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 2wdn_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 1.241 119.944 118.700 0.005 0.000 2.571 2 N HA 0.045 4.785 4.740 -0.000 0.000 0.189 2 N C -0.181 175.333 175.510 0.006 0.000 1.154 2 N CA 0.659 53.712 53.050 0.005 0.000 0.907 2 N CB 0.057 38.547 38.487 0.004 0.000 0.977 2 N HN 0.329 nan 8.380 nan 0.000 0.449 3 R N 0.097 120.601 120.500 0.007 0.000 2.738 3 R HA 0.217 4.557 4.340 -0.000 0.000 0.280 3 R C 1.097 177.402 176.300 0.010 0.000 1.456 3 R CA -0.355 55.749 56.100 0.008 0.000 1.612 3 R CB 0.011 30.316 30.300 0.008 0.000 1.286 3 R HN 0.046 nan 8.270 nan 0.000 0.660 4 G N 0.841 109.647 108.800 0.010 0.000 2.606 4 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.223 4 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.223 4 G C 1.167 176.075 174.900 0.014 0.000 1.106 4 G CA 1.419 46.525 45.100 0.011 0.000 0.745 4 G HN 0.476 nan 8.290 nan 0.000 0.597 5 A N -0.252 122.576 122.820 0.014 0.000 2.030 5 A HA 0.403 4.723 4.320 -0.000 0.000 0.215 5 A C 2.254 179.849 177.584 0.019 0.000 1.164 5 A CA 0.967 53.015 52.037 0.018 0.000 0.697 5 A CB -0.158 18.853 19.000 0.017 0.000 0.827 5 A HN 0.429 nan 8.150 nan 0.000 0.457 6 L N -0.205 121.027 121.223 0.015 0.000 2.109 6 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 6 L C 1.979 178.857 176.870 0.014 0.000 1.086 6 L CA 1.006 55.854 54.840 0.013 0.000 0.760 6 L CB -0.203 41.862 42.059 0.009 0.000 0.910 6 L HN 0.255 nan 8.230 nan 0.000 0.437 7 I N 0.363 120.942 120.570 0.015 0.000 2.142 7 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 7 I C 2.504 178.635 176.117 0.024 0.000 1.078 7 I CA 1.507 62.817 61.300 0.017 0.000 1.343 7 I CB -1.403 36.606 38.000 0.016 0.000 1.046 7 I HN 0.313 nan 8.210 nan 0.000 0.405 8 K N 0.742 121.159 120.400 0.028 0.000 2.044 8 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 8 K C 2.235 178.862 176.600 0.045 0.000 1.049 8 K CA 1.330 57.641 56.287 0.041 0.000 0.927 8 K CB -0.421 32.105 32.500 0.042 0.000 0.713 8 K HN 0.274 nan 8.250 nan 0.000 0.443 9 L N 0.731 121.975 121.223 0.035 0.000 2.129 9 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 9 L C 2.374 179.247 176.870 0.005 0.000 1.087 9 L CA 0.921 55.776 54.840 0.024 0.000 0.757 9 L CB -0.404 41.666 42.059 0.018 0.000 0.896 9 L HN 0.040 nan 8.230 nan 0.000 0.434 10 V N -0.539 119.381 119.914 0.010 0.000 2.323 10 V HA -0.243 3.877 4.120 -0.000 0.000 0.244 10 V C 2.321 178.426 176.094 0.018 0.000 1.041 10 V CA 1.632 63.935 62.300 0.004 0.000 1.025 10 V CB -0.313 31.514 31.823 0.007 0.000 0.656 10 V HN 0.387 nan 8.190 nan 0.000 0.451 11 E N 0.459 120.685 120.200 0.043 0.000 2.171 11 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 11 E C 1.339 178.016 176.600 0.128 0.000 0.997 11 E CA 0.896 57.346 56.400 0.084 0.000 0.810 11 E CB -0.322 29.427 29.700 0.082 0.000 0.738 11 E HN 0.426 nan 8.360 nan 0.000 0.467 12 S N 1.103 116.835 115.700 0.053 0.000 3.024 12 S HA 0.099 4.569 4.470 -0.000 0.000 0.316 12 S C 0.718 175.258 174.600 -0.100 0.000 1.197 12 S CA -0.060 58.091 58.200 -0.082 0.000 1.097 12 S CB 0.149 63.204 63.200 -0.242 0.000 1.471 12 S HN 0.039 nan 8.310 nan 0.000 0.543 13 R N 2.169 122.721 120.500 0.086 0.000 2.652 13 R HA 0.242 4.582 4.340 -0.000 0.000 0.372 13 R C -1.145 174.940 176.300 -0.358 0.000 1.104 13 R CA -0.361 55.642 56.100 -0.161 0.000 1.072 13 R CB -0.301 29.864 30.300 -0.224 0.000 1.367 13 R HN 0.490 nan 8.270 nan 0.000 0.577 14 Y N -0.747 119.400 120.300 -0.255 0.000 2.699 14 Y HA 0.260 4.810 4.550 -0.000 0.000 0.282 14 Y C 0.392 176.218 175.900 -0.124 0.000 1.058 14 Y CA -1.359 56.669 58.100 -0.120 0.000 1.194 14 Y CB 0.210 38.684 38.460 0.022 0.000 1.193 14 Y HN -0.111 nan 8.280 nan 0.000 0.562 15 V N -1.366 118.514 119.914 -0.057 0.000 2.785 15 V HA 0.649 4.769 4.120 -0.000 0.000 0.300 15 V C 0.219 176.391 176.094 0.131 0.000 1.062 15 V CA -0.929 61.420 62.300 0.080 0.000 1.029 15 V CB 1.631 33.431 31.823 -0.038 0.000 1.024 15 V HN 0.133 nan 8.190 nan 0.000 0.477 16 R N 1.410 121.974 120.500 0.107 0.000 2.810 16 R HA 0.692 5.032 4.340 -0.000 0.000 0.245 16 R C 0.522 176.798 176.300 -0.039 0.000 1.168 16 R CA 0.155 56.210 56.100 -0.074 0.000 1.096 16 R CB 1.268 31.368 30.300 -0.332 0.000 1.259 16 R HN 1.029 nan 8.270 nan 0.000 0.518 17 T N -1.964 112.560 114.554 -0.050 0.000 3.345 17 T HA -0.062 4.288 4.350 -0.000 0.000 0.273 17 T C 0.098 174.782 174.700 -0.026 0.000 0.853 17 T CA 0.315 62.400 62.100 -0.025 0.000 0.812 17 T CB -0.183 68.677 68.868 -0.014 0.000 1.246 17 T HN 0.638 nan 8.240 nan 0.000 0.737 18 D N 1.690 122.068 120.400 -0.036 0.000 2.378 18 D HA 0.085 4.725 4.640 -0.000 0.000 0.227 18 D C 0.648 176.931 176.300 -0.027 0.000 1.012 18 D CA 0.073 54.056 54.000 -0.028 0.000 0.905 18 D CB -0.005 40.778 40.800 -0.029 0.000 0.895 18 D HN 0.479 nan 8.370 nan 0.000 0.532 19 L N 0.720 121.924 121.223 -0.031 0.000 2.343 19 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 19 L C -2.015 174.867 176.870 0.020 0.000 1.056 19 L CA -2.099 52.733 54.840 -0.014 0.000 0.804 19 L CB 0.857 42.902 42.059 -0.023 0.000 1.203 19 L HN -0.300 nan 8.230 nan 0.000 0.440 20 P HA 0.096 nan 4.420 nan 0.000 0.272 20 P C -0.970 176.424 177.300 0.155 0.000 1.230 20 P CA -0.449 62.696 63.100 0.074 0.000 0.788 20 P CB 0.533 32.265 31.700 0.053 0.000 0.949 21 E N 1.656 121.914 120.200 0.097 0.000 2.046 21 E HA 0.336 4.686 4.350 -0.000 0.000 0.279 21 E C -1.010 175.643 176.600 0.087 0.000 0.989 21 E CA -0.510 55.911 56.400 0.034 0.000 0.798 21 E CB -0.103 29.588 29.700 -0.016 0.000 1.086 21 E HN 0.337 nan 8.360 nan 0.000 0.399 22 F N 2.472 122.372 119.950 -0.082 0.000 2.598 22 F HA 0.728 5.255 4.527 -0.000 0.000 0.327 22 F C -0.654 175.113 175.800 -0.055 0.000 1.057 22 F CA -1.179 56.781 58.000 -0.067 0.000 0.957 22 F CB 1.208 40.153 39.000 -0.092 0.000 1.278 22 F HN 0.276 nan 8.300 nan 0.000 0.484 23 R N 0.039 120.559 120.500 0.035 0.000 2.664 23 R HA 0.365 4.705 4.340 -0.000 0.000 0.266 23 R C -3.116 173.239 176.300 0.092 0.000 1.046 23 R CA -1.841 54.229 56.100 -0.050 0.000 0.885 23 R CB 0.736 30.983 30.300 -0.088 0.000 1.254 23 R HN 0.341 nan 8.270 nan 0.000 0.465 24 P HA -0.276 nan 4.420 nan 0.000 0.032 24 P C -0.099 177.256 177.300 0.091 0.000 0.906 24 P CA 2.087 65.242 63.100 0.091 0.000 1.026 24 P CB -0.551 31.187 31.700 0.063 0.000 1.886 25 G N -1.133 107.735 108.800 0.113 0.000 3.434 25 G HA2 0.297 4.257 3.960 -0.000 0.000 0.197 25 G HA3 0.297 4.257 3.960 -0.000 0.000 0.197 25 G C -0.774 174.178 174.900 0.088 0.000 1.559 25 G CA 0.038 45.191 45.100 0.089 0.000 0.852 25 G HN 0.159 nan 8.290 nan 0.000 0.682 26 D N -0.773 119.675 120.400 0.081 0.000 2.330 26 D HA 0.398 5.038 4.640 -0.000 0.000 0.249 26 D C 0.634 176.961 176.300 0.045 0.000 1.306 26 D CA -0.308 53.727 54.000 0.058 0.000 0.956 26 D CB 1.164 41.982 40.800 0.029 0.000 1.261 26 D HN 0.219 nan 8.370 nan 0.000 0.544 27 T N 1.428 116.009 114.554 0.045 0.000 3.595 27 T HA 0.444 4.794 4.350 -0.000 0.000 0.185 27 T C -0.095 174.592 174.700 -0.021 0.000 0.714 27 T CA 0.849 62.931 62.100 -0.029 0.000 2.571 27 T CB -0.058 68.688 68.868 -0.204 0.000 2.075 27 T HN 0.465 nan 8.240 nan 0.000 0.333 28 V N 0.902 120.811 119.914 -0.008 0.000 3.057 28 V HA 0.266 4.386 4.120 -0.000 0.000 0.444 28 V C -0.956 175.138 176.094 -0.001 0.000 0.682 28 V CA -0.423 61.890 62.300 0.022 0.000 1.978 28 V CB -0.276 31.537 31.823 -0.018 0.000 2.461 28 V HN 1.140 nan 8.190 nan 0.000 0.490 29 R N 1.921 122.447 120.500 0.044 0.000 4.562 29 R HA 0.538 4.878 4.340 -0.000 0.000 0.256 29 R C -0.157 176.128 176.300 -0.025 0.000 0.950 29 R CA 0.363 56.462 56.100 -0.002 0.000 1.135 29 R CB 0.574 30.845 30.300 -0.047 0.000 1.264 29 R HN 2.278 nan 8.270 nan 0.000 0.624 30 V N 0.271 120.161 119.914 -0.040 0.000 3.011 30 V HA -0.052 4.068 4.120 -0.000 0.000 0.198 30 V C 0.475 176.471 176.094 -0.164 0.000 1.992 30 V CA 1.386 63.642 62.300 -0.074 0.000 1.556 30 V CB -0.755 31.034 31.823 -0.057 0.000 1.212 30 V HN 1.692 nan 8.190 nan 0.000 0.479 31 S N -1.216 114.375 115.700 -0.180 0.000 4.006 31 S HA 0.696 5.166 4.470 -0.000 0.000 0.292 31 S C 0.098 174.607 174.600 -0.152 0.000 1.069 31 S CA 0.266 58.221 58.200 -0.408 0.000 1.237 31 S CB 0.782 63.492 63.200 -0.818 0.000 1.706 31 S HN 1.993 nan 8.310 nan 0.000 0.569 32 Y N -1.440 118.848 120.300 -0.020 0.000 3.042 32 Y HA 0.561 5.111 4.550 -0.000 0.000 0.230 32 Y C -0.562 175.341 175.900 0.006 0.000 1.107 32 Y CA -0.563 57.533 58.100 -0.006 0.000 1.346 32 Y CB -0.553 37.905 38.460 -0.003 0.000 1.421 32 Y HN 0.445 nan 8.280 nan 0.000 0.438 33 K N 1.974 122.288 120.400 -0.142 0.000 6.729 33 K HA -0.093 4.227 4.320 -0.000 0.000 0.698 33 K C -1.037 175.604 176.600 0.068 0.000 2.405 33 K CA 0.743 57.009 56.287 -0.035 0.000 1.737 33 K CB -0.685 31.755 32.500 -0.099 0.000 1.870 33 K HN 0.303 nan 8.250 nan 0.000 0.294 34 V N 4.280 124.248 119.914 0.090 0.000 2.347 34 V HA 0.583 4.703 4.120 -0.000 0.000 0.280 34 V C 0.684 176.804 176.094 0.044 0.000 1.021 34 V CA -0.005 62.338 62.300 0.072 0.000 0.847 34 V CB 1.202 33.074 31.823 0.082 0.000 0.990 34 V HN 0.902 nan 8.190 nan 0.000 0.444 35 K N 2.213 122.632 120.400 0.032 0.000 2.441 35 K HA 0.365 4.685 4.320 -0.000 0.000 0.288 35 K C 0.265 176.877 176.600 0.019 0.000 0.692 35 K CA -0.375 55.925 56.287 0.022 0.000 0.566 35 K CB 0.499 33.009 32.500 0.017 0.000 1.286 35 K HN 0.206 nan 8.250 nan 0.000 0.371 36 E N 0.190 120.399 120.200 0.015 0.000 2.670 36 E HA -0.305 4.045 4.350 -0.000 