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 1fjg_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.376 176.300 0.127 0.000 2.045 5 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 5 D CB 0.000 40.676 40.800 -0.206 0.000 0.688 6 F N 1.324 121.274 119.950 0.000 0.000 2.389 6 F HA 0.390 4.917 4.527 0.000 0.000 0.337 6 F C 1.064 176.867 175.800 0.004 0.000 1.112 6 F CA -0.400 57.601 58.000 0.001 0.000 1.192 6 F CB 1.439 40.440 39.000 0.000 0.000 1.185 6 F HN 0.178 nan 8.300 nan 0.000 0.552 7 E N 1.968 122.278 120.200 0.182 0.000 2.227 7 E HA 0.271 4.621 4.350 0.000 0.000 0.268 7 E C -1.468 175.161 176.600 0.049 0.000 0.907 7 E CA -0.666 55.788 56.400 0.089 0.000 0.786 7 E CB 1.573 31.306 29.700 0.054 0.000 1.191 7 E HN 0.596 nan 8.360 nan 0.000 0.411 8 E N 2.980 123.205 120.200 0.043 0.000 2.165 8 E HA 0.308 4.658 4.350 0.000 0.000 0.266 8 E C -1.092 175.516 176.600 0.015 0.000 0.889 8 E CA -0.676 55.740 56.400 0.026 0.000 0.756 8 E CB 1.835 31.560 29.700 0.041 0.000 1.131 8 E HN 0.253 nan 8.360 nan 0.000 0.411 9 K N 2.481 122.884 120.400 0.004 0.000 2.270 9 K HA 0.379 4.699 4.320 0.000 0.000 0.255 9 K C -0.497 176.107 176.600 0.007 0.000 0.936 9 K CA -0.892 55.396 56.287 0.003 0.000 0.809 9 K CB 1.704 34.200 32.500 -0.006 0.000 1.131 9 K HN 0.240 nan 8.250 nan 0.000 0.427 10 M N 5.886 125.491 119.600 0.009 0.000 2.261 10 M HA 0.098 4.578 4.480 0.000 0.000 0.349 10 M C 0.688 176.996 176.300 0.013 0.000 1.305 10 M CA -0.323 54.986 55.300 0.015 0.000 1.240 10 M CB 0.053 32.660 32.600 0.012 0.000 1.394 10 M HN 0.685 nan 8.290 nan 0.000 0.438 11 I N 4.370 124.949 120.570 0.015 0.000 2.127 11 I HA -0.162 4.008 4.170 0.000 0.000 0.241 11 I C 0.897 177.018 176.117 0.007 0.000 1.075 11 I CA 1.248 62.549 61.300 0.002 0.000 1.334 11 I CB -0.561 37.432 38.000 -0.011 0.000 1.040 11 I HN 0.547 nan 8.210 nan 0.000 0.405 12 L N -0.030 121.212 121.223 0.032 0.000 2.672 12 L HA 0.501 4.841 4.340 0.000 0.000 0.256 12 L C -1.123 175.799 176.870 0.087 0.000 0.946 12 L CA -1.057 53.808 54.840 0.042 0.000 0.889 12 L CB 1.438 43.508 42.059 0.018 0.000 1.441 12 L HN 0.165 nan 8.230 nan 0.000 0.418 13 I N 0.626 121.245 120.570 0.082 0.000 2.499 13 I HA 0.788 4.958 4.170 0.000 0.000 0.288 13 I C -0.359 175.828 176.117 0.116 0.000 1.048 13 I CA -0.697 60.672 61.300 0.115 0.000 1.062 13 I CB 2.172 40.232 38.000 0.100 0.000 1.238 13 I HN 0.916 nan 8.210 nan 0.000 0.426 14 R N 4.592 125.169 120.500 0.129 0.000 2.832 14 R HA 0.590 4.930 4.340 0.000 0.000 0.271 14 R C -0.031 176.273 176.300 0.006 0.000 0.996 14 R CA -1.014 55.128 56.100 0.071 0.000 0.977 14 R CB 2.016 32.355 30.300 0.066 0.000 1.168 14 R HN 0.643 nan 8.270 nan 0.000 0.482 15 R N 0.515 120.947 120.500 -0.113 0.000 2.140 15 R HA -0.014 4.326 4.340 0.000 0.000 0.213 15 R C -0.273 175.798 176.300 -0.382 0.000 1.059 15 R CA 1.394 57.247 56.100 -0.412 0.000 1.000 15 R CB -0.273 29.782 30.300 -0.408 0.000 0.910 15 R HN 0.985 nan 8.270 nan 0.000 0.455 16 T N -0.695 113.770 114.554 -0.147 0.000 0.541 16 T HA -0.200 4.150 4.350 0.000 0.000 0.774 16 T C -0.515 174.196 174.700 0.019 0.000 0.992 16 T CA 0.601 62.668 62.100 -0.055 0.000 4.077 16 T CB -0.155 68.691 68.868 -0.038 0.000 2.303 16 T HN 0.495 nan 8.240 nan 0.000 0.398 17 A N 4.188 127.042 122.820 0.055 0.000 2.539 17 A HA 0.996 5.316 4.320 0.000 0.000 0.272 17 A C 0.138 177.714 177.584 -0.014 0.000 1.286 17 A CA 0.016 52.089 52.037 0.060 0.000 0.792 17 A CB 1.643 20.709 19.000 0.111 0.000 1.355 17 A HN 1.466 nan 8.150 nan 0.000 0.472 18 R N 0.078 120.536 120.500 -0.069 0.000 3.321 18 R HA 0.232 4.572 4.340 0.000 0.000 0.285 18 R C -1.637 174.601 176.300 -0.104 0.000 1.149 18 R CA -0.559 55.502 56.100 -0.066 0.000 1.191 18 R CB 0.425 30.692 30.300 -0.055 0.000 1.276 18 R HN 0.690 nan 8.270 nan 0.000 0.429 19 M N 3.026 122.580 119.600 -0.076 0.000 2.248 19 M HA 0.188 4.668 4.480 0.000 0.000 0.337 19 M C -0.337 175.918 176.300 -0.074 0.000 1.121 19 M CA 0.993 56.244 55.300 -0.081 0.000 1.155 19 M CB 1.054 33.624 32.600 -0.050 0.000 1.514 19 M HN 0.647 nan 8.290 nan 0.000 0.452 20 Q N 0.678 120.430 119.800 -0.080 0.000 2.377 20 Q HA 0.519 4.859 4.340 0.000 0.000 0.279 20 Q C -0.909 175.059 176.000 -0.054 0.000 1.049 20 Q CA -0.825 54.940 55.803 -0.064 0.000 0.825 20 Q CB 1.933 30.626 28.738 -0.075 0.000 1.401 20 Q HN 0.792 nan 8.270 nan 0.000 0.404 21 A N 0.814 123.611 122.820 -0.039 0.000 2.507 21 A HA 0.426 4.746 4.320 0.000 0.000 0.281 21 A C 1.085 178.648 177.584 -0.035 0.000 1.154 21 A CA 1.382 53.400 52.037 -0.031 0.000 0.828 21 A CB -1.187 17.799 19.000 -0.023 0.000 1.069 21 A HN 1.024 nan 8.150 nan 0.000 0.522 22 G N 0.917 109.694 108.800 -0.038 0.000 2.624 22 G HA2 0.434 4.394 3.960 0.000 0.000 0.190 22 G HA3 0.434 4.394 3.960 0.000 0.000 0.190 22 G C 0.903 175.772 174.900 -0.051 0.000 1.008 22 G CA 0.485 45.562 45.100 -0.038 0.000 0.731 22 G HN 2.728 nan 8.290 nan 0.000 0.478 23 G N -0.768 107.988 108.800 -0.073 0.000 2.368 23 G HA2 0.471 4.431 3.960 0.000 0.000 0.302 23 G HA3 0.471 4.431 3.960 0.000 0.000 0.302 23 G C -1.086 173.709 174.900 -0.175 0.000 1.329 23 G CA -0.420 44.617 