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 1y1v_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDcN NMLYPREDKE NNRLLFECRT cSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.761 174.700 0.101 0.000 1.109 2 T CA 0.000 62.160 62.100 0.100 0.000 1.349 2 T CB 0.000 68.950 68.868 0.136 0.000 0.612 3 T N 4.448 119.022 114.554 0.035 0.000 2.487 3 T HA -0.164 4.186 4.350 -0.000 0.000 0.490 3 T C 0.281 174.908 174.700 -0.122 0.000 0.794 3 T CA 0.842 62.883 62.100 -0.099 0.000 3.697 3 T CB -1.462 67.352 68.868 -0.090 0.000 0.878 3 T HN 0.537 nan 8.240 nan 0.000 0.259 4 F N 0.282 120.133 119.950 -0.165 0.000 2.284 4 F HA 0.784 5.311 4.527 -0.000 0.000 0.297 4 F C 0.626 176.166 175.800 -0.433 0.000 1.215 4 F CA -1.566 56.267 58.000 -0.278 0.000 1.120 4 F CB 0.750 39.549 39.000 -0.334 0.000 1.426 4 F HN 0.312 nan 8.300 nan 0.000 0.514 5 R N -0.145 120.155 120.500 -0.333 0.000 2.799 5 R HA 0.595 4.935 4.340 -0.000 0.000 0.270 5 R C -2.071 173.934 176.300 -0.492 0.000 1.010 5 R CA -0.856 54.880 56.100 -0.607 0.000 0.916 5 R CB 1.712 31.854 30.300 -0.263 0.000 1.228 5 R HN 0.697 nan 8.270 nan 0.000 0.469 6 F N 0.726 120.662 119.950 -0.024 0.000 2.556 6 F HA 0.474 5.001 4.527 -0.000 0.000 0.327 6 F C 0.990 176.710 175.800 -0.134 0.000 1.059 6 F CA -1.070 56.903 58.000 -0.044 0.000 0.953 6 F CB 0.653 39.644 39.000 -0.016 0.000 1.227 6 F HN 0.669 nan 8.300 nan 0.000 0.478 7 C N 1.002 120.273 119.300 -0.049 0.000 2.827 7 C HA 0.681 5.141 4.460 -0.000 0.000 0.256 7 C C 0.536 175.413 174.990 -0.188 0.000 2.097 7 C CA -0.803 57.968 59.018 -0.411 0.000 1.849 7 C CB -0.132 27.263 27.740 -0.576 0.000 1.926 7 C HN 0.977 nan 8.230 nan 0.000 0.582 8 R N -0.205 120.172 120.500 -0.205 0.000 3.055 8 R HA 0.454 4.794 4.340 -0.000 0.000 0.231 8 R C 1.040 177.349 176.300 0.015 0.000 1.443 8 R CA 0.066 56.164 56.100 -0.004 0.000 1.063 8 R CB 0.301 30.664 30.300 0.105 0.000 1.514 8 R HN 0.876 nan 8.270 nan 0.000 0.510 9 D N -0.448 119.980 120.400 0.046 0.000 4.333 9 D HA -0.387 4.253 4.640 -0.000 0.000 0.273 9 D C 0.918 177.231 176.300 0.023 0.000 1.347 9 D CA 2.356 56.383 54.000 0.044 0.000 2.007 9 D CB -1.194 39.649 40.800 0.072 0.000 1.146 9 D HN 0.607 nan 8.370 nan 0.000 0.614 10 c N 1.866 120.476 118.600 0.018 0.000 2.668 10 c HA 0.370 4.940 4.570 -0.000 0.000 0.301 10 c C 0.765 174.849 174.090 -0.009 0.000 1.351 10 c CA -0.012 56.322 56.329 0.008 0.000 1.757 10 c CB -1.658 40.866 42.510 0.023 0.000 2.179 10 c HN 0.424 nan 8.230 nan 0.000 0.586 11 N N 3.055 121.744 118.700 -0.019 0.000 2.998 11 N HA -0.191 4.549 4.740 -0.000 0.000 0.310 11 N C -0.056 175.418 175.510 -0.060 0.000 1.111 11 N CA 1.218 54.247 53.050 -0.035 0.000 0.815 11 N CB -0.806 37.641 38.487 -0.067 0.000 