0.000 0.257 36 E C 0.728 177.336 176.600 0.014 0.000 1.186 36 E CA 1.395 57.803 56.400 0.013 0.000 0.734 36 E CB -1.731 27.976 29.700 0.012 0.000 1.325 36 E HN 1.002 nan 8.360 nan 0.000 0.426 37 G N -0.733 108.076 108.800 0.015 0.000 2.189 37 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.267 37 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.267 37 G C 0.185 175.095 174.900 0.016 0.000 0.975 37 G CA 0.931 46.040 45.100 0.015 0.000 0.644 37 G HN 0.683 nan 8.290 nan 0.000 0.537 38 N N -1.264 117.448 118.700 0.019 0.000 3.427 38 N HA 0.575 5.315 4.740 -0.000 0.000 0.364 38 N C -0.107 175.420 175.510 0.028 0.000 1.538 38 N CA -1.029 52.034 53.050 0.021 0.000 0.662 38 N CB 0.573 39.071 38.487 0.019 0.000 1.881 38 N HN 0.193 nan 8.380 nan 0.000 0.634 39 R N 0.285 120.804 120.500 0.031 0.000 2.738 39 R HA 0.319 4.659 4.340 -0.000 0.000 0.280 39 R C -0.499 175.828 176.300 0.045 0.000 1.456 39 R CA -0.371 55.755 56.100 0.043 0.000 1.612 39 R CB 0.745 31.070 30.300 0.041 0.000 1.286 39 R HN 0.805 nan 8.270 nan 0.000 0.660 40 T N -3.367 111.210 114.554 0.039 0.000 2.606 40 T HA 0.296 4.646 4.350 -0.000 0.000 0.232 40 T C -0.041 174.670 174.700 0.020 0.000 0.853 40 T CA -0.716 61.404 62.100 0.032 0.000 1.301 40 T CB 0.653 69.535 68.868 0.022 0.000 1.633 40 T HN 0.138 nan 8.240 nan 0.000 0.448 41 R N 1.291 121.795 120.500 0.008 0.000 3.209 41 R HA -0.122 4.218 4.340 -0.000 0.000 0.252 41 R C -0.550 175.736 176.300 -0.023 0.000 0.958 41 R CA 0.390 56.487 56.100 -0.006 0.000 0.651 41 R CB -2.499 27.797 30.300 -0.006 0.000 1.142 41 R HN 0.751 nan 8.270 nan 0.000 0.441 42 I N 0.661 121.220 120.570 -0.017 0.000 2.996 42 I HA 0.002 4.172 4.170 -0.000 0.000 0.285 42 I C 1.224 177.306 176.117 -0.057 0.000 1.173 42 I CA 0.640 61.917 61.300 -0.038 0.000 1.396 42 I CB -0.146 37.845 38.000 -0.014 0.000 1.470 42 I HN 0.272 nan 8.210 nan 0.000 0.586 43 Q N 4.075 123.817 119.800 -0.097 0.000 2.317 43 Q HA 0.324 4.664 4.340 -0.000 0.000 0.229 43 Q C -1.035 174.932 176.000 -0.054 0.000 0.984 43 Q CA -0.456 55.305 55.803 -0.070 0.000 0.911 43 Q CB 0.925 29.619 28.738 -0.075 0.000 1.217 43 Q HN 0.704 nan 8.270 nan 0.000 0.501 44 D N 0.985 121.378 120.400 -0.010 0.000 2.498 44 D HA 0.350 4.990 4.640 -0.000 0.000 0.247 44 D C -1.723 174.632 176.300 0.092 0.000 1.070 44 D CA -0.214 53.796 54.000 0.016 0.000 0.842 44 D CB 1.036 41.826 40.800 -0.017 0.000 1.361 44 D HN 0.322 nan 8.370 nan 0.000 0.484 45 F N 1.729 121.665 119.950 -0.023 0.000 2.434 45 F HA 0.273 4.800 4.527 -0.000 0.000 0.355 45 F C -0.327 175.484 175.800 0.020 0.000 1.115 45 F CA -0.827 57.184 58.000 0.019 0.000 1.010 45 F CB 1.317 40.400 39.000 0.138 0.000 1.234 45 F HN 0.188 nan 8.300 nan 0.000 0.439 46 E N 4.369 124.354 120.200 -0.359 0.000 2.014 46 E HA 0.595 4.945 4.350 -0.000 0.000 0.275 46 E C -0.378 176.037 176.600 -0.308 0.000 0.997 46 E CA -0.328 55.934 56.400 -0.230 0.000 0.804 46 E CB 0.514 30.103 29.700 -0.184 0.000 1.090 46 E HN 0.808 nan 8.360 nan 0.000 0.401 47 G N 3.175 111.901 108.800 -0.124 0.000 2.690 47 G HA2 0.445 4.405 3.960 -0.000 0.000 0.291 47 G HA3 0.445 4.405 3.960 -0.000 0.000 0.291 47 G C -1.020 173.897 174.900 0.029 0.000 1.403 47 G CA -0.898 44.157 45.100 -0.074 0.000 0.864 47 G HN 0.401 nan 8.290 nan 0.000 0.480 48 I N 0.219 120.799 120.570 0.016 0.000 2.696 48 I HA 0.234 4.404 4.170 -0.000 0.000 0.284 48 I C 0.784 176.954 176.117 0.089 0.000 1.129 48 I CA -0.286 61.035 61.300 0.035 0.000 1.410 48 I CB 1.714 39.709 38.000 -0.008 0.000 1.399 48 I HN 0.173 nan 8.210 nan 0.000 0.579 49 V N 7.279 127.274 119.914 0.134 0.000 2.353 49 V HA 0.196 4.316 4.120 -0.000 0.000 0.264 49 V C 0.782 176.945 176.094 0.114 0.000 1.049 49 V CA 0.036 62.467 62.300 0.219 0.000 0.896 49 V CB 0.330 32.382 31.823 0.383 0.000 1.025 49 V HN 0.655 nan 8.190 nan 0.000 0.475 50 I N 6.147 126.741 120.570 0.040 0.000 2.716 50 I HA 0.252 4.422 4.170 -0.000 0.000 0.259 50 I C 1.164 177.187 176.117 -0.157 0.000 1.172 50 I CA 0.896 62.138 61.300 -0.097 0.000 1.478 50 I CB -0.321 37.577 38.000 -0.170 0.000 1.104 50 I HN 0.786 nan 8.210 nan 0.000 0.439 51 R N 0.633 121.108 120.500 -0.041 0.000 2.728 51 R HA 0.379 4.719 4.340 -0.000 0.000 0.259 51 R C -2.232 174.135 176.300 0.112 0.000 1.057 51 R CA -0.535 55.540 56.100 -0.042 0.000 0.908 51 R CB 0.750 30.916 30.300 -0.223 0.000 1.259 51 R HN 0.010 nan 8.270 nan 0.000 0.472 52 I N 4.603 125.228 120.570 0.092 0.000 2.493 52 I HA 0.359 4.529 4.170 -0.000 0.000 0.279 52 I C -0.063 176.097 176.117 0.072 0.000 1.045 52 I CA -0.799 60.574 61.300 0.121 0.000 1.106 52 I CB 1.669 39.673 38.000 0.007 0.000 1.216 52 I HN 0.492 nan 8.210 nan 0.000 0.459 53 R N 6.933 127.488 120.500 0.092 0.000 2.198 53 R HA 0.554 4.894 4.340 -0.000 0.000 