0.451 114 N N -0.166 118.515 118.700 -0.032 0.000 2.398 114 N HA 0.019 4.759 4.740 -0.001 0.000 0.188 114 N C 0.889 176.302 175.510 -0.161 0.000 1.122 114 N CA 0.759 53.792 53.050 -0.029 0.000 0.866 114 N CB 0.529 38.998 38.487 -0.030 0.000 0.970 114 N HN 0.211 nan 8.380 nan 0.000 0.462 115 G N -1.474 107.045 108.800 -0.469 0.000 2.157 115 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.248 115 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.248 115 G C -0.187 174.490 174.900 -0.372 0.000 0.979 115 G CA 0.274 44.854 45.100 -0.867 0.000 0.650 115 G HN 0.444 nan 8.290 nan 0.000 0.529 116 S N -0.364 115.203 115.700 -0.222 0.000 2.554 116 S HA 0.541 5.010 4.470 -0.001 0.000 0.278 116 S C 0.935 175.469 174.600 -0.109 0.000 1.242 116 S CA -0.271 57.852 58.200 -0.129 0.000 1.051 116 S CB 1.211 64.358 63.200 -0.089 0.000 0.986 116 S HN 0.543 nan 8.310 nan 0.000 0.502 117 C N 3.152 122.410 119.300 -0.070 0.000 2.689 117 C HA 0.251 4.711 4.460 -0.001 0.000 0.409 117 C C 1.036 175.994 174.990 -0.054 0.000 1.293 117 C CA -0.392 58.601 59.018 -0.043 0.000 2.136 117 C CB -0.410 27.320 27.740 -0.017 0.000 2.719 117 C HN 0.747 nan 8.230 nan 0.000 0.644 118 K N 0.877 121.247 120.400 -0.050 0.000 2.087 118 K HA 0.401 4.720 4.320 -0.001 0.000 0.255 118 K C 0.112 176.649 176.600 -0.104 0.000 0.988 118 K CA -0.429 55.810 56.287 -0.081 0.000 0.915 118 K CB 0.751 33.198 32.500 -0.089 0.000 1.043 118 K HN 0.570 nan 8.250 nan 0.000 0.457 119 R N 0.326 120.731 120.500 -0.159 0.000 2.441 119 R HA 0.073 4.412 4.340 -0.001 0.000 0.284 119 R C 1.287 177.353 176.300 -0.391 0.000 1.070 119 R CA 0.262 56.213 56.100 -0.247 0.000 1.047 119 R CB 0.802 30.952 30.300 -0.250 0.000 1.016 119 R HN 0.895 nan 8.270 nan 0.000 0.477 120 G N 4.469 112.904 108.800 -0.608 0.000 2.649 120 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.220 120 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.220 120 G C -1.050 173.205 174.900 -1.075 0.000 1.189 120 G CA 0.645 45.171 45.100 -0.956 0.000 0.777 120 G HN 0.592 nan 8.290 nan 0.000 0.602 121 P HA -0.018 nan 4.420 nan 0.000 0.222 121 P C 1.648 178.796 177.300 -0.253 0.000 1.147 121 P CA 0.717 63.545 63.100 -0.454 0.000 0.790 121 P CB 0.064 31.631 31.700 -0.221 0.000 0.780 122 R N -0.371 119.937 120.500 -0.319 0.000 2.299 122 R HA 0.077 4.417 4.340 -0.001 0.000 0.197 122 R C 0.974 176.946 176.300 -0.546 0.000 0.971 122 R CA 0.591 56.530 56.100 -0.269 0.000 1.030 122 R CB -1.140 29.062 30.300 -0.164 0.000 0.932 122 R HN 0.315 nan 8.270 nan 0.000 0.477 123 T N -0.284 113.956 114.554 -0.524 0.000 2.909 123 T HA 0.389 4.738 4.350 -0.001 0.000 0.286 123 T C -0.078 174.262 174.700 -0.600 0.000 1.002 123 T CA -0.450 61.404 62.100 -0.411 0.000 1.074 123 T CB 1.539 70.407 68.868 0.001 0.000 0.984 123 T HN 0.165 nan 8.240 nan 0.000 0.495 124 H N 0.342 119.430 119.070 0.031 0.000 3.046 124 H HA 0.212 4.768 4.556 -0.001 0.000 0.361 124 H C -1.184 174.067 175.328 -0.129 0.000 1.235 124 H CA -0.700 55.389 56.048 0.069 0.000 1.146 124 H CB 0.626 30.440 29.762 0.086 0.000 1.859 124 H HN 0.613 nan 8.280 nan 0.000 0.548 125 Y N 0.597 120.975 120.300 0.130 0.000 2.712 125 Y HA 0.231 4.781 4.550 -0.001 0.000 0.333 125 Y C 1.672 177.560 175.900 -0.020 0.000 1.225 125 Y CA 2.451 