45.100 -0.105 0.000 0.935 23 G HN 0.592 nan 8.290 nan 0.000 0.590 24 R N -0.038 120.295 120.500 -0.279 0.000 2.308 24 R HA 0.506 4.846 4.340 0.000 0.000 0.305 24 R C 0.309 176.191 176.300 -0.697 0.000 1.053 24 R CA -0.566 55.255 56.100 -0.465 0.000 0.957 24 R CB 1.428 31.396 30.300 -0.553 0.000 1.022 24 R HN 0.460 nan 8.270 nan 0.000 0.461 25 R N 4.409 124.607 120.500 -0.504 0.000 2.247 25 R HA 0.194 4.534 4.340 0.000 0.000 0.329 25 R C -0.858 175.243 176.300 -0.332 0.000 1.014 25 R CA -0.331 55.545 56.100 -0.373 0.000 0.907 25 R CB 0.295 30.491 30.300 -0.172 0.000 1.146 25 R HN 0.436 nan 8.270 nan 0.000 0.499 26 F N 2.600 122.514 119.950 -0.060 0.000 2.406 26 F HA 0.372 4.899 4.527 0.000 0.000 0.327 26 F C 1.051 176.761 175.800 -0.149 0.000 1.153 26 F CA -0.175 57.736 58.000 -0.149 0.000 1.218 26 F CB 0.721 39.603 39.000 -0.196 0.000 1.215 26 F HN 0.354 nan 8.300 nan 0.000 0.570 27 R N 0.758 121.209 120.500 -0.082 0.000 2.781 27 R HA 0.611 4.951 4.340 0.000 0.000 0.269 27 R C -2.243 173.843 176.300 -0.355 0.000 1.025 27 R CA -0.749 55.312 56.100 -0.066 0.000 0.914 27 R CB 1.557 31.849 30.300 -0.014 0.000 1.236 27 R HN 0.524 nan 8.270 nan 0.000 0.465 28 F N -0.368 119.575 119.950 -0.011 0.000 2.551 28 F HA 0.590 5.117 4.527 0.000 0.000 0.316 28 F C 0.512 176.250 175.800 -0.103 0.000 1.089 28 F CA -0.619 57.358 58.000 -0.039 0.000 0.915 28 F CB 2.607 41.581 39.000 -0.044 0.000 1.186 28 F HN 0.609 nan 8.300 nan 0.000 0.456 29 G N 0.971 109.813 108.800 0.070 0.000 2.470 29 G HA2 0.717 4.677 3.960 0.000 0.000 0.320 29 G HA3 0.717 4.677 3.960 0.000 0.000 0.320 29 G C -1.725 173.189 174.900 0.024 0.000 1.245 29 G CA -0.854 44.190 45.100 -0.094 0.000 0.935 29 G HN 0.875 nan 8.290 nan 0.000 0.476 30 A N 2.546 125.298 122.820 -0.112 0.000 2.398 30 A HA 0.734 5.054 4.320 0.000 0.000 0.301 30 A C -0.874 176.829 177.584 0.198 0.000 1.041 30 A CA -0.530 51.541 52.037 0.058 0.000 0.711 30 A CB 1.413 20.407 19.000 -0.010 0.000 1.240 30 A HN 0.684 nan 8.150 nan 0.000 0.420 31 L N 2.884 124.277 121.223 0.283 0.000 2.295 31 L HA 0.653 4.993 4.340 0.000 0.000 0.285 31 L C -1.051 175.895 176.870 0.128 0.000 1.035 31 L CA -0.701 54.307 54.840 0.280 0.000 0.806 31 L CB 1.691 43.822 42.059 0.121 0.000 1.214 31 L HN 0.497 nan 8.230 nan 0.000 0.426 32 V N 4.705 124.689 119.914 0.115 0.000 2.638 32 V HA 0.417 4.537 4.120 0.000 0.000 0.306 32 V C -0.346 175.773 176.094 0.042 0.000 1.052 32 V CA -0.622 61.717 62.300 0.064 0.000 0.885 32 V CB 2.477 34.336 31.823 0.061 0.000 0.999 32 V HN 0.385 nan 8.190 nan 0.000 0.424 33 V N 5.344 125.264 119.914 0.009 0.000 2.435 33 V HA 0.599 4.719 4.120 0.000 0.000 0.290 33 V C -0.384 175.679 176.094 -0.051 0.000 1.030 33 V CA -0.547 61.738 62.300 -0.024 0.000 0.881 33 V CB 1.923 33.726 31.823 -0.032 0.000 0.983 33 V HN 0.589 nan 8.190 nan 0.000 0.445 34 V N 3.708 123.553 119.914 -0.114 0.000 2.483 34 V HA 0.940 5.060 4.120 0.000 0.000 0.297 34 V C 0.392 176.263 176.094 -0.373 0.000 1.027 34 V CA -0.038 62.144 62.300 -0.197 0.000 0.855 34 V CB 1.572 33.270 31.823 -0.208 0.000 0.995 34 V HN 1.052 nan 8.190 nan 0.000 0.424 35 G N 2.510 111.120 108.800 -0.317 0.000 2.695 35 G HA2 0.606 4.566 3.960 0.000 0.000 0.290 35 G HA3 0.606 4.566 3.960 0.000 0.000 0.290 35 G C -0.526 174.311 174.900 -0.104 0.000 1.410 35 G CA -0.028 44.883 45.100 -0.315 0.000 0.844 35 G HN 0.619 nan 8.290 nan 0.000 0.478 36 D N -1.917 118.491 120.400 0.013 0.000 2.441 36 D HA 0.063 4.703 4.640 0.000 0.000 0.210 36 D C 1.041 177.389 176.300 0.080 0.000 1.102 36 D CA -0.389 53.716 54.000 0.174 0.000 0.840 36 D CB 0.176 41.159 40.800 0.305 0.000 0.990 36 D HN 0.552 nan 8.370 nan 0.000 0.505 37 R N -1.063 119.455 120.500 0.030 0.000 3.878 37 R HA -0.186 4.154 4.340 0.000 0.000 0.330 37 R C 0.313 176.626 176.300 0.022 0.000 1.186 37 R CA 0.926 57.036 56.100 0.016 0.000 0.885 37 R CB -2.149 28.163 30.300 0.020 0.000 1.377 37 R HN 0.155 nan 8.270 nan 0.000 0.523 38 Q N -0.709 119.110 119.800 0.032 0.000 2.164 38 Q HA 0.276 4.616 4.340 0.000 0.000 0.226 38 Q C 0.962 176.975 176.000 0.022 0.000 0.813 38 Q CA 1.008 56.830 55.803 0.032 0.000 0.978 38 Q CB 1.766 30.535 28.738 0.051 0.000 1.149 38 Q HN 0.496 nan 8.270 nan 0.000 0.489 39 G N 0.515 109.321 108.800 0.010 0.000 2.148 39 G HA2 -0.146 3.814 3.960 0.000 0.000 0.157 39 G HA3 -0.146 3.814 3.960 0.000 0.000 0.157 39 G C -0.390 174.508 174.900 -0.003 0.000 1.012 39 G CA -0.621 44.479 45.100 -0.001 0.000 0.677 39 G HN 0.009 nan 8.290 nan 0.000 0.506 40 R N 0.382 120.879 120.500 -0.006 0.000 2.337 40 R HA 0.647 4.987 4.340 0.000 0.000 0.319 40 R C -0.439 175.779 176.300 -0.137 0.000 0.954 40 R CA -0.368 55.714 56.100 -0.030 0.000 0.840 40 R CB 1.952 32.294 30.300 0.069 0.000 1.164 40 R HN 0.336 nan 8.270 nan 0.000 0.472 41 V N 0.099 119.928 119.914 -0.142 0.000 2.876 41 V HA 0.854 4.974 4.120 0.000 0.000 0.312 41 V C 0.310 176.298 176.094 -0.175 0.000 1.085 41 V CA -1.147 61.049 62.300 -0.175 0.000 0.945 41 V CB 2.447 34.208 31.823 -0.104 0.000 1.017 41 V HN 0.820 nan 8.190 nan 0.000 0.428 42 G N 2.136 110.819 108.800 -0.195 0.000 2.701 42 G HA2 0.661 4.621 3.960 0.000 