0.986 11 N HN 0.891 nan 8.380 nan 0.000 0.616 12 N N 0.449 119.158 118.700 0.015 0.000 3.383 12 N HA 0.375 5.115 4.740 -0.000 0.000 0.296 12 N C -0.592 175.034 175.510 0.192 0.000 1.501 12 N CA -0.818 52.253 53.050 0.035 0.000 0.768 12 N CB 0.185 38.708 38.487 0.060 0.000 2.751 12 N HN 0.298 nan 8.380 nan 0.000 0.490 13 M N 1.462 121.195 119.600 0.222 0.000 2.528 13 M HA 0.480 4.960 4.480 -0.000 0.000 0.318 13 M C -1.814 174.600 176.300 0.191 0.000 1.195 13 M CA -0.299 55.136 55.300 0.225 0.000 1.000 13 M CB 1.189 33.867 32.600 0.130 0.000 1.615 13 M HN 0.272 nan 8.290 nan 0.000 0.469 14 L N 4.624 125.825 121.223 -0.038 0.000 2.316 14 L HA 0.426 4.766 4.340 -0.000 0.000 0.280 14 L C -1.609 175.110 176.870 -0.252 0.000 1.006 14 L CA -0.715 54.088 54.840 -0.062 0.000 0.836 14 L CB 0.800 42.742 42.059 -0.194 0.000 1.221 14 L HN 0.650 nan 8.230 nan 0.000 0.418 15 Y N 4.114 124.380 120.300 -0.056 0.000 2.330 15 Y HA 0.396 4.946 4.550 -0.000 0.000 0.336 15 Y C -1.971 174.015 175.900 0.144 0.000 1.036 15 Y CA -3.023 55.072 58.100 -0.008 0.000 1.125 15 Y CB 0.817 39.278 38.460 0.002 0.000 1.194 15 Y HN 0.363 nan 8.280 nan 0.000 0.469 16 P HA 0.316 nan 4.420 nan 0.000 0.278 16 P C -0.626 176.808 177.300 0.224 0.000 1.238 16 P CA -0.316 63.024 63.100 0.400 0.000 0.794 16 P CB 1.535 33.477 31.700 0.403 0.000 0.955 17 R N 0.658 121.258 120.500 0.166 0.000 2.799 17 R HA 0.382 4.722 4.340 -0.000 0.000 0.270 17 R C -0.496 175.837 176.300 0.056 0.000 1.010 17 R CA -0.817 55.343 56.100 0.099 0.000 0.916 17 R CB 2.290 32.646 30.300 0.095 0.000 1.228 17 R HN 0.552 nan 8.270 nan 0.000 0.469 18 E N 1.320 121.542 120.200 0.036 0.000 2.179 18 E HA 0.075 4.425 4.350 -0.000 0.000 0.275 18 E C -1.154 175.451 176.600 0.009 0.000 0.945 18 E CA -0.486 55.923 56.400 0.015 0.000 0.792 18 E CB 1.410 31.118 29.700 0.013 0.000 1.125 18 E HN 0.357 nan 8.360 nan 0.000 0.397 19 D N 4.606 125.005 120.400 -0.001 0.000 2.441 19 D HA 0.075 4.715 4.640 -0.000 0.000 0.221 19 D C 0.561 176.859 176.300 -0.003 0.000 1.156 19 D CA 0.016 54.014 54.000 -0.003 0.000 0.896 19 D CB 0.791 41.585 40.800 -0.010 0.000 1.028 19 D HN 0.452 nan 8.370 nan 0.000 0.509 20 K N 2.441 122.841 120.400 0.000 0.000 1.978 20 K HA -0.182 4.138 4.320 -0.000 0.000 0.214 20 K C 1.681 178.280 176.600 -0.002 0.000 1.049 20 K CA 0.933 57.220 56.287 -0.000 0.000 0.939 20 K CB 0.106 32.607 32.500 0.001 0.000 0.721 20 K HN 0.460 nan 8.250 nan 0.000 0.441 21 E N 0.939 121.138 120.200 -0.003 0.000 2.048 21 E HA -0.210 4.140 4.350 -0.000 0.000 0.202 21 E C 1.563 178.160 176.600 -0.005 0.000 1.021 21 E CA 1.299 57.697 56.400 -0.004 0.000 0.825 21 E CB 0.042 29.740 29.700 -0.004 0.000 0.756 21 E HN 0.247 nan 8.360 nan 0.000 0.454 22 N N 0.783 119.479 