60.534 58.100 -0.029 0.000 1.499 125 Y CB 0.376 38.915 38.460 0.133 0.000 1.288 125 Y HN 1.054 nan 8.280 nan 0.000 0.575 126 G N 1.889 110.751 108.800 0.105 0.000 2.238 126 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.217 126 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.217 126 G C 0.080 174.966 174.900 -0.024 0.000 0.996 126 G CA -0.311 44.817 45.100 0.047 0.000 0.632 126 G HN 0.539 nan 8.290 nan 0.000 0.503 127 Q N 0.194 119.951 119.800 -0.071 0.000 2.312 127 Q HA 0.561 4.901 4.340 -0.001 0.000 0.236 127 Q C 1.007 176.898 176.000 -0.183 0.000 0.965 127 Q CA -0.313 55.427 55.803 -0.105 0.000 0.894 127 Q CB 1.007 29.679 28.738 -0.110 0.000 1.225 127 Q HN 0.254 nan 8.270 nan 0.000 0.478 128 K N 0.536 120.827 120.400 -0.183 0.000 2.243 128 K HA -0.023 4.297 4.320 -0.001 0.000 0.201 128 K C 1.780 178.186 176.600 -0.322 0.000 1.051 128 K CA 0.828 56.962 56.287 -0.256 0.000 0.970 128 K CB 0.028 32.407 32.500 -0.202 0.000 0.755 128 K HN 0.654 nan 8.250 nan 0.000 0.465 129 A N 2.094 124.757 122.820 -0.262 0.000 2.024 129 A HA -0.139 4.181 4.320 -0.001 0.000 0.220 129 A C 2.046 179.421 177.584 -0.350 0.000 1.164 129 A CA 1.261 53.130 52.037 -0.280 0.000 0.643 129 A CB -0.734 18.159 19.000 -0.180 0.000 0.806 129 A HN 0.482 nan 8.150 nan 0.000 0.451 130 I N -3.160 117.213 120.570 -0.328 0.000 3.793 130 I HA 0.277 4.446 4.170 -0.001 0.000 0.315 130 I C -0.189 175.783 176.117 -0.241 0.000 1.275 130 I CA -0.161 60.995 61.300 -0.240 0.000 1.214 130 I CB -0.090 37.646 38.000 -0.440 0.000 1.018 130 I HN 0.001 nan 8.210 nan 0.000 0.439 131 L N 2.004 122.941 121.223 -0.477 0.000 2.281 131 L HA 0.458 4.798 4.340 -0.001 0.000 0.285 131 L C -0.931 175.641 176.870 -0.497 0.000 1.074 131 L CA -0.148 54.412 54.840 -0.467 0.000 0.817 131 L CB 0.411 41.925 42.059 -0.909 0.000 1.168 131 L HN 0.010 nan 8.230 nan 0.000 0.434 132 F N 3.362 123.380 119.950 0.113 0.000 2.561 132 F HA 0.577 5.104 4.527 -0.001 0.000 0.321 132 F C -0.360 175.631 175.800 0.319 0.000 1.065 132 F CA -0.859 57.269 58.000 0.214 0.000 0.934 132 F CB 1.904 41.054 39.000 0.250 0.000 1.215 132 F HN 0.136 nan 8.300 nan 0.000 0.471 133 L N 4.357 125.888 121.223 0.512 0.000 2.349 133 L HA 0.532 4.872 4.340 -0.001 0.000 0.278 133 L C -2.529 174.535 176.870 0.323 0.000 0.996 133 L CA -2.874 52.172 54.840 0.343 0.000 0.825 133 L CB 1.628 43.886 42.059 0.333 0.000 1.243 133 L HN 0.221 nan 8.230 nan 0.000 0.412 134 P HA 0.368 nan 4.420 nan 0.000 0.293 134 P C -1.048 176.333 177.300 0.135 0.000 1.313 134 P CA -0.267 62.946 63.100 0.189 0.000 0.787 134 P CB 0.784 32.575 31.700 0.151 0.000 0.910 135 L N 5.685 126.999 121.223 0.152 0.000 2.334 135 L HA 0.581 4.920 4.340 -0.001 0.000 0.273 135 L C -2.253 174.655 176.870 0.063 0.000 1.013 135 L CA -2.908 51.993 54.840 0.102 0.000 0.816 135 L CB 1.772 43.913 42.059 0.136 0.000 1.278 135 L HN 0.106 nan 8.230 nan 0.000 0.431 136 P HA 0.147 nan 4.420 nan 0.000 0.274 136 P C -0.278 177.019 177.300 -0.005 0.000 1.231 136 P CA -0.292 62.815 63.100 0.012 0.000 0.790 136 P CB 0.890 32.592 31.700 0.003 0.000 0.951 137 V N 0.000 119.903 119.914 -0.018 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.274 62.300 -0.044 0.000 1.235 137 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556