0.000 0.300 42 G HA3 0.661 4.621 3.960 0.000 0.000 0.300 42 G C -1.759 173.101 174.900 -0.066 0.000 1.410 42 G CA -0.548 44.471 45.100 -0.135 0.000 1.014 42 G HN 0.675 nan 8.290 nan 0.000 0.509 43 L N 2.006 123.225 121.223 -0.007 0.000 2.313 43 L HA 0.830 5.170 4.340 0.000 0.000 0.283 43 L C 0.173 177.120 176.870 0.128 0.000 1.013 43 L CA -0.676 54.196 54.840 0.054 0.000 0.816 43 L CB 1.806 43.908 42.059 0.072 0.000 1.236 43 L HN 0.697 nan 8.230 nan 0.000 0.419 44 G N 3.192 112.095 108.800 0.171 0.000 2.662 44 G HA2 0.531 4.491 3.960 0.000 0.000 0.302 44 G HA3 0.531 4.491 3.960 0.000 0.000 0.302 44 G C -2.129 172.964 174.900 0.321 0.000 1.389 44 G CA -0.293 44.968 45.100 0.268 0.000 0.998 44 G HN 0.356 nan 8.290 nan 0.000 0.502 45 F N 2.380 122.429 119.950 0.164 0.000 2.577 45 F HA 0.716 5.243 4.527 0.000 0.000 0.344 45 F C 0.119 175.899 175.800 -0.033 0.000 1.145 45 F CA -1.108 56.938 58.000 0.077 0.000 0.996 45 F CB 1.812 40.897 39.000 0.141 0.000 1.248 45 F HN 0.669 nan 8.300 nan 0.000 0.447 46 G N 4.672 113.142 108.800 -0.549 0.000 2.566 46 G HA2 0.613 4.573 3.960 0.000 0.000 0.311 46 G HA3 0.613 4.573 3.960 0.000 0.000 0.311 46 G C -1.620 172.938 174.900 -0.571 0.000 1.322 46 G CA -0.865 43.820 45.100 -0.691 0.000 0.969 46 G HN 0.432 nan 8.290 nan 0.000 0.490 47 K N 0.001 120.138 120.400 -0.439 0.000 2.221 47 K HA 0.925 5.245 4.320 0.000 0.000 0.243 47 K C -0.100 176.418 176.600 -0.138 0.000 0.968 47 K CA -0.408 55.721 56.287 -0.263 0.000 0.846 47 K CB 2.412 34.785 32.500 -0.210 0.000 1.141 47 K HN 0.957 nan 8.250 nan 0.000 0.434 48 A N 0.704 123.503 122.820 -0.034 0.000 2.567 48 A HA 0.445 4.765 4.320 0.000 0.000 0.291 48 A C -2.371 175.282 177.584 0.116 0.000 1.048 48 A CA -1.055 50.986 52.037 0.007 0.000 0.661 48 A CB 0.425 19.404 19.000 -0.035 0.000 1.288 48 A HN 0.487 nan 8.150 nan 0.000 0.424 49 P HA -0.081 nan 4.420 nan 0.000 0.218 49 P C 0.220 177.662 177.300 0.235 0.000 1.148 49 P CA 1.400 64.608 63.100 0.179 0.000 0.822 49 P CB 0.249 32.007 31.700 0.096 0.000 0.784 50 E N -1.502 118.726 120.200 0.046 0.000 2.227 50 E HA 0.219 4.569 4.350 0.000 0.000 0.268 50 E C 1.040 177.447 176.600 -0.322 0.000 0.907 50 E CA -0.838 55.453 56.400 -0.182 0.000 0.786 50 E CB 2.319 31.938 29.700 -0.135 0.000 1.191 50 E HN -0.346 nan 8.360 nan 0.000 0.411 51 V N 3.456 122.953 119.914 -0.696 0.000 2.231 51 V HA -0.243 3.877 4.120 0.000 0.000 0.250 51 V C -1.135 174.827 176.094 -0.220 0.000 1.058 51 V CA 2.239 64.242 62.300 -0.496 0.000 1.022 51 V CB -1.238 30.275 31.823 -0.518 0.000 0.640 51 V HN 0.657 nan 8.190 nan 0.000 0.445 52 P HA -0.191 nan 4.420 nan 0.000 0.214 52 P C 1.967 179.213 177.300 -0.090 0.000 1.169 52 P CA 1.621 64.653 63.100 -0.112 0.000 0.908 52 P CB -0.147 31.493 31.700 -0.100 0.000 0.791 53 L N -1.402 119.766 121.223 -0.091 0.000 2.089 53 L HA -0.288 4.052 4.340 0.000 0.000 0.213 53 L C 2.433 179.250 176.870 -0.088 0.000 1.079 53 L CA 1.867 56.663 54.840 -0.074 0.000 0.758 53 L CB -1.209 40.813 42.059 -0.062 0.000 0.891 53 L HN -0.007 nan 8.230 nan 0.000 0.433 54 A N -0.348 122.416 122.820 -0.094 0.000 1.841 54 A HA -0.144 4.176 4.320 0.000 0.000 0.214 54 A C 2.309 179.820 177.584 -0.121 0.000 1.195 54 A CA 1.750 53.716 52.037 -0.119 0.000 0.611 54 A CB -0.961 17.995 19.000 -0.073 0.000 0.835 54 A HN 0.144 nan 8.150 nan 0.000 0.443 55 V N -0.089 119.777 119.914 -0.081 0.000 2.317 55 V HA -0.338 3.782 4.120 0.000 0.000 0.251 55 V C 2.800 178.877 176.094 -0.027 0.000 1.065 55 V CA 2.499 64.770 62.300 -0.048 0.000 1.049 55 V CB -0.901 30.900 31.823 -0.037 0.000 0.651 55 V HN 0.575 nan 8.190 nan 0.000 0.450 56 Q N 0.076 119.859 119.800 -0.028 0.000 2.020 56 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 56 Q C 2.315 178.335 176.000 0.033 0.000 0.982 56 Q CA 1.929 57.739 55.803 0.012 0.000 0.838 56 Q CB -0.522 28.216 28.738 0.000 0.000 0.899 56 Q HN 0.615 nan 8.270 nan 0.000 0.423 57 K N -0.537 119.833 120.400 -0.050 0.000 2.113 57 K HA -0.184 4.136 4.320 0.000 0.000 0.208 57 K C 1.793 178.313 176.600 -0.133 0.000 1.047 57 K CA 1.226 57.449 56.287 -0.106 0.000 0.928 57 K CB -0.170 32.163 32.500 -0.279 0.000 0.716 57 K HN 0.214 nan 8.250 nan 0.000 0.446 58 A N 0.736 123.470 122.820 -0.143 0.000 1.845 58 A HA -0.092 4.228 4.320 0.000 0.000 0.215 58 A C 2.400 180.048 177.584 0.107 0.000 1.195 58 A CA 1.979 53.973 52.037 -0.071 0.000 0.616 58 A CB -1.459 17.513 19.000 -0.046 0.000 0.832 58 A HN 0.528 nan 8.150 nan 0.000 0.443 59 G N -1.676 107.187 108.800 0.105 0.000 2.476 59 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 59 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 59 G C 1.553 176.561 174.900 0.180 0.000 1.164 59 G CA 1.418 46.592 45.100 0.124 0.000 0.768 59 G HN 0.606 nan 8.290 nan 0.000 0.560 60 Y N 0.399 120.782 120.300 0.138 0.000 2.081 60 Y HA -0.278 4.272 4.550 0.000 0.000 0.280 60 Y C 2.690 178.746 175.900 0.261 0.000 1.163 60 Y CA 2.030 60.243 58.100 0.189 0.000 1.135 60 Y CB -0.421 38.167 38.460 0.213 0.000 0.970 60 Y HN 0.234 nan 8.280 nan 0.000 0.498 61 Y N -0.127 120.288 120.300 0.191 0.000 2.128 61 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 