118.700 -0.007 0.000 2.398 22 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 22 N C -0.480 175.023 175.510 -0.011 0.000 1.122 22 N CA 0.154 53.198 53.050 -0.009 0.000 0.866 22 N CB 0.098 38.578 38.487 -0.012 0.000 0.970 22 N HN 0.127 nan 8.380 nan 0.000 0.462 23 N N 1.206 119.900 118.700 -0.010 0.000 2.641 23 N HA -0.202 4.538 4.740 -0.000 0.000 0.267 23 N C -0.753 174.747 175.510 -0.017 0.000 1.087 23 N CA 0.735 53.779 53.050 -0.011 0.000 0.731 23 N CB -0.659 37.823 38.487 -0.009 0.000 0.886 23 N HN 0.561 nan 8.380 nan 0.000 0.547 24 R N -1.635 118.852 120.500 -0.021 0.000 2.752 24 R HA 0.692 5.032 4.340 -0.000 0.000 0.271 24 R C -1.510 174.763 176.300 -0.046 0.000 1.026 24 R CA -1.185 54.895 56.100 -0.034 0.000 0.901 24 R CB 0.750 31.028 30.300 -0.037 0.000 1.243 24 R HN 0.019 nan 8.270 nan 0.000 0.463 25 L N 1.561 122.738 121.223 -0.078 0.000 2.289 25 L HA 0.548 4.888 4.340 -0.000 0.000 0.285 25 L C -1.331 175.434 176.870 -0.176 0.000 1.049 25 L CA -0.383 54.384 54.840 -0.122 0.000 0.804 25 L CB 1.165 43.125 42.059 -0.166 0.000 1.195 25 L HN 0.592 nan 8.230 nan 0.000 0.428 26 L N 5.282 126.424 121.223 -0.134 0.000 2.401 26 L HA 0.510 4.850 4.340 -0.000 0.000 0.266 26 L C -0.706 176.190 176.870 0.044 0.000 0.991 26 L CA -0.466 54.323 54.840 -0.086 0.000 0.818 26 L CB 2.063 44.128 42.059 0.010 0.000 1.321 26 L HN 0.518 nan 8.230 nan 0.000 0.413 27 F N 0.957 120.968 119.950 0.102 0.000 2.461 27 F HA 0.561 5.088 4.527 -0.000 0.000 0.332 27 F C 0.372 176.273 175.800 0.168 0.000 1.073 27 F CA -0.388 57.685 58.000 0.121 0.000 1.017 27 F CB 2.062 41.128 39.000 0.111 0.000 1.301 27 F HN 0.587 nan 8.300 nan 0.000 0.492 28 E N -1.056 119.375 120.200 0.385 0.000 2.357 28 E HA 0.340 4.690 4.350 -0.000 0.000 0.264 28 E C -2.094 174.648 176.600 0.237 0.000 1.164 28 E CA -1.069 55.514 56.400 0.305 0.000 0.893 28 E CB 1.609 31.456 29.700 0.244 0.000 1.619 28 E HN 0.585 nan 8.360 nan 0.000 0.464 29 C N 0.796 120.207 119.300 0.187 0.000 2.369 29 C HA 0.584 5.044 4.460 -0.000 0.000 0.322 29 C C 0.712 175.731 174.990 0.048 0.000 1.258 29 C CA -0.442 58.648 59.018 0.121 0.000 1.487 29 C CB 0.570 28.372 27.740 0.103 0.000 2.165 29 C HN 0.796 nan 8.230 nan 0.000 0.483 30 R N 2.482 122.959 120.500 -0.038 0.000 2.317 30 R HA 0.082 4.422 4.340 -0.000 0.000 0.208 30 R C 1.215 177.468 176.300 -0.078 0.000 0.914 30 R CA 0.729 56.749 56.100 -0.133 0.000 1.060 30 R CB 0.388 30.453 30.300 -0.391 0.000 1.015 30 R HN 0.837 nan 8.270 nan 0.000 0.498 31 T N -0.352 114.186 114.554 -0.027 0.000 3.146 31 T HA -0.005 4.345 4.350 -0.000 0.000 0.235 31 T C 1.638 176.346 174.700 0.012 0.000 0.985 31 T CA 0.548 62.642 62.100 -0.010 0.000 1.265 31 T CB -0.198 68.672 68.868 0.002 0.000 0.946 31 T