0.339 53 R C -0.714 175.621 176.300 0.059 0.000 1.020 53 R CA -0.535 55.605 56.100 0.067 0.000 0.864 53 R CB 1.024 31.365 30.300 0.068 0.000 1.105 53 R HN 0.599 nan 8.270 nan 0.000 0.463 54 R N 2.358 122.881 120.500 0.039 0.000 2.577 54 R HA 0.180 4.520 4.340 -0.000 0.000 0.269 54 R C -0.056 176.263 176.300 0.032 0.000 1.084 54 R CA -0.487 55.634 56.100 0.035 0.000 1.163 54 R CB 0.486 30.797 30.300 0.019 0.000 1.100 54 R HN 0.754 nan 8.270 nan 0.000 0.547 55 N N -1.044 117.678 118.700 0.037 0.000 2.706 55 N HA 0.068 4.807 4.740 -0.000 0.000 0.219 55 N C 0.184 175.730 175.510 0.061 0.000 1.336 55 N CA 0.796 53.865 53.050 0.033 0.000 1.663 55 N CB 0.345 38.837 38.487 0.009 0.000 1.373 55 N HN 0.811 nan 8.380 nan 0.000 0.619 56 G N 1.177 110.022 108.800 0.075 0.000 4.862 56 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.344 56 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.344 56 G C 0.334 175.341 174.900 0.179 0.000 1.365 56 G CA 0.753 45.918 45.100 0.107 0.000 1.066 56 G HN 0.423 nan 8.290 nan 0.000 0.808 57 F N 3.128 123.052 119.950 -0.042 0.000 2.362 57 F HA 0.385 4.912 4.527 -0.000 0.000 0.340 57 F C 1.810 177.529 175.800 -0.135 0.000 1.088 57 F CA 0.078 57.995 58.000 -0.139 0.000 1.096 57 F CB 0.480 39.408 39.000 -0.121 0.000 1.486 57 F HN 0.810 nan 8.300 nan 0.000 0.500 58 N N 0.904 119.076 118.700 -0.880 0.000 2.628 58 N HA -0.292 4.448 4.740 -0.000 0.000 0.250 58 N C -0.489 174.895 175.510 -0.211 0.000 1.045 58 N CA 0.399 53.047 53.050 -0.669 0.000 0.782 58 N CB -1.933 36.128 38.487 -0.710 0.000 0.989 58 N HN 0.551 nan 8.380 nan 0.000 0.547 59 T N -0.483 114.040 114.554 -0.051 0.000 2.729 59 T HA 0.317 4.667 4.350 -0.000 0.000 0.296 59 T C 0.668 175.456 174.700 0.147 0.000 0.928 59 T CA 0.047 62.178 62.100 0.052 0.000 1.045 59 T CB 1.365 70.285 68.868 0.086 0.000 0.902 59 T HN 0.326 nan 8.240 nan 0.000 0.500 60 T N 2.424 117.063 114.554 0.142 0.000 2.912 60 T HA 0.757 5.107 4.350 -0.000 0.000 0.280 60 T C -0.342 174.569 174.700 0.352 0.000 0.989 60 T CA -0.975 61.264 62.100 0.232 0.000 0.995 60 T CB 0.929 69.851 68.868 0.089 0.000 1.077 60 T HN 0.865 nan 8.240 nan 0.000 0.531 61 F N -1.183 118.867 119.950 0.167 0.000 2.631 61 F HA 0.733 5.260 4.527 -0.000 0.000 0.308 61 F C -0.753 175.116 175.800 0.115 0.000 1.097 61 F CA -1.052 57.060 58.000 0.186 0.000 0.952 61 F CB 1.659 40.890 39.000 0.385 0.000 1.307 61 F HN 0.863 nan 8.300 nan 0.000 0.450 62 T N 0.909 115.459 114.554 -0.007 0.000 2.861 62 T HA 0.739 5.089 4.350 -0.000 0.000 0.287 62 T C -0.833 173.827 174.700 -0.065 0.000 1.003 62 T CA -0.609 61.352 62.100 -0.230 0.000 0.977 62 T CB 1.320 70.080 68.868 -0.180 0.000 0.996 62 T HN 1.365 nan 8.240 nan 0.000 0.448 63 V N 0.539 120.374 119.914 -0.132 0.000 2.715 63 V HA 0.904 5.024 4.120 -0.000 0.000 0.310 63 V C -0.396 175.788 176.094 0.149 0.000 1.054 63 V CA -1.285 61.075 62.300 0.100 0.000 0.928 63 V CB 1.722 33.715 31.823 0.284 0.000 1.007 63 V HN 1.267 nan 8.190 nan 0.000 0.437 64 R N 2.511 123.093 120.500 0.138 0.000 2.522 64 R HA 0.741 5.081 4.340 -0.000 0.000 0.283 64 R C -1.409 174.905 176.300 0.023 0.000 1.074 64 R CA -0.597 55.573 56.100 0.117 0.000 0.925 64 R CB 2.041 32.359 30.300 0.030 0.000 1.205 64 R HN 0.903 nan 8.270 nan 0.000 0.436 65 K N 2.225 122.607 120.400 -0.030 0.000 2.495 65 K HA 0.423 4.743 4.320 -0.000 0.000 0.268 65 K C -1.599 174.940 176.600 -0.102 0.000 1.008 65 K CA -0.721 55.495 56.287 -0.119 0.000 0.882 65 K CB 2.278 34.630 32.500 -0.246 0.000 1.443 65 K HN 0.281 nan 8.250 nan 0.000 0.447 66 V N 2.075 121.932 119.914 -0.096 0.000 2.372 66 V HA 0.288 4.408 4.120 -0.000 0.000 0.261 66 V C -0.185 175.849 176.094 -0.100 0.000 1.055 66 V CA -0.427 61.834 62.300 -0.064 0.000 0.930 66 V CB 0.751 32.554 31.823 -0.033 0.000 1.031 66 V HN 0.643 nan 8.190 nan 0.000 0.479 67 S N 5.704 121.338 115.700 -0.111 0.000 2.466 67 S HA 0.562 5.032 4.470 -0.000 0.000 0.313 67 S C 0.077 174.622 174.600 -0.092 0.000 1.078 67 S CA -0.241 57.824 58.200 -0.224 0.000 1.115 67 S CB -0.587 62.462 63.200 -0.252 0.000 1.006 67 S HN 0.765 nan 8.310 nan 0.000 0.487 68 Y N 1.473 121.753 120.300 -0.033 0.000 2.865 68 Y HA -0.439 4.111 4.550 -0.000 0.000 0.468 68 Y C 1.853 177.743 175.900 -0.017 0.000 1.181 68 Y CA 0.662 58.749 58.100 -0.022 0.000 2.588 68 Y CB -1.550 36.900 38.460 -0.015 0.000 1.207 68 Y HN 0.590 nan 8.280 nan 0.000 0.626 69 G N 0.206 109.128 108.800 0.205 0.000 2.441 69 G HA2 0.265 4.225 3.960 -0.000 0.000 0.212 69 G HA3 0.265 4.225 3.960 -0.000 0.000 0.212 69 G C 0.142 175.080 174.900 0.064 0.000 1.164 69 G CA 0.857 46.014 45.100 0.095 0.000 0.811 69 G HN 0.236 nan 8.290 nan 0.000 0.535 70 V N 0.816 120.769 119.914 0.065 0.000 2.904 70 V HA 0.641 4.761 4.120 -0.000 0.000 