61 Y C 2.706 178.613 175.900 0.013 0.000 1.154 61 Y CA 0.956 59.125 58.100 0.115 0.000 1.149 61 Y CB -1.458 37.098 38.460 0.161 0.000 0.976 61 Y HN 0.290 nan 8.280 nan 0.000 0.505 62 A N 0.003 122.941 122.820 0.195 0.000 1.865 62 A HA -0.275 4.045 4.320 0.000 0.000 0.217 62 A C 2.340 179.920 177.584 -0.008 0.000 1.191 62 A CA 2.109 54.192 52.037 0.077 0.000 0.623 62 A CB -0.822 18.209 19.000 0.052 0.000 0.826 62 A HN 0.393 nan 8.150 nan 0.000 0.444 63 R N -0.851 119.639 120.500 -0.016 0.000 2.200 63 R HA -0.080 4.260 4.340 0.000 0.000 0.234 63 R C 1.631 177.901 176.300 -0.051 0.000 1.127 63 R CA 1.108 57.205 56.100 -0.005 0.000 0.989 63 R CB -0.056 30.265 30.300 0.035 0.000 0.869 63 R HN 0.349 nan 8.270 nan 0.000 0.459 64 R N -0.341 120.087 120.500 -0.119 0.000 2.310 64 R HA 0.056 4.396 4.340 0.000 0.000 0.202 64 R C 0.011 176.268 176.300 -0.072 0.000 0.933 64 R CA 0.231 56.253 56.100 -0.130 0.000 1.054 64 R CB -0.219 29.953 30.300 -0.213 0.000 0.985 64 R HN 0.079 nan 8.270 nan 0.000 0.489 65 N N 0.691 119.363 118.700 -0.045 0.000 2.750 65 N HA 0.121 4.861 4.740 0.000 0.000 0.253 65 N C -0.858 174.628 175.510 -0.040 0.000 1.408 65 N CA -0.090 52.939 53.050 -0.034 0.000 0.780 65 N CB 0.455 38.933 38.487 -0.016 0.000 1.191 65 N HN -0.211 nan 8.380 nan 0.000 0.511 66 M N 1.068 120.645 119.600 -0.038 0.000 2.409 66 M HA 0.514 4.994 4.480 0.000 0.000 0.329 66 M C -0.384 175.895 176.300 -0.035 0.000 1.180 66 M CA -1.003 54.267 55.300 -0.050 0.000 1.053 66 M CB 1.611 34.195 32.600 -0.026 0.000 1.586 66 M HN -0.031 nan 8.290 nan 0.000 0.461 67 V N 1.299 121.188 119.914 -0.043 0.000 2.680 67 V HA 0.300 4.420 4.120 0.000 0.000 0.309 67 V C -0.477 175.602 176.094 -0.024 0.000 1.052 67 V CA -0.668 61.614 62.300 -0.028 0.000 0.908 67 V CB 2.223 34.028 31.823 -0.031 0.000 1.001 67 V HN 0.807 nan 8.190 nan 0.000 0.431 68 E N 2.761 122.954 120.200 -0.011 0.000 1.998 68 E HA 0.338 4.688 4.350 0.000 0.000 0.257 68 E C -0.707 175.888 176.600 -0.009 0.000 1.038 68 E CA -0.201 56.196 56.400 -0.004 0.000 0.869 68 E CB 0.724 30.427 29.700 0.005 0.000 1.135 68 E HN 0.440 nan 8.360 nan 0.000 0.430 69 V N 6.478 126.382 119.914 -0.017 0.000 2.450 69 V HA 0.102 4.222 4.120 0.000 0.000 0.281 69 V C -1.839 174.243 176.094 -0.020 0.000 1.019 69 V CA -1.066 61.219 62.300 -0.024 0.000 1.062 69 V CB 0.726 32.531 31.823 -0.031 0.000 0.979 69 V HN 0.618 nan 8.190 nan 0.000 0.477 70 P HA 0.202 nan 4.420 nan 0.000 0.235 70 P C 0.252 177.536 177.300 -0.027 0.000 1.765 70 P CA -0.064 63.025 63.100 -0.019 0.000 1.034 70 P CB -0.020 31.671 31.700 -0.016 0.000 1.984 71 L N 0.650 121.859 121.223 -0.022 0.000 2.473 71 L HA -0.005 4.335 4.340 0.000 0.000 0.280 71 L C 1.057 177.916 176.870 -0.018 0.000 1.266 71 L CA 0.857 55.683 54.840 -0.023 0.000 0.824 71 L CB 0.144 42.194 42.059 -0.015 0.000 1.091 71 L HN 0.293 nan 8.230 nan 0.000 0.534 72 Q N 2.355 122.144 119.800 -0.017 0.000 3.782 72 Q HA 0.065 4.405 4.340 0.000 0.000 0.173 72 Q C -0.631 175.363 176.000 -0.009 0.000 0.841 72 Q CA -0.161 55.635 55.803 -0.011 0.000 0.810 72 Q CB 0.231 28.961 28.738 -0.013 0.000 1.481 72 Q HN 0.769 nan 8.270 nan 0.000 0.465 73 N N 1.535 120.231 118.700 -0.006 0.000 2.814 73 N HA -0.215 4.525 4.740 0.000 0.000 0.247 73 N C 0.588 176.094 175.510 -0.007 0.000 1.089 73 N CA 0.797 53.844 53.050 -0.004 0.000 0.682 73 N CB -0.959 37.527 38.487 -0.003 0.000 0.970 73 N HN 1.052 nan 8.380 nan 0.000 0.554 74 G N -1.344 107.451 108.800 -0.008 0.000 2.245 74 G HA2 -0.354 3.606 3.960 0.000 0.000 0.264 74 G HA3 -0.354 3.606 3.960 0.000 0.000 0.264 74 G C 0.298 175.189 174.900 -0.015 0.000 0.985 74 G CA 1.382 46.476 45.100 -0.010 0.000 0.625 74 G HN 0.681 nan 8.290 nan 0.000 0.536 75 T N -0.597 113.947 114.554 -0.018 0.000 2.718 75 T HA 0.741 5.091 4.350 0.000 0.000 0.267 75 T C -0.236 174.440 174.700 -0.040 0.000 0.957 75 T CA -0.439 61.646 62.100 -0.026 0.000 1.025 75 T CB 0.981 69.837 68.868 -0.021 0.000 1.355 75 T HN 0.336 nan 8.240 nan 0.000 0.572 76 I N 2.634 123.170 120.570 -0.056 0.000 2.441 76 I HA 0.330 4.500 4.170 0.000 0.000 0.295 76 I C -1.221 174.827 176.117 -0.116 0.000 0.994 76 I CA -2.528 58.714 61.300 -0.097 0.000 1.144 76 I CB 2.528 40.453 38.000 -0.124 0.000 1.314 76 I HN 0.550 nan 8.210 nan 0.000 0.445 77 P HA -0.209 nan 4.420 nan 0.000 0.219 77 P C -0.354 176.930 177.300 -0.027 0.000 1.151 77 P CA 1.901 64.951 63.100 -0.084 0.000 0.850 77 P CB -0.132 31.526 31.700 -0.068 0.000 0.784 78 H N -4.587 114.485 119.070 0.002 0.000 2.849 78 H HA 0.556 5.112 4.556 0.000 0.000 0.271 78 H C -1.150 174.180 175.328 0.003 0.000 1.461 78 H CA -1.196 54.854 56.048 0.003 0.000 1.146 78 H CB -0.303 29.461 29.762 0.003 0.000 1.834 78 H HN -0.272 nan 8.280 nan 0.000 0.555 79 E N 0.735 121.090 120.200 0.259 0.000 2.242 79 E HA 0.565 4.915 4.350 0.000 0.000 0.275 79 E C -0.570 176.186 176.600 0.260 0.000 1.002 79 E CA -0.703 55.796 56.400 0.164 0.000 0.841 79 E CB 1.313 31.070 29.700 0.095 0.000 1.109 79 E HN 0.664 nan 8.360 nan 0.000 0.394 80 I N -2.311 118.343 120.570 0.140 0.000 3.095 80 I HA 0.581 4.751 4.170 0.000 0.000 0.310 80 I C -0.820 