HN 0.296 nan 8.240 nan 0.000 0.418 32 c N 1.048 119.669 118.600 0.036 0.000 1.329 32 c HA 0.573 5.143 4.570 -0.000 0.000 0.185 32 c C 2.212 176.344 174.090 0.070 0.000 3.053 32 c CA -0.241 56.122 56.329 0.056 0.000 1.815 32 c CB -0.660 41.899 42.510 0.081 0.000 2.205 32 c HN 0.402 nan 8.230 nan 0.000 0.253 33 S N -2.536 113.228 115.700 0.107 0.000 2.653 33 S HA 0.185 4.655 4.470 -0.000 0.000 0.259 33 S C 0.149 174.848 174.600 0.165 0.000 1.076 33 S CA -0.391 57.872 58.200 0.104 0.000 1.051 33 S CB -0.512 62.730 63.200 0.069 0.000 0.994 33 S HN 0.655 nan 8.310 nan 0.000 0.552 34 Y N 2.925 123.255 120.300 0.049 0.000 3.103 34 Y HA 0.035 4.585 4.550 -0.000 0.000 0.349 34 Y C -0.662 175.283 175.900 0.075 0.000 1.277 34 Y CA 0.594 58.730 58.100 0.061 0.000 1.493 34 Y CB 0.374 38.877 38.460 0.073 0.000 1.290 34 Y HN -0.029 nan 8.280 nan 0.000 0.651 35 V N 5.175 125.179 119.914 0.149 0.000 2.789 35 V HA 0.253 4.372 4.120 -0.000 0.000 0.300 35 V C -1.189 174.920 176.094 0.026 0.000 1.184 35 V CA -0.834 61.599 62.300 0.222 0.000 0.930 35 V CB 1.809 33.676 31.823 0.074 0.000 1.041 35 V HN 0.752 nan 8.190 nan 0.000 0.430 36 E N 2.878 123.279 120.200 0.335 0.000 2.312 36 E HA 0.641 4.991 4.350 -0.000 0.000 0.267 36 E C -0.537 176.140 176.600 0.127 0.000 0.894 36 E CA -0.983 55.557 56.400 0.233 0.000 0.773 36 E CB 2.457 32.451 29.700 0.490 0.000 1.241 36 E HN 0.781 nan 8.360 nan 0.000 0.432 37 E N 1.797 122.018 120.200 0.034 0.000 2.418 37 E HA 0.292 4.642 4.350 -0.000 0.000 0.261 37 E C -0.123 176.397 176.600 -0.134 0.000 1.070 37 E CA -0.581 55.790 56.400 -0.048 0.000 0.931 37 E CB 0.617 30.294 29.700 -0.038 0.000 0.954 37 E HN 0.617 nan 8.360 nan 0.000 0.439 38 A N 2.058 124.725 122.820 -0.256 0.000 2.492 38 A HA 0.287 4.607 4.320 -0.000 0.000 0.236 38 A C 1.048 178.514 177.584 -0.197 0.000 1.078 38 A CA 0.367 52.153 52.037 -0.418 0.000 0.773 38 A CB 0.194 18.985 19.000 -0.348 0.000 1.023 38 A HN 0.826 nan 8.150 nan 0.000 0.504 39 G N -0.997 107.712 108.800 -0.151 0.000 2.743 39 G HA2 0.422 4.382 3.960 -0.000 0.000 0.206 39 G HA3 0.422 4.382 3.960 -0.000 0.000 0.206 39 G C 0.334 175.226 174.900 -0.014 0.000 1.115 39 G CA 1.049 46.139 45.100 -0.016 0.000 0.782 39 G HN 1.811 nan 8.290 nan 0.000 0.524 40 S N -0.996 114.686 115.700 -0.031 0.000 2.578 40 S HA 0.489 4.959 4.470 -0.000 0.000 0.272 40 S C -2.610 171.978 174.600 -0.020 0.000 1.145 40 S CA -0.600 57.595 58.200 -0.009 0.000 0.835 40 S CB 1.716 64.933 63.200 0.028 0.000 1.104 40 S HN -0.071 nan 8.310 nan 0.000 0.458 41 P HA 0.170 nan 4.420 nan 0.000 0.241 41 P C 0.253 177.574 177.300 0.035 0.000 1.191 41 P CA 0.138 63.237 63.100 -0.001 0.000 0.771 41 P CB -0.117 31.582 31.700 -0.001 0.000 0.929 42 L N 1.256 122.512 