0.305 70 V C 0.881 176.987 176.094 0.020 0.000 1.067 70 V CA -0.350 61.972 62.300 0.038 0.000 1.044 70 V CB 1.277 33.123 31.823 0.038 0.000 1.050 70 V HN 0.260 nan 8.190 nan 0.000 0.475 71 G N 1.302 110.110 108.800 0.014 0.000 2.389 71 G HA2 0.632 4.592 3.960 -0.000 0.000 0.328 71 G HA3 0.632 4.592 3.960 -0.000 0.000 0.328 71 G C -1.111 173.804 174.900 0.026 0.000 1.133 71 G CA -0.423 44.681 45.100 0.006 0.000 0.891 71 G HN 0.634 nan 8.290 nan 0.000 0.485 72 V N 0.877 120.824 119.914 0.055 0.000 2.789 72 V HA 0.492 4.612 4.120 -0.000 0.000 0.311 72 V C -0.604 175.588 176.094 0.164 0.000 1.073 72 V CA -1.040 61.329 62.300 0.113 0.000 0.921 72 V CB 1.993 33.929 31.823 0.189 0.000 1.009 72 V HN 0.831 nan 8.190 nan 0.000 0.426 73 E N 3.300 123.523 120.200 0.038 0.000 2.171 73 E HA 0.624 4.974 4.350 -0.000 0.000 0.271 73 E C -1.049 175.387 176.600 -0.273 0.000 0.916 73 E CA -0.994 55.374 56.400 -0.055 0.000 0.774 73 E CB 2.443 32.107 29.700 -0.060 0.000 1.128 73 E HN 0.313 nan 8.360 nan 0.000 0.403 74 R N 2.502 122.697 120.500 -0.509 0.000 2.480 74 R HA 0.477 4.817 4.340 -0.000 0.000 0.306 74 R C -0.709 174.970 176.300 -1.035 0.000 0.958 74 R CA -0.719 54.792 56.100 -0.982 0.000 0.861 74 R CB 1.262 30.512 30.300 -1.750 0.000 1.171 74 R HN 0.610 nan 8.270 nan 0.000 0.445 75 I N 4.974 125.039 120.570 -0.841 0.000 2.312 75 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 75 I C -0.401 175.351 176.117 -0.609 0.000 1.008 75 I CA -0.254 60.677 61.300 -0.614 0.000 1.226 75 I CB 0.633 38.454 38.000 -0.298 0.000 1.371 75 I HN 0.331 nan 8.210 nan 0.000 0.468 76 F N 7.379 127.063 119.950 -0.442 0.000 2.467 76 F HA 0.341 4.868 4.527 -0.000 0.000 0.336 76 F C -1.684 174.090 175.800 -0.043 0.000 1.123 76 F CA -1.909 55.885 58.000 -0.344 0.000 0.964 76 F CB 1.695 40.261 39.000 -0.723 0.000 1.136 76 F HN 0.314 nan 8.300 nan 0.000 0.447 77 P HA -0.070 nan 4.420 nan 0.000 0.230 77 P C 0.890 178.438 177.300 0.413 0.000 1.158 77 P CA 0.957 64.187 63.100 0.217 0.000 0.769 77 P CB 0.340 32.092 31.700 0.087 0.000 0.807 78 L N -4.303 117.264 121.223 0.573 0.000 4.937 78 L HA -0.242 4.098 4.340 -0.000 0.000 0.422 78 L C -0.992 176.133 176.870 0.426 0.000 1.059 78 L CA 0.770 55.967 54.840 0.595 0.000 1.111 78 L CB -1.485 40.931 42.059 0.596 0.000 2.033 78 L HN 0.205 nan 8.230 nan 0.000 0.708 79 H N -2.224 116.964 119.070 0.198 0.000 2.930 79 H HA 0.707 5.263 4.556 -0.000 0.000 0.371 79 H C 0.412 175.796 175.328 0.093 0.000 1.169 79 H CA 0.139 56.295 56.048 0.179 0.000 1.157 79 H CB 1.856 31.810 29.762 0.320 0.000 1.789 79 H HN 0.115 nan 8.280 nan 0.000 0.547 80 S N 0.637 116.444 115.700 0.178 0.000 4.157 80 S HA -0.142 4.328 4.470 -0.000 0.000 0.287 80 S C -2.299 172.296 174.600 -0.008 0.000 1.865 80 S CA 0.585 58.835 58.200 0.083 0.000 4.248 80 S CB -1.849 61.397 63.200 0.077 0.000 0.203 80 S HN 0.619 nan 8.310 nan 0.000 0.454 81 P HA 0.662 nan 4.420 nan 0.000 0.283 81 P C -1.478 175.881 177.300 0.097 0.000 1.412 81 P CA 0.040 63.072 63.100 -0.114 0.000 0.912 81 P CB 0.476 31.860 31.700 -0.526 0.000 1.132 82 L N 3.906 125.186 121.223 0.096 0.000 2.513 82 L HA 0.174 4.514 4.340 -0.000 0.000 0.256 82 L C 0.621 177.509 176.870 0.029 0.000 1.163 82 L CA -0.008 54.873 54.840 0.068 0.000 0.895 82 L CB 0.454 42.516 42.059 0.005 0.000 1.076 82 L HN 0.216 nan 8.230 nan 0.000 0.491 83 I N 0.038 120.630 120.570 0.036 0.000 3.421 83 I HA 0.215 4.385 4.170 -0.000 0.000 0.321 83 I C 0.741 176.856 176.117 -0.003 0.000 1.159 83 I CA 0.978 62.288 61.300 0.016 0.000 1.207 83 I CB -1.032 36.980 38.000 0.018 0.000 0.988 83 I HN 0.823 nan 8.210 nan 0.000 0.569 84 Q N -0.236 119.556 119.800 -0.014 0.000 2.891 84 Q HA 0.102 4.442 4.340 -0.000 0.000 0.324 84 Q C -0.523 175.450 176.000 -0.045 0.000 0.814 84 Q CA -0.721 55.066 55.803 -0.027 0.000 0.981 84 Q CB -0.569 28.155 28.738 -0.024 0.000 1.267 84 Q HN 0.216 nan 8.270 nan 0.000 0.515 85 K N 0.299 120.667 120.400 -0.053 0.000 3.341 85 K HA 0.281 4.601 4.320 -0.000 0.000 0.149 85 K C -1.027 175.522 176.600 -0.086 0.000 1.326 85 K CA -0.012 56.227 56.287 -0.080 0.000 0.719 85 K CB 0.084 32.516 32.500 -0.112 0.000 1.017 85 K HN 0.593 nan 8.250 nan 0.000 0.405 86 I N 1.396 121.932 120.570 -0.055 0.000 3.543 86 I HA -0.049 4.121 4.170 -0.000 0.000 0.262 86 I C -0.369 175.715 176.117 -0.055 0.000 1.301 86 I CA 0.980 62.254 61.300 -0.044 0.000 1.242 86 I CB 0.478 38.461 38.000 -0.028 0.000 1.402 86 I HN 0.519 nan 8.210 nan 0.000 0.671 87 D N 2.203 122.581 120.400 -0.037 0.000 2.645 87 D HA 0.330 4.970 4.640 -0.000 0.000 0.228 87 D C 0.363 176.654 176.300 -0.015 0.000 1.148 87 D CA -0.654 53.325 54.000 -0.034 0.000 0.860 87 D CB 1.148 41.929 40.800 -0.032 0.000 1.548 87 D HN 0.373 nan 8.370 nan 0.000 0.460 88 I N -0.109 120.453 120.570 -0.014 0.000 2.188 88 I HA -0.045 4.125 4.170 -0.000 0.000 0.185 88 I C 0.281 176.399 176.117 0.002 0.000 1.028 88 I CA 0.546 61.841 61.300 -0.008 0.000 1.347 88 I CB -0.040 37.954 38.000 -0.010 0.000 1.126 88 I HN 0.255 nan 8.210 nan 0.000 0.406 89 V N 0.830 120.749 119.914 0.009 0.000 2.482 89 V HA 0.190 4.310 4.120 -0.000 0.000 0.295 89 V C -0.515 175.596 176.094 0.028 0.000 1.026 89 V CA -0.674 61.636 62.300 0.016 0.000 0.856 89 V CB 1.227 33.056 31.823 0.011 0.000 1.001 89 V HN 0.343 nan 8.190 nan 0.000 0.424 90 Q N 4.177 123.997 119.800 0.034 0.000 2.546 90 Q HA 0.188 4.528 4.340 -0.000 0.000 0.237 90 Q C 0.300 176.323 176.000 0.038 0.000 1.333 90 Q CA 0.495 56.325 55.803 0.045 0.000 0.877 90 Q CB 0.196 28.961 28.738 0.044 0.000 1.629 90 Q HN 0.650 nan 8.270 nan 0.000 0.549 91 R N -0.775 119.749 120.500 0.040 0.000 2.893 91 R HA 0.552 4.892 4.340 -0.000 0.000 0.108 91 R C 1.167 177.494 176.300 0.045 0.000 0.889 91 R CA -0.356 55.766 56.100 0.036 0.000 0.627 91 R CB -0.324 29.994 30.300 0.030 0.000 0.778 91 R HN 0.456 nan 8.270 nan 0.000 0.360 92 G N 0.684 109.511 108.800 0.045 0.000 2.934 92 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.231 92 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.231 92 G C 0.905 175.844 174.900 0.064 0.000 1.235 92 G CA 1.569 46.703 45.100 0.057 0.000 0.812 92 G HN 0.587 nan 8.290 nan 0.000 0.521 93 R N -0.487 120.046 120.500 0.055 0.000 1.396 93 R HA -0.208 4.132 4.340 -0.000 0.000 0.053 93 R C 1.293 177.629 176.300 0.060 0.000 0.951 93 R CA 3.359 59.489 56.100 0.049 0.000 1.960 93 R CB -1.796 28.530 30.300 0.044 0.000 0.309 93 R HN 2.838 nan 8.270 nan 0.000 0.719 94 A N -0.553 122.317 122.820 0.082 0.000 4.207 94 A HA -0.190 4.130 4.320 -0.000 0.000 0.604 94 A C 0.364 177.990 177.584 0.070 0.000 0.810 94 A CA 1.364 53.466 52.037 0.108 0.000 0.449 94 A CB -0.558 18.513 19.000 0.118 0.000 3.445 94 A HN 0.625 nan 8.150 nan 0.000 0.518 95 R N 0.107 120.644 120.500 0.062 0.000 2.572 95 R HA 0.177 4.517 4.340 -0.000 0.000 0.370 95 R C 0.450 176.764 176.300 0.024 0.000 1.005 95 R CA 0.877 56.991 56.100 0.024 0.000 1.146 95 R CB 0.328 30.623 30.300 -0.008 0.000 1.390 95 R HN 0.975 nan 8.270 nan 0.000 0.553 96 R N -2.228 118.306 120.500 0.057 0.000 2.643 96 R HA 0.646 4.986 4.340 -0.000 0.000 0.269 96 R C 0.142 176.489 176.300 0.080 0.000 1.037 96 R CA -0.233 55.905 56.100 0.064 0.000 0.894 96 R CB 0.887 31.227 30.300 0.065 0.000 1.238 96 R HN -0.178 nan 8.270 nan 0.000 0.459 97 A N 1.744 124.603 122.820 0.065 0.000 1.883 97 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 97 A C 0.355 177.973 177.584 0.057 0.000 1.186 97 A CA 1.327 53.396 52.037 0.054 0.000 0.624 97 A CB -0.252 18.777 19.000 0.049 0.000 0.822 97 A HN 0.508 nan 8.150 nan 0.000 0.444 98 K N 0.299 120.757 120.400 0.097 0.000 2.316 98 K HA 0.476 4.796 4.320 -0.000 0.000 0.267 98 K C -1.081 175.614 176.600 0.158 0.000 1.025 98 K CA -0.261 56.073 56.287 0.078 0.000 0.896 98 K CB 1.246 33.928 32.500 0.303 0.000 1.124 98 K HN 0.259 nan 8.250 nan 0.000 0.451 99 L N 1.242 122.497 121.223 0.054 0.000 2.843 99 L HA 0.399 4.739 4.340 -0.000 0.000 0.234 99 L C -0.230 176.676 176.870 0.059 0.000 1.264 99 L CA -0.297 54.703 54.840 0.266 0.000 1.052 99 L CB -0.595 41.639 42.059 0.292 0.000 1.372 99 L HN 0.452 nan 8.230 nan 0.000 0.466 100 Y N -0.014 120.372 120.300 0.143 0.000 2.571 100 Y HA -0.096 4.454 4.550 -0.000 0.000 0.294 100 Y C 2.064 177.986 175.900 0.037 0.000 1.141 100 Y CA 0.948 59.078 58.100 0.052 0.000 1.308 100 Y CB -0.653 37.848 38.460 0.068 0.000 1.002 100 Y HN 0.597 nan 8.280 nan 0.000 0.551 101 F N 0.395 120.449 119.950 0.173 0.000 2.373 101 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 101 F C 1.804 177.648 175.800 0.073 0.000 1.080 101 F CA 0.569 58.631 58.000 0.104 0.000 1.417 101 F CB -1.473 37.573 39.000 0.077 0.000 1.070 101 F HN 0.150 nan 8.300 nan 0.000 0.546 102 I N -0.571 119.602 120.570 -0.662 0.000 2.315 102 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 102 I C 2.406 178.428 176.117 -0.159 0.000 1.117 102 I CA 0.747 61.756 61.300 -0.485 0.000 1.404 102 I CB -0.669 37.042 38.000 -0.481 0.000 1.071 102 I HN 0.046 nan 8.210 nan 0.000 0.419 103 R N 1.958 122.411 120.500 -0.079 0.000 2.325 103 R HA -0.188 4.152 4.340 -0.000 0.000 0.208 103 R C 2.145 178.451 176.300 0.010 0.000 1.043 103 R CA 2.213 58.308 56.100 -0.009 0.000 0.829 103 R CB -1.205 29.121 30.300 0.044 0.000 0.763 103 R HN 0.454 nan 8.270 nan 0.000 0.446 104 N N 0.684 119.407 118.700 0.039 0.000 2.225 104 N HA -0.242 4.498 4.740 -0.000 0.000 0.198 104 N C 0.441 175.973 175.510 0.037 0.000 0.959 104 N CA 1.577 54.654 53.050 0.044 0.000 0.915 104 N CB -0.327 38.200 38.487 0.066 0.000 1.072 