175.339 176.117 0.069 0.000 1.196 80 I CA -1.136 60.239 61.300 0.126 0.000 0.985 80 I CB 2.013 40.093 38.000 0.134 0.000 1.250 80 I HN 0.385 nan 8.210 nan 0.000 0.446 81 E N 1.618 121.854 120.200 0.060 0.000 2.274 81 E HA 0.697 5.047 4.350 0.000 0.000 0.269 81 E C -1.674 174.956 176.600 0.051 0.000 0.891 81 E CA -0.791 55.637 56.400 0.046 0.000 0.784 81 E CB 3.028 32.750 29.700 0.037 0.000 1.225 81 E HN 0.419 nan 8.360 nan 0.000 0.412 82 V N 2.828 122.776 119.914 0.056 0.000 2.604 82 V HA 0.263 4.383 4.120 0.000 0.000 0.305 82 V C -0.629 175.518 176.094 0.088 0.000 1.043 82 V CA -0.648 61.695 62.300 0.073 0.000 0.888 82 V CB 2.035 33.907 31.823 0.083 0.000 0.995 82 V HN 0.631 nan 8.190 nan 0.000 0.429 83 E N 3.974 124.228 120.200 0.090 0.000 2.092 83 E HA 0.382 4.732 4.350 0.000 0.000 0.271 83 E C -1.505 175.177 176.600 0.137 0.000 0.919 83 E CA -0.348 56.107 56.400 0.092 0.000 0.760 83 E CB 1.874 31.601 29.700 0.044 0.000 1.106 83 E HN 0.515 nan 8.360 nan 0.000 0.408 84 F N 3.321 123.288 119.950 0.030 0.000 2.427 84 F HA 0.483 5.010 4.527 0.000 0.000 0.348 84 F C 0.825 176.649 175.800 0.039 0.000 1.125 84 F CA 0.310 58.338 58.000 0.046 0.000 0.989 84 F CB 0.749 39.797 39.000 0.081 0.000 1.165 84 F HN 0.687 nan 8.300 nan 0.000 0.442 85 G N 4.013 112.587 108.800 -0.377 0.000 2.583 85 G HA2 -0.274 3.686 3.960 0.000 0.000 0.292 85 G HA3 -0.274 3.686 3.960 0.000 0.000 0.292 85 G C 0.674 175.540 174.900 -0.057 0.000 1.203 85 G CA 0.215 45.187 45.100 -0.214 0.000 0.987 85 G HN 1.529 nan 8.290 nan 0.000 0.554 86 A N -0.304 122.514 122.820 -0.004 0.000 2.307 86 A HA 0.638 4.958 4.320 0.000 0.000 0.218 86 A C 1.178 178.782 177.584 0.032 0.000 1.228 86 A CA 1.568 53.609 52.037 0.007 0.000 0.857 86 A CB -0.099 18.904 19.000 0.005 0.000 0.897 86 A HN 1.367 nan 8.150 nan 0.000 0.495 87 S N 0.316 116.057 115.700 0.069 0.000 2.508 87 S HA 0.493 4.963 4.470 0.000 0.000 0.284 87 S C -0.250 174.402 174.600 0.088 0.000 1.192 87 S CA -0.536 57.712 58.200 0.081 0.000 1.070 87 S CB 1.506 64.773 63.200 0.111 0.000 1.004 87 S HN 0.458 nan 8.310 nan 0.000 0.493 88 K N 2.446 122.880 120.400 0.057 0.000 2.316 88 K HA 0.583 4.903 4.320 0.000 0.000 0.251 88 K C -1.551 175.074 176.600 0.041 0.000 0.934 88 K CA -0.665 55.653 56.287 0.053 0.000 0.802 88 K CB 0.983 33.505 32.500 0.036 0.000 1.171 88 K HN 0.423 nan 8.250 nan 0.000 0.426 89 I N 4.322 124.918 120.570 0.043 0.000 2.582 89 I HA 0.382 4.552 4.170 0.000 0.000 0.292 89 I C -1.360 174.773 176.117 0.026 0.000 1.066 89 I CA -0.876 60.440 61.300 0.027 0.000 1.053 89 I CB 2.086 40.099 38.000 0.022 0.000 1.241 89 I HN 0.364 nan 8.210 nan 0.000 0.421 90 V N 7.612 127.537 119.914 0.018 0.000 2.487 90 V HA 0.515 4.635 4.120 0.000 0.000 0.298 90 V C -0.289 175.812 176.094 0.012 0.000 1.028 90 V CA -0.620 61.691 62.300 0.019 0.000 0.860 90 V CB 2.040 33.874 31.823 0.018 0.000 0.991 90 V HN 0.450 nan 8.190 nan 0.000 0.427 91 L N 4.462 125.693 121.223 0.013 0.000 2.341 91 L HA 0.691 5.031 4.340 0.000 0.000 0.278 91 L C -0.341 176.533 176.870 0.006 0.000 1.005 91 L CA -0.542 54.299 54.840 0.001 0.000 0.818 91 L CB 1.971 44.022 42.059 -0.013 0.000 1.259 91 L HN 0.543 nan 8.230 nan 0.000 0.418 92 K N 4.449 124.849 120.400 -0.000 0.000 2.443 92 K HA 0.525 4.845 4.320 0.000 0.000 0.252 92 K C -2.657 173.940 176.600 -0.006 0.000 0.933 92 K CA -1.739 54.551 56.287 0.005 0.000 0.792 92 K CB 2.664 35.170 32.500 0.010 0.000 1.185 92 K HN 0.193 nan 8.250 nan 0.000 0.425 93 P HA 0.172 nan 4.420 nan 0.000 0.272 93 P C -1.386 175.912 177.300 -0.005 0.000 1.223 93 P CA -0.321 62.771 63.100 -0.013 0.000 0.784 93 P CB 1.398 33.091 31.700 -0.013 0.000 0.923 94 A N 1.247 124.062 122.820 -0.007 0.000 2.539 94 A HA 0.699 5.019 4.320 0.000 0.000 0.296 94 A C -0.498 177.084 177.584 -0.004 0.000 1.073 94 A CA -0.682 51.353 52.037 -0.004 0.000 0.700 94 A CB 1.307 20.304 19.000 -0.004 0.000 1.296 94 A HN 0.579 nan 8.150 nan 0.000 0.405 95 A N 1.309 124.128 122.820 -0.001 0.000 2.346 95 A HA 0.686 5.006 4.320 0.000 0.000 0.252 95 A C -2.462 175.120 177.584 -0.002 0.000 1.089 95 A CA -1.188 50.848 52.037 -0.001 0.000 0.797 95 A CB -0.709 18.292 19.000 0.000 0.000 1.047 95 A HN 0.537 nan 8.150 nan 0.000 0.494 96 P HA 0.307 nan 4.420 nan 0.000 0.267 96 P C 0.920 178.219 177.300 -0.002 0.000 1.200 96 P CA 1.767 64.866 63.100 -0.002 0.000 0.772 96 P CB 0.653 32.352 31.700 -0.001 0.000 0.855 97 G N 1.143 109.942 108.800 -0.002 0.000 2.195 97 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 97 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 97 G C 1.132 176.031 174.900 -0.002 0.000 0.984 97 G CA 0.580 45.679 45.100 -0.002 0.000 0.633 97 G HN 0.484 nan 8.290 nan 0.000 0.525 98 T N 0.440 114.992 114.554 -0.003 0.000 2.851 98 T HA 0.421 4.771 4.350 0.000 0.000 0.262 98 T C 1.817 176.514 174.700 -0.004 0.000 1.043 98 T CA 2.186 64.285 62.100 -0.003 0.000 1.140 98 T CB -0.368 68.498 68.868 -0.004 0.000 0.872 98 T HN 2.245 nan 8.240 nan 0.000 0.446 99 G N 0.362 109.159 108.800 -0.005 0.000 2.710 99 G HA2 -0.134 3.826 3.960 0.000 0.000 0.668 99 G HA3 -0.134 3.826 3.960 0.000 0.000 0.668 99 G C -0.630 174.265 