121.223 0.055 0.000 2.407 42 L HA 0.087 4.427 4.340 -0.000 0.000 0.282 42 L C 0.949 177.899 176.870 0.134 0.000 1.110 42 L CA 0.252 55.142 54.840 0.083 0.000 0.863 42 L CB 0.358 42.459 42.059 0.071 0.000 1.207 42 L HN -0.298 nan 8.230 nan 0.000 0.454 43 V N 5.660 125.664 119.914 0.150 0.000 3.644 43 V HA 0.194 4.314 4.120 -0.000 0.000 0.267 43 V C -0.327 175.914 176.094 0.245 0.000 1.277 43 V CA -0.030 62.389 62.300 0.199 0.000 1.096 43 V CB -0.886 31.037 31.823 0.166 0.000 0.828 43 V HN 0.763 nan 8.190 nan 0.000 0.446 44 Y N 0.263 120.585 120.300 0.038 0.000 2.521 44 Y HA 0.618 5.168 4.550 -0.000 0.000 0.326 44 Y C -0.960 174.956 175.900 0.027 0.000 1.176 44 Y CA -1.607 56.501 58.100 0.013 0.000 1.079 44 Y CB 1.225 39.673 38.460 -0.020 0.000 1.341 44 Y HN 0.068 nan 8.280 nan 0.000 0.456 45 R N 3.510 123.714 120.500 -0.494 0.000 2.522 45 R HA 0.416 4.756 4.340 -0.000 0.000 0.283 45 R C -2.181 173.820 176.300 -0.498 0.000 1.074 45 R CA -0.698 55.157 56.100 -0.408 0.000 0.925 45 R CB 0.949 31.163 30.300 -0.143 0.000 1.205 45 R HN 0.797 nan 8.270 nan 0.000 0.436 46 H N 2.533 121.297 119.070 -0.511 0.000 2.328 46 H HA 0.245 4.801 4.556 -0.000 0.000 0.230 46 H C -0.893 174.341 175.328 -0.156 0.000 1.481 46 H CA -0.447 55.400 56.048 -0.334 0.000 1.306 46 H CB 0.357 29.963 29.762 -0.260 0.000 1.531 46 H HN 0.552 nan 8.280 nan 0.000 0.533 47 E N 2.859 122.997 120.200 -0.103 0.000 2.491 47 E HA -0.038 4.312 4.350 -0.000 0.000 0.250 47 E C 0.569 177.078 176.600 -0.152 0.000 1.061 47 E CA 0.111 56.451 56.400 -0.100 0.000 0.942 47 E CB 0.860 30.519 29.700 -0.069 0.000 0.957 47 E HN 0.624 nan 8.360 nan 0.000 0.480 48 L N 3.820 124.970 121.223 -0.123 0.000 2.208 48 L HA 0.142 4.481 4.340 -0.000 0.000 0.196 48 L C 1.088 177.913 176.870 -0.076 0.000 1.130 48 L CA 0.173 54.940 54.840 -0.121 0.000 0.791 48 L CB -0.108 41.901 42.059 -0.084 0.000 0.969 48 L HN 0.491 nan 8.230 nan 0.000 0.468 49 I N 0.743 121.283 120.570 -0.050 0.000 2.648 49 I HA 0.029 4.199 4.170 -0.000 0.000 0.284 49 I C -0.554 175.545 176.117 -0.031 0.000 1.153 49 I CA 0.458 61.738 61.300 -0.033 0.000 1.426 49 I CB 0.614 38.601 38.000 -0.021 0.000 1.381 49 I HN 0.241 nan 8.210 nan 0.000 0.571 50 T N 5.069 119.609 114.554 -0.025 0.000 2.881 50 T HA 0.284 4.634 4.350 -0.000 0.000 0.291 50 T C -0.330 174.365 174.700 -0.007 0.000 0.990 50 T CA -0.837 61.252 62.100 -0.019 0.000 0.976 50 T CB 0.900 69.754 68.868 -0.023 0.000 0.970 50 T HN 0.388 nan 8.240 nan 0.000 0.438 51 N N 3.675 122.374 118.700 -0.001 0.000 2.500 51 N HA 0.376 5.116 4.740 -0.000 0.000 0.236 51 N C -0.766 174.754 175.510 0.015 0.000 1.022 51 N CA -0.207 52.848 53.050 0.008 0.000 0.935 51 N CB 0.946 39.438 38.487 0.009 0.000 1.147 51 N HN 0.592 nan 8.380 