104 N HN 0.256 nan 8.380 nan 0.000 0.620 105 L N 0.956 122.205 121.223 0.043 0.000 2.427 105 L HA 0.272 4.612 4.340 -0.000 0.000 0.264 105 L C -0.324 176.556 176.870 0.018 0.000 0.989 105 L CA -0.426 54.438 54.840 0.039 0.000 0.865 105 L CB 1.719 43.816 42.059 0.064 0.000 1.209 105 L HN 0.079 nan 8.230 nan 0.000 0.430 106 S N 0.951 116.651 115.700 0.000 0.000 2.715 106 S HA 0.904 5.374 4.470 -0.000 0.000 0.307 106 S C -0.619 173.978 174.600 -0.005 0.000 1.119 106 S CA -0.020 58.168 58.200 -0.019 0.000 0.937 106 S CB 3.053 66.232 63.200 -0.036 0.000 1.150 106 S HN 0.800 nan 8.310 nan 0.000 0.521 107 D N 0.848 121.243 120.400 -0.010 0.000 5.163 107 D HA -0.175 4.465 4.640 -0.000 0.000 0.147 107 D C 0.817 177.117 176.300 0.000 0.000 0.712 107 D CA -0.120 53.879 54.000 -0.002 0.000 0.963 107 D CB -0.827 39.977 40.800 0.006 0.000 0.885 107 D HN 0.609 nan 8.370 nan 0.000 0.590 108 R N 1.277 121.782 120.500 0.009 0.000 2.140 108 R HA 0.159 4.499 4.340 -0.000 0.000 0.213 108 R C 2.101 178.414 176.300 0.021 0.000 1.059 108 R CA 1.426 57.534 56.100 0.012 0.000 1.000 108 R CB 0.061 30.369 30.300 0.013 0.000 0.910 108 R HN 0.407 nan 8.270 nan 0.000 0.455 109 E N 0.640 120.857 120.200 0.028 0.000 2.118 109 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 109 E C 1.883 178.513 176.600 0.051 0.000 0.992 109 E CA 1.411 57.839 56.400 0.047 0.000 0.804 109 E CB -0.083 29.652 29.700 0.059 0.000 0.741 109 E HN 0.404 nan 8.360 nan 0.000 0.458 110 I N 0.901 121.482 120.570 0.020 0.000 2.226 110 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 110 I C 2.195 178.319 176.117 0.012 0.000 1.100 110 I CA 1.206 62.503 61.300 -0.006 0.000 1.374 110 I CB -0.242 37.731 38.000 -0.044 0.000 1.057 110 I HN 0.060 nan 8.210 nan 0.000 0.413 111 R N 0.322 120.830 120.500 0.013 0.000 2.323 111 R HA -0.011 4.329 4.340 -0.000 0.000 0.198 111 R C 2.019 178.337 176.300 0.030 0.000 0.988 111 R CA 0.375 56.485 56.100 0.017 0.000 1.041 111 R CB -0.015 30.291 30.300 0.011 0.000 0.926 111 R HN 0.414 nan 8.270 nan 0.000 0.476 112 R N -0.335 120.190 120.500 0.041 0.000 2.175 112 R HA 0.068 4.408 4.340 -0.000 0.000 0.202 112 R C 1.616 177.956 176.300 0.068 0.000 1.018 112 R CA 0.472 56.601 56.100 0.048 0.000 1.029 112 R CB 0.198 30.526 30.300 0.047 0.000 0.959 112 R HN -0.140 nan 8.270 nan 0.000 0.480 113 K N 0.405 120.863 120.400 0.098 0.000 2.262 113 K HA 0.163 4.483 4.320 -0.000 0.000 0.200 113 K C 0.384 177.064 176.600 0.134 0.000 1.049 113 K CA 0.699 57.078 56.287 0.153 0.000 0.979 113 K CB 0.538 33.215 32.500 0.295 0.000 0.773 113 K HN 0.022 nan 8.250 nan 0.000 0.474 114 L N 1.720 122.996 121.223 0.088 0.000 2.843 114 L HA 0.289 4.629 4.340 -0.000 0.000 0.234 114 L C 0.777 177.675 176.870 0.046 0.000 1.264 114 L CA -0.565 54.315 54.840 0.066 0.000 1.052 114 L CB 0.406 42.490 42.059 0.041 0.000 1.372 114 L HN 0.014 nan 8.230 nan 0.000 0.466 115 R N 1.993 122.521 120.500 0.047 0.000 2.343 115 R HA 0.141 4.481 4.340 -0.000 0.000 0.182 115 R C 0.545 176.863 176.300 0.030 0.000 0.893 115 R CA 1.098 57.219 56.100 0.035 0.000 1.022 115 R CB -0.171 30.149 30.300 0.033 0.000 0.658 115 R HN 0.462 nan 8.270 nan 0.000 0.521 116 A N 1.106 123.943 122.820 0.029 0.000 2.495 116 A HA 0.096 4.415 4.320 -0.000 0.000 0.297 116 A C -1.318 176.281 177.584 0.025 0.000 1.036 116 A CA -0.686 51.366 52.037 0.026 0.000 0.982 116 A CB 0.896 19.908 19.000 0.020 0.000 1.476 116 A HN 0.315 nan 8.150 nan 0.000 0.393 117 D N 2.700 123.116 120.400 0.027 0.000 2.598 117 D HA 0.045 4.685 4.640 -0.000 0.000 0.231 117 D C 1.538 177.850 176.300 0.020 0.000 1.127 117 D CA 0.013 54.028 54.000 0.025 0.000 1.126 117 D CB -0.048 40.769 40.800 0.028 0.000 1.124 117 D HN 0.567 nan 8.370 nan 0.000 0.485 118 R N 1.406 121.917 120.500 0.018 0.000 2.140 118 R HA -0.246 4.094 4.340 -0.000 0.000 0.250 118 R C 2.030 178.338 176.300 0.013 0.000 1.150 118 R CA 1.441 57.550 56.100 0.015 0.000 0.966 118 R CB -0.165 30.142 30.300 0.012 0.000 0.869 118 R HN 0.365 nan 8.270 nan 0.000 0.445 119 K N 1.176 121.584 120.400 0.013 0.000 2.015 119 K HA -0.213 4.107 4.320 -0.000 0.000 0.216 119 K C 2.006 178.613 176.600 0.012 0.000 1.052 119 K CA 1.768 58.062 56.287 0.011 0.000 0.937 119 K CB -0.102 32.404 32.500 0.011 0.000 0.719 119 K HN 0.174 nan 8.250 nan 0.000 0.446 120 R N 0.111 120.619 120.500 0.015 0.000 2.237 120 R HA -0.056 4.284 4.340 -0.000 0.000 0.219 120 R C 2.219 178.530 176.300 0.017 0.000 1.080 120 R CA 0.619 56.728 56.100 0.016 0.000 0.995 120 R CB -0.096 30.217 30.300 0.021 0.000 0.875 120 R HN 0.312 nan 8.270 nan 0.000 0.462 121 I N 1.102 121.682 120.570 0.016 0.000 2.260 121 I HA -0.180 3.990 4.170 -0.000 0.000 0.237 121 I C 1.585 177.709 176.117 0.011 0.000 1.075 121 I CA 1.288 62.596 