174.900 -0.008 0.000 1.320 99 G CA -0.659 44.438 45.100 -0.006 0.000 0.860 99 G HN 0.423 nan 8.290 nan 0.000 0.538 100 V N 0.948 120.857 119.914 -0.009 0.000 2.322 100 V HA 0.392 4.512 4.120 0.000 0.000 0.258 100 V C 0.954 177.042 176.094 -0.010 0.000 1.074 100 V CA -0.176 62.118 62.300 -0.011 0.000 0.909 100 V CB 0.707 32.523 31.823 -0.012 0.000 1.090 100 V HN 0.543 nan 8.190 nan 0.000 0.486 101 I N 5.133 125.698 120.570 -0.009 0.000 2.256 101 I HA 0.651 4.821 4.170 0.000 0.000 0.294 101 I C 0.498 176.609 176.117 -0.009 0.000 1.127 101 I CA 0.285 61.580 61.300 -0.008 0.000 1.247 101 I CB 0.379 38.375 38.000 -0.006 0.000 1.460 101 I HN 0.737 nan 8.210 nan 0.000 0.511 102 A N 4.312 127.125 122.820 -0.010 0.000 2.566 102 A HA 0.739 5.059 4.320 0.000 0.000 0.290 102 A C -0.301 177.275 177.584 -0.013 0.000 1.071 102 A CA -0.489 51.540 52.037 -0.012 0.000 0.658 102 A CB 0.602 19.593 19.000 -0.015 0.000 1.285 102 A HN 0.578 nan 8.150 nan 0.000 0.427 103 G N -0.614 108.177 108.800 -0.015 0.000 2.569 103 G HA2 0.578 4.538 3.960 0.000 0.000 0.249 103 G HA3 0.578 4.538 3.960 0.000 0.000 0.249 103 G C 1.214 176.102 174.900 -0.021 0.000 1.216 103 G CA 0.494 45.584 45.100 -0.017 0.000 0.845 103 G HN 1.983 nan 8.290 nan 0.000 0.568 104 A N 0.749 123.557 122.820 -0.021 0.000 1.909 104 A HA -0.169 4.151 4.320 0.000 0.000 0.221 104 A C 2.608 180.175 177.584 -0.029 0.000 1.223 104 A CA 2.555 54.579 52.037 -0.022 0.000 0.658 104 A CB -0.950 18.038 19.000 -0.020 0.000 0.831 104 A HN 0.705 nan 8.150 nan 0.000 0.462 105 V N 0.386 120.278 119.914 -0.038 0.000 2.233 105 V HA -0.192 3.928 4.120 0.000 0.000 0.247 105 V C 0.041 176.107 176.094 -0.047 0.000 1.050 105 V CA 2.631 64.900 62.300 -0.051 0.000 1.010 105 V CB -1.707 30.072 31.823 -0.072 0.000 0.637 105 V HN 0.412 nan 8.190 nan 0.000 0.444 106 P HA -0.156 nan 4.420 nan 0.000 0.217 106 P C 1.667 178.948 177.300 -0.031 0.000 1.150 106 P CA 1.458 64.537 63.100 -0.036 0.000 0.832 106 P CB -0.091 31.592 31.700 -0.028 0.000 0.787 107 R N 0.449 120.932 120.500 -0.027 0.000 2.109 107 R HA -0.169 4.171 4.340 0.000 0.000 0.227 107 R C 2.134 178.419 176.300 -0.025 0.000 1.132 107 R CA 2.188 58.275 56.100 -0.023 0.000 0.907 107 R CB -1.340 28.949 30.300 -0.019 0.000 0.825 107 R HN 0.009 nan 8.270 nan 0.000 0.432 108 A N 1.226 124.031 122.820 -0.025 0.000 1.929 108 A HA -0.258 4.062 4.320 0.000 0.000 0.221 108 A C 2.334 179.900 177.584 -0.031 0.000 1.211 108 A CA 2.274 54.297 52.037 -0.024 0.000 0.657 108 A CB -0.922 18.064 19.000 -0.023 0.000 0.827 108 A HN 0.539 nan 8.150 nan 0.000 0.462 109 I N -0.713 119.836 120.570 -0.036 0.000 2.127 109 I HA -0.283 3.887 4.170 0.000 0.000 0.241 109 I C 2.470 178.563 176.117 -0.040 0.000 1.075 109 I CA 1.522 62.797 61.300 -0.041 0.000 1.334 109 I CB -0.448 37.526 38.000 -0.042 0.000 1.040 109 I HN 0.322 nan 8.210 nan 0.000 0.405 110 L N 0.342 121.544 121.223 -0.035 0.000 2.079 110 L HA -0.231 4.109 4.340 0.000 0.000 0.210 110 L C 2.546 179.399 176.870 -0.029 0.000 1.081 110 L CA 1.487 56.308 54.840 -0.032 0.000 0.752 110 L CB -0.626 41.416 42.059 -0.028 0.000 0.896 110 L HN 0.313 nan 8.230 nan 0.000 0.433 111 E N 0.174 120.359 120.200 -0.025 0.000 2.015 111 E HA -0.197 4.153 4.350 0.000 0.000 0.191 111 E C 2.257 178.844 176.600 -0.022 0.000 0.991 111 E CA 1.018 57.406 56.400 -0.020 0.000 0.802 111 E CB -0.181 29.509 29.700 -0.016 0.000 0.759 111 E HN 0.434 nan 8.360 nan 0.000 0.447 112 L N 0.640 121.845 121.223 -0.030 0.000 2.353 112 L HA -0.101 4.239 4.340 0.000 0.000 0.220 112 L C 2.373 179.214 176.870 -0.048 0.000 1.133 112 L CA 0.588 55.405 54.840 -0.039 0.000 0.798 112 L CB -0.573 41.450 42.059 -0.060 0.000 0.922 112 L HN 0.146 nan 8.230 nan 0.000 0.445 113 A N -0.170 122.624 122.820 -0.045 0.000 2.168 113 A HA 0.168 4.488 4.320 0.000 0.000 0.215 113 A C 1.880 179.447 177.584 -0.028 0.000 1.152 113 A CA 1.049 53.059 52.037 -0.044 0.000 0.716 113 A CB -0.348 18.626 19.000 -0.042 0.000 0.794 113 A HN 0.537 nan 8.150 nan 0.000 0.465 114 G N -1.986 106.801 108.800 -0.020 0.000 2.157 114 G HA2 -0.182 3.778 3.960 0.000 0.000 0.239 114 G HA3 -0.182 3.778 3.960 0.000 0.000 0.239 114 G C 0.189 175.081 174.900 -0.013 0.000 0.982 114 G CA 0.074 45.168 45.100 -0.010 0.000 0.650 114 G HN 0.731 nan 8.290 nan 0.000 0.527 115 V N 0.324 120.226 119.914 -0.019 0.000 2.686 115 V HA 0.593 4.713 4.120 0.000 0.000 0.295 115 V C 1.384 177.469 176.094 -0.015 0.000 1.055 115 V CA 1.352 63.640 62.300 -0.020 0.000 1.050 115 V CB 1.552 33.360 31.823 -0.025 0.000 0.984 115 V HN 0.366 nan 8.190 nan 0.000 0.482 116 T N 0.963 115.509 114.554 -0.013 0.000 2.969 116 T HA 0.174 4.524 4.350 0.000 0.000 0.258 116 T C -0.090 174.604 174.700 -0.010 0.000 0.962 116 T CA 0.069 62.163 62.100 -0.010 0.000 0.903 116 T CB 0.098 68.962 68.868 -0.007 0.000 1.177 116 T HN 0.782 nan 8.240 nan 0.000 0.511 117 D N 1.398 121.791 120.400 -0.012 0.000 2.375 117 D HA 0.423 5.063 4.640 0.000 0.000 0.241 117 D C -1.022 175.270 176.300 -0.013 0.000 1.361 117 D CA -0.148 53.845 54.000 -0.010 0.000 0.995 117 D CB 1.585 42.380 40.800 -0.008 0.000 1.312 117 D HN 0.366 nan 8.370 nan 