nan 0.000 0.512 52 I N 0.479 121.060 120.570 0.020 0.000 2.382 52 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 52 I C 0.503 176.651 176.117 0.051 0.000 1.002 52 I CA -0.901 60.417 61.300 0.030 0.000 1.135 52 I CB 1.970 39.981 38.000 0.018 0.000 1.288 52 I HN 0.301 nan 8.210 nan 0.000 0.448 53 G N 5.523 114.370 108.800 0.077 0.000 2.938 53 G HA2 0.586 4.546 3.960 -0.000 0.000 0.308 53 G HA3 0.586 4.546 3.960 -0.000 0.000 0.308 53 G C -0.771 174.242 174.900 0.189 0.000 1.422 53 G CA -0.272 44.909 45.100 0.135 0.000 1.071 53 G HN 0.593 nan 8.290 nan 0.000 0.530 54 E N 0.797 121.116 120.200 0.198 0.000 2.299 54 E HA 0.709 5.059 4.350 -0.000 0.000 0.260 54 E C -0.341 176.468 176.600 0.349 0.000 0.944 54 E CA -0.735 55.798 56.400 0.222 0.000 0.815 54 E CB 2.197 31.948 29.700 0.085 0.000 1.252 54 E HN 0.352 nan 8.360 nan 0.000 0.418 55 T N 0.201 114.966 114.554 0.351 0.000 2.926 55 T HA 0.638 4.988 4.350 -0.000 0.000 0.289 55 T C -0.828 173.927 174.700 0.091 0.000 1.054 55 T CA -0.818 61.505 62.100 0.372 0.000 1.015 55 T CB 1.567 70.799 68.868 0.608 0.000 1.167 55 T HN 0.510 nan 8.240 nan 0.000 0.526 56 A N 0.623 123.430 122.820 -0.022 0.000 2.301 56 A HA 0.705 5.025 4.320 -0.000 0.000 0.312 56 A C 0.758 178.325 177.584 -0.027 0.000 1.182 56 A CA -0.590 51.361 52.037 -0.143 0.000 0.826 56 A CB 0.177 18.916 19.000 -0.434 0.000 1.134 56 A HN 1.024 nan 8.150 nan 0.000 0.501 57 G N 1.325 110.111 108.800 -0.022 0.000 2.272 57 G HA2 0.398 4.357 3.960 -0.000 0.000 0.274 57 G HA3 0.398 4.357 3.960 -0.000 0.000 0.274 57 G C -0.019 174.893 174.900 0.020 0.000 1.136 57 G CA -0.079 45.031 45.100 0.016 0.000 1.098 57 G HN 0.722 nan 8.290 nan 0.000 0.425 58 V N 4.010 123.969 119.914 0.075 0.000 2.470 58 V HA -0.045 4.075 4.120 -0.000 0.000 0.276 58 V C 1.452 177.585 176.094 0.065 0.000 1.040 58 V CA -0.252 62.106 62.300 0.096 0.000 1.008 58 V CB 1.450 33.368 31.823 0.157 0.000 0.990 58 V HN 0.562 nan 8.190 nan 0.000 0.477 59 V N 4.234 124.176 119.914 0.046 0.000 3.444 59 V HA -0.112 4.008 4.120 -0.000 0.000 0.271 59 V C 1.441 177.562 176.094 0.045 0.000 1.188 59 V CA 1.268 63.589 62.300 0.035 0.000 1.168 59 V CB -1.613 30.223 31.823 0.021 0.000 0.810 59 V HN 1.140 nan 8.190 nan 0.000 0.500 60 Q N -1.870 117.967 119.800 0.063 0.000 2.511 60 Q HA -0.240 4.100 4.340 -0.000 0.000 0.151 60 Q C 0.656 176.693 176.000 0.062 0.000 0.589 60 Q CA 1.521 57.363 55.803 0.066 0.000 1.260 60 Q CB -1.182 27.588 28.738 0.054 0.000 1.087 60 Q HN 0.581 nan 8.270 nan 0.000 1.060 61 D N 0.399 120.830 120.400 0.053 0.000 2.325 61 D HA 0.142 4.782 4.640 -0.000 0.000 0.225 61 D C 0.882 177.216 176.300 0.056 0.000 1.096 61 D CA 0.138 54.166 54.000 0.047 0.000 0.844 61 D CB 0.128 40.948 40.800 0.033 