61.300 0.015 0.000 1.376 121 I CB -1.016 36.992 38.000 0.014 0.000 1.107 121 I HN 0.066 nan 8.210 nan 0.000 0.420 122 D N 1.088 121.494 120.400 0.010 0.000 2.354 122 D HA -0.197 4.443 4.640 -0.000 0.000 0.216 122 D C 1.731 178.035 176.300 0.007 0.000 0.970 122 D CA 0.704 54.709 54.000 0.008 0.000 0.905 122 D CB -0.052 40.753 40.800 0.007 0.000 0.903 122 D HN 0.633 nan 8.370 nan 0.000 0.508 123 Q N -0.204 119.601 119.800 0.008 0.000 2.204 123 Q HA 0.100 4.440 4.340 -0.000 0.000 0.209 123 Q C -0.100 175.904 176.000 0.007 0.000 0.861 123 Q CA 0.134 55.941 55.803 0.007 0.000 0.971 123 Q CB 0.548 29.290 28.738 0.007 0.000 1.095 123 Q HN -0.068 nan 8.270 nan 0.000 0.486 124 D N -0.070 120.334 120.400 0.008 0.000 2.482 124 D HA 0.081 4.721 4.640 -0.000 0.000 0.251 124 D C 1.216 177.520 176.300 0.006 0.000 1.073 124 D CA -0.094 53.911 54.000 0.008 0.000 0.892 124 D CB 0.507 41.314 40.800 0.010 0.000 1.202 124 D HN 0.001 nan 8.370 nan 0.000 0.496 125 R N 0.606 121.110 120.500 0.006 0.000 2.323 125 R HA 0.281 4.621 4.340 -0.000 0.000 0.198 125 R C 1.047 177.349 176.300 0.004 0.000 0.988 125 R CA 0.235 56.337 56.100 0.004 0.000 1.041 125 R CB -0.141 30.162 30.300 0.005 0.000 0.926 125 R HN 0.152 nan 8.270 nan 0.000 0.476 126 A N -0.327 122.496 122.820 0.004 0.000 2.192 126 A HA 0.331 4.651 4.320 -0.000 0.000 0.208 126 A C 1.692 179.278 177.584 0.003 0.000 1.220 126 A CA 0.487 52.526 52.037 0.003 0.000 0.900 126 A CB 0.275 19.277 19.000 0.004 0.000 0.937 126 A HN 0.158 nan 8.150 nan 0.000 0.487 127 A N 0.964 123.786 122.820 0.004 0.000 2.259 127 A HA 0.220 4.540 4.320 -0.000 0.000 0.208 127 A C 1.175 178.760 177.584 0.002 0.000 1.201 127 A CA 0.931 52.970 52.037 0.003 0.000 0.824 127 A CB -0.507 18.495 19.000 0.004 0.000 0.838 127 A HN 0.503 nan 8.150 nan 0.000 0.485 128 E N -0.221 119.980 120.200 0.002 0.000 2.533 128 E HA -0.074 4.276 4.350 -0.000 0.000 0.201 128 E C 0.838 177.439 176.600 0.001 0.000 1.097 128 E CA -0.023 56.377 56.400 0.001 0.000 0.887 128 E CB -0.784 28.917 29.700 0.001 0.000 0.855 128 E HN 0.297 nan 8.360 nan 0.000 0.540 129 R N 1.238 121.739 120.500 0.001 0.000 4.158 129 R HA -0.064 4.276 4.340 -0.000 0.000 0.269 129 R C 0.429 176.728 176.300 -0.001 0.000 0.622 129 R CA 0.642 56.742 56.100 0.000 0.000 0.964 129 R CB -0.879 29.421 30.300 -0.000 0.000 0.927 129 R HN 0.320 nan 8.270 nan 0.000 0.329 130 A N 4.358 127.178 122.820 -0.001 0.000 1.941 130 A HA 0.500 4.820 4.320 -0.000 0.000 0.214 130 A C 0.744 178.328 177.584 -0.001 0.000 1.368 130 A CA 0.429 52.465 52.037 -0.001 0.000 0.651 130 A CB -0.641 18.358 19.000 -0.001 0.000 1.064 130 A HN 1.413 nan 8.150 nan 0.000 0.492 131 A N -0.147 122.673 122.820 -0.001 0.000 1.495 131 A HA -0.154 4.166 4.320 -0.000 0.000 0.189 131 A C 0.247 177.830 177.584 -0.001 0.000 1.244 131 A CA 0.953 52.989 52.037 -0.001 0.000 0.636 131 A CB -1.582 17.418 19.000 -0.001 0.000 1.124 131 A HN 0.506 nan 8.150 nan 0.000 0.176 132 K N 1.393 121.792 120.400 -0.001 0.000 2.836 132 K HA 0.002 4.322 4.320 -0.000 0.000 0.236 132 K C 1.215 177.814 176.600 -0.001 0.000 1.015 132 K CA 0.573 56.859 56.287 -0.001 0.000 1.194 132 K CB 0.102 32.601 32.500 -0.001 0.000 1.002 132 K HN 0.729 nan 8.250 nan 0.000 0.479 133 E N 1.592 121.791 120.200 -0.001 0.000 2.396 133 E HA -0.155 4.195 4.350 -0.000 0.000 0.200 133 E C 0.082 176.681 176.600 -0.001 0.000 1.023 133 E CA 0.895 57.295 56.400 -0.001 0.000 0.857 133 E CB 0.040 29.739 29.700 -0.001 0.000 0.775 133 E HN 0.199 nan 8.360 nan 0.000 0.525 134 E N -1.131 119.069 120.200 -0.001 0.000 2.318 134 E HA 0.462 4.812 4.350 -0.000 0.000 0.265 134 E C -0.002 176.597 176.600 -0.002 0.000 1.069 134 E CA 0.631 57.030 56.400 -0.002 0.000 0.893 134 E CB 0.795 30.493 29.700 -0.002 0.000 1.076 134 E HN 0.115 nan 8.360 nan 0.000 0.414 135 A N 2.309 125.128 122.820 -0.002 0.000 2.887 135 A HA -0.253 4.067 4.320 -0.000 0.000 0.257 135 A C 0.941 178.524 177.584 -0.001 0.000 1.372 135 A CA 1.816 53.852 52.037 -0.001 0.000 0.879 135 A CB -1.948 17.051 19.000 -0.001 0.000 1.082 135 A HN 0.421 nan 8.150 nan 0.000 0.703 136 Q N -1.841 117.959 119.800 -0.001 0.000 1.892 136 Q HA 0.214 4.554 4.340 -0.000 0.000 0.200 136 Q C 0.066 176.066 176.000 -0.001 0.000 0.726 136 Q CA 0.670 56.473 55.803 -0.001 0.000 0.853 136 Q CB 0.565 29.303 28.738 -0.001 0.000 1.211 136 Q HN 0.343 nan 8.270 nan 0.000 0.420 137 K N 0.975 121.374 120.400 -0.001 0.000 2.847 137 K HA 0.800 5.120 4.320 -0.000 0.000 0.213 137 K C -1.021 175.578 176.600 -0.001 0.000 1.174 137 K CA 0.217 56.503 56.287 -0.001 0.000 1.095 137 K CB 0.860 33.359 32.500 -0.001 0.000 1.581 137 K HN 0.257 nan 8.250 nan 0.000 0.514 138 A N 0.000 122.819 122.820 -0.001 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486