0.000 0.576 118 I N 1.084 121.647 120.570 -0.013 0.000 2.913 118 I HA 0.368 4.538 4.170 0.000 0.000 0.302 118 I C -0.803 175.307 176.117 -0.010 0.000 1.246 118 I CA -0.884 60.407 61.300 -0.014 0.000 1.010 118 I CB 2.979 40.967 38.000 -0.020 0.000 1.259 118 I HN 0.029 nan 8.210 nan 0.000 0.434 119 L N 3.343 124.561 121.223 -0.008 0.000 2.287 119 L HA 0.550 4.890 4.340 0.000 0.000 0.287 119 L C -0.270 176.598 176.870 -0.004 0.000 1.022 119 L CA -0.158 54.679 54.840 -0.005 0.000 0.814 119 L CB 1.772 43.830 42.059 -0.001 0.000 1.217 119 L HN 0.576 nan 8.230 nan 0.000 0.420 120 T N 2.064 116.615 114.554 -0.005 0.000 2.930 120 T HA 0.660 5.010 4.350 0.000 0.000 0.290 120 T C -1.073 173.626 174.700 -0.002 0.000 1.052 120 T CA -0.675 61.422 62.100 -0.004 0.000 1.017 120 T CB 2.057 70.920 68.868 -0.009 0.000 1.137 120 T HN 0.316 nan 8.240 nan 0.000 0.511 121 K N 2.065 122.465 120.400 0.000 0.000 2.592 121 K HA 0.244 4.564 4.320 0.000 0.000 0.265 121 K C -1.488 175.113 176.600 0.003 0.000 1.006 121 K CA -0.227 56.060 56.287 0.001 0.000 0.907 121 K CB 1.054 33.556 32.500 0.004 0.000 1.309 121 K HN 0.570 nan 8.250 nan 0.000 0.452 122 E N 3.927 124.127 120.200 0.000 0.000 2.259 122 E HA 0.444 4.794 4.350 0.000 0.000 0.281 122 E C -0.432 176.171 176.600 0.005 0.000 1.027 122 E CA -0.435 55.966 56.400 0.002 0.000 0.838 122 E CB 0.941 30.638 29.700 -0.005 0.000 1.066 122 E HN 0.398 nan 8.360 nan 0.000 0.401 123 L N 1.793 123.022 121.223 0.011 0.000 2.350 123 L HA 0.623 4.963 4.340 0.000 0.000 0.260 123 L C 0.685 177.564 176.870 0.014 0.000 1.015 123 L CA -0.676 54.170 54.840 0.011 0.000 0.821 123 L CB 1.874 43.941 42.059 0.013 0.000 1.370 123 L HN 0.843 nan 8.230 nan 0.000 0.416 124 G N 0.909 109.715 108.800 0.011 0.000 2.539 124 G HA2 -0.287 3.673 3.960 0.000 0.000 0.256 124 G HA3 -0.287 3.673 3.960 0.000 0.000 0.256 124 G C -0.062 174.845 174.900 0.011 0.000 1.233 124 G CA 0.016 45.123 45.100 0.012 0.000 0.936 124 G HN 0.800 nan 8.290 nan 0.000 0.571 125 S N 0.161 115.870 115.700 0.014 0.000 2.544 125 S HA 0.305 4.775 4.470 0.000 0.000 0.290 125 S C 1.211 175.816 174.600 0.009 0.000 1.276 125 S CA 0.574 58.781 58.200 0.012 0.000 1.075 125 S CB 0.098 63.308 63.200 0.017 0.000 0.849 125 S HN 0.607 nan 8.310 nan 0.000 0.494 126 R N 3.865 124.364 120.500 -0.002 0.000 3.351 126 R HA 0.149 4.489 4.340 0.000 0.000 0.296 126 R C 0.173 176.458 176.300 -0.025 0.000 1.427 126 R CA -0.290 55.803 56.100 -0.011 0.000 1.257 126 R CB -0.250 30.043 30.300 -0.012 0.000 1.378 126 R HN 0.572 nan 8.270 nan 0.000 0.610 127 N N 2.441 121.126 118.700 -0.025 0.000 2.431 127 N HA 0.011 4.751 4.740 0.000 0.000 0.265 127 N C -1.508 173.945 175.510 -0.095 0.000 1.184 127 N CA -1.476 51.544 53.050 -0.050 0.000 0.943 127 N CB 1.264 39.728 38.487 -0.038 0.000 1.080 127 N HN 0.044 nan 8.380 nan 0.000 0.477 128 P HA -0.220 nan 4.420 nan 0.000 0.215 128 P C 1.707 178.852 177.300 -0.258 0.000 1.163 128 P CA 1.381 64.393 63.100 -0.146 0.000 0.894 128 P CB 0.330 31.959 31.700 -0.118 0.000 0.791 129 I N -0.026 120.333 120.570 -0.351 0.000 2.118 129 I HA -0.265 3.905 4.170 0.000 0.000 0.241 129 I C 2.263 177.947 176.117 -0.723 0.000 1.070 129 I CA 1.743 62.655 61.300 -0.646 0.000 1.327 129 I CB -0.866 36.696 38.000 -0.730 0.000 1.034 129 I HN -0.019 nan 8.210 nan 0.000 0.405 130 N N 0.598 119.080 118.700 -0.362 0.000 2.381 130 N HA -0.082 4.658 4.740 0.000 0.000 0.182 130 N C 1.792 177.226 175.510 -0.127 0.000 1.025 130 N CA 1.025 53.993 53.050 -0.136 0.000 0.888 130 N CB 0.033 38.656 38.487 0.227 0.000 0.965 130 N HN 0.316 nan 8.380 nan 0.000 0.438 131 I N 1.354 121.837 120.570 -0.144 0.000 2.286 131 I HA -0.100 4.070 4.170 0.000 0.000 0.245 131 I C 2.333 178.367 176.117 -0.138 0.000 1.104 131 I CA 0.465 61.711 61.300 -0.090 0.000 1.397 131 I CB -1.172 36.783 38.000 -0.075 0.000 1.072 131 I HN -0.013 nan 8.210 nan 0.000 0.417 132 A N 0.294 122.977 122.820 -0.228 0.000 1.877 132 A HA -0.245 4.075 4.320 0.000 0.000 0.216 132 A C 2.318 179.809 177.584 -0.155 0.000 1.186 132 A CA 1.436 53.353 52.037 -0.200 0.000 0.620 132 A CB -1.212 17.629 19.000 -0.265 0.000 0.822 132 A HN 0.440 nan 8.150 nan 0.000 0.443 133 Y N -0.424 119.630 120.300 -0.410 0.000 2.165 133 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 133 Y C 2.992 178.611 175.900 -0.469 0.000 1.155 133 Y CA 0.458 58.180 58.100 -0.629 0.000 1.164 133 Y CB -0.210 37.377 38.460 -1.456 0.000 0.978 133 Y HN 0.418 nan 8.280 nan 0.000 0.513 134 A N -0.183 122.538 122.820 -0.165 0.000 1.898 134 A HA -0.168 4.152 4.320 0.000 0.000 0.216 134 A C 2.201 179.788 177.584 0.006 0.000 1.181 134 A CA 2.025 54.074 52.037 0.021 0.000 0.620 134 A CB -1.140 17.927 19.000 0.110 0.000 0.819 134 A HN 0.359 nan 8.150 nan 0.000 0.442 135 T N 0.273 114.812 114.554 -0.025 0.000 2.652 135 T HA -0.189 4.161 4.350 0.000 0.000 0.267 135 T C 2.019 176.708 174.700 -0.018 0.000 1.039 135 T CA 1.786 63.874 62.100 -0.020 0.000 1.153 135 T CB -0.296 68.551 68.868 -0.035 0.000 0.863 135 T HN 0.288 nan 8.240 nan 0.000 0.428 136 M N 1.062 120.647 119.600 -0.026 0.000 2.073 136 M HA -0.084 4.396 4.480 0.000 0.000 0.258 136 M C 2.358 178.651 176.300 -0.012 0.000 1.070 136 M CA 1.472 56.758 55.300 -0.023 0.000 1.103 136 M CB -1.233 31.352 32.600 -0.024 0.000 1.321 136 M HN 0.144 nan 8.290 nan 0.000 0.405 137 E N 0.130 120.328 120.200 -0.003 0.000 2.130 137 E HA -0.128 4.222 4.350 0.000 0.000 0.196 137 E C 1.995 178.615 176.600 0.033 0.000 0.998 137 E CA 1.551 57.968 56.400 0.028 0.000 0.806 137 E CB -0.173 29.575 29.700 0.080 0.000 0.738 137 E HN 0.483 nan 8.360 nan 0.000 0.459 138 A N 0.785 123.622 122.820 0.028 0.000 1.841 138 A HA -0.112 4.208 4.320 0.000 0.000 0.214 138 A C 2.442 180.032 177.584 0.011 0.000 1.195 138 A CA 1.158 53.212 52.037 0.029 0.000 0.611 138 A CB -0.889 18.124 19.000 0.022 0.000 0.835 138 A HN 0.259 nan 8.150 nan 0.000 0.443 139 L N -0.770 120.448 121.223 -0.008 0.000 2.137 139 L HA -0.283 4.057 4.340 0.000 0.000 0.213 139 L C 2.867 179.730 176.870 -0.011 0.000 1.085 139 L CA 1.618 56.445 54.840 -0.022 0.000 0.760 139 L CB -0.520 41.522 42.059 -0.028 0.000 0.893 139 L HN 0.392 nan 8.230 nan 0.000 0.434 140 R N -0.210 120.290 120.500 0.001 0.000 2.092 140 R HA -0.130 4.210 4.340 0.000 0.000 0.231 140 R C 2.021 178.336 176.300 0.025 0.000 1.119 140 R CA 1.138 57.243 56.100 0.009 0.000 0.970 140 R CB -0.166 30.139 30.300 0.009 0.000 0.864 140 R HN 0.562 nan 8.270 nan 0.000 0.440 141 Q N 0.582 120.406 119.800 0.041 0.000 2.482 141 Q HA 0.085 4.425 4.340 0.000 0.000 0.209 141 Q C 0.263 176.329 176.000 0.111 0.000 0.961 141 Q CA 0.135 55.978 55.803 0.067 0.000 0.945 141 Q CB 0.119 28.901 28.738 0.073 0.000 1.012 141 Q HN 0.313 nan 8.270 nan 0.000 0.515 142 L N 2.356 123.620 121.223 0.068 0.000 2.499 142 L HA 0.034 4.374 4.340 0.000 0.000 0.273 142 L C 0.411 177.352 176.870 0.118 0.000 1.195 142 L CA 0.405 55.272 54.840 0.046 0.000 0.882 142 L CB 0.166 42.176 42.059 -0.081 0.000 1.133 142 L HN 0.037 nan 8.230 nan 0.000 0.483 143 R N 1.785 122.448 120.500 0.272 0.000 2.837 143 R HA 0.602 4.941 4.340 0.000 0.000 0.271 143 R C -0.708 175.691 176.300 0.165 0.000 0.993 143 R CA -0.762 55.446 56.100 0.181 0.000 0.931 143 R CB 2.067 32.457 30.300 0.149 0.000 1.206 143 R HN 0.449 nan 8.270 nan 0.000 0.474 144 T N 0.854 115.463 114.554 0.091 0.000 2.940 144 T HA 0.251 4.601 4.350 0.000 0.000 0.288 144 T C 1.249 175.983 174.700 0.056 0.000 1.033 144 T CA -0.716 61.425 62.100 0.069 0.000 1.033 144 T CB 2.288 71.179 68.868 0.039 0.000 1.079 144 T HN 0.443 nan 8.240 nan 0.000 0.496 145 K N 1.164 121.592 120.400 0.047 0.000 2.113 145 K HA -0.169 4.151 4.320 0.000 0.000 0.208 145 K C 2.222 178.835 176.600 0.022 0.000 1.047 145 K CA 1.584 57.889 56.287 0.030 0.000 0.928 145 K CB -0.408 32.107 32.500 0.025 0.000 0.716 145 K HN 0.640 nan 8.250 nan 0.000 0.446 146 A N 2.099 124.932 122.820 0.022 0.000 1.859 146 A HA -0.259 4.061 4.320 0.000 0.000 0.217 146 A C 1.747 179.341 177.584 0.016 0.000 1.198 146 A CA 2.232 54.279 52.037 0.017 0.000 0.629 146 A CB -0.870 18.139 19.000 0.016 0.000 0.830 146 A HN 0.471 nan 8.150 nan 0.000 0.446 147 D N -0.199 120.214 120.400 0.021 0.000 2.116 147 D HA -0.143 4.497 4.640 0.000 0.000 0.193 147 D C 2.115 178.424 176.300 0.015 0.000 0.998 147 D CA 1.799 55.811 54.000 0.020 0.000 0.836 147 D CB -0.714 40.103 40.800 0.029 0.000 0.951 147 D HN 0.256 nan 8.370 nan 0.000 0.449 148 V N 1.292 121.215 119.914 0.016 0.000 2.332 148 V HA -0.240 3.880 4.120 0.000 0.000 0.248 148 V C 2.528 178.624 176.094 0.003 0.000 1.055 148 V CA 1.889 64.192 62.300 0.005 0.000 1.038 148 V CB -0.578 31.245 31.823 0.000 0.000 0.651 148 V HN 0.221 nan 8.190 nan 0.000 0.450 149 E N 0.140 120.344 120.200 0.006 0.000 2.031 149 E HA -0.265 4.085 4.350 0.000 0.000 0.193 149 E C 2.548 179.151 176.600 0.004 0.000 0.994 149 E CA 1.081 57.484 56.400 0.004 0.000 0.800 149 E CB -0.123 29.581 29.700 0.006 0.000 0.752 149 E HN 0.266 nan 8.360 nan 0.000 0.447 150 R N 0.519 121.023 120.500 0.006 0.000 2.103 150 R HA -0.149 4.191 4.340 0.000 0.000 0.242 150 R C 2.471 178.774 176.300 0.004 0.000 1.142 150 R CA 1.110 57.213 56.100 0.006 0.000 0.960 150 R CB -0.723 29.582 30.300 0.007 0.000 0.858 150 R HN 0.339 nan 8.270 nan 0.000 0.439 151 L N -0.009 121.216 121.223 0.004 0.000 2.156 151 L HA -0.097 4.243 4.340 0.000 0.000 0.208 151 L C 1.790 178.661 176.870 0.000 0.000 1.095 151 L CA 1.246 56.087 54.840 0.002 0.000 0.770 151 L CB -0.046 42.014 42.059 0.002 0.000 0.914 151 L HN 0.094 nan 8.230 nan 0.000 0.439 152 R N -1.024 119.475 120.500 -0.001 0.000 2.427 152 R HA 0.117 4.457 4.340 0.000 0.000 0.262 152 R C 0.745 177.044 176.300 -0.001 0.000 0.943 152 R CA -0.291 55.808 56.100 -0.002 0.000 1.081 152 R CB 0.297 30.595 30.300 -0.003 0.000 1.166 152 R HN 0.143 nan 8.270 nan 0.000 0.534 153 K N 1.193 121.593 120.400 0.000 0.000 2.633 153 K HA 0.098 4.418 4.320 0.000 0.000 0.283 153 K C 0.977 177.577 176.600 0.000 0.000 1.081 153 K CA 1.052 57.339 56.287 0.001 0.000 0.923 153 K CB -0.224 32.277 32.500 0.002 0.000 1.110 153 K HN 0.238 nan 8.250 nan 0.000 0.480 154 G N 0.000 108.800 108.800 0.001 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.100 45.100 0.000 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925