0.000 0.925 61 D HN 0.424 nan 8.370 nan 0.000 0.513 62 I N 0.800 121.416 120.570 0.076 0.000 3.493 62 I HA -0.056 4.114 4.170 -0.000 0.000 0.311 62 I C 1.786 177.960 176.117 0.095 0.000 1.210 62 I CA 0.440 61.799 61.300 0.099 0.000 1.210 62 I CB -0.281 37.812 38.000 0.156 0.000 0.993 62 I HN -0.025 nan 8.210 nan 0.000 0.539 63 G N -0.004 108.840 108.800 0.073 0.000 2.833 63 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.214 63 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.214 63 G C 1.484 176.415 174.900 0.051 0.000 1.075 63 G CA 0.577 45.717 45.100 0.067 0.000 0.799 63 G HN 0.462 nan 8.290 nan 0.000 0.541 64 S N -0.161 115.565 115.700 0.043 0.000 2.458 64 S HA 0.030 4.500 4.470 -0.000 0.000 0.223 64 S C 0.806 175.421 174.600 0.025 0.000 1.019 64 S CA 0.177 58.396 58.200 0.031 0.000 0.937 64 S CB 0.029 63.246 63.200 0.027 0.000 0.788 64 S HN 0.166 nan 8.310 nan 0.000 0.511 65 D N 4.276 124.693 120.400 0.028 0.000 2.348 65 D HA 0.124 4.764 4.640 -0.000 0.000 0.259 65 D C -1.217 175.091 176.300 0.014 0.000 1.296 65 D CA -1.541 52.470 54.000 0.018 0.000 0.931 65 D CB 1.362 42.174 40.800 0.021 0.000 1.067 65 D HN 0.191 nan 8.370 nan 0.000 0.503 66 P HA -0.134 nan 4.420 nan 0.000 0.226 66 P C 1.215 178.507 177.300 -0.014 0.000 1.153 66 P CA 0.823 63.923 63.100 -0.000 0.000 0.777 66 P CB -0.121 31.579 31.700 -0.000 0.000 0.794 67 T N -2.814 111.728 114.554 -0.019 0.000 3.025 67 T HA -0.017 4.333 4.350 -0.000 0.000 0.270 67 T C 0.884 175.551 174.700 -0.056 0.000 1.126 67 T CA 0.419 62.498 62.100 -0.035 0.000 1.105 67 T CB -0.765 68.083 68.868 -0.034 0.000 0.884 67 T HN -0.016 nan 8.240 nan 0.000 0.522 68 L N 2.182 123.375 121.223 -0.050 0.000 2.375 68 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 68 L C -1.960 174.828 176.870 -0.136 0.000 1.058 68 L CA -2.567 52.215 54.840 -0.096 0.000 0.803 68 L CB 1.021 43.059 42.059 -0.035 0.000 1.212 68 L HN 0.005 nan 8.230 nan 0.000 0.451 69 P HA 0.371 nan 4.420 nan 0.000 0.282 69 P C -1.387 175.884 177.300 -0.048 0.000 1.259 69 P CA -0.748 62.192 63.100 -0.268 0.000 0.826 69 P CB 1.298 32.639 31.700 -0.599 0.000 1.064 70 R N 0.537 121.127 120.500 0.150 0.000 2.732 70 R HA 0.635 4.975 4.340 -0.000 0.000 0.278 70 R C 0.089 176.605 176.300 0.360 0.000 0.976 70 R CA -0.614 55.643 56.100 0.261 0.000 0.963 70 R CB 1.585 31.969 30.300 0.141 0.000 1.150 70 R HN 0.680 nan 8.270 nan 0.000 0.478 71 S N -0.927 114.930 115.700 0.263 0.000 2.599 71 S HA 0.312 4.782 4.470 -0.000 0.000 0.287 71 S C -0.076 174.594 174.600 0.117 0.000 1.105 71 S CA -0.861 57.409 58.200 0.117 0.000 0.899 71 S CB 2.076 65.192 63.200 -0.140 0.000 1.100 71 S HN 0.628 nan 8.310 nan 0.000 0.482 72 D N 0.063 120.515 120.400 0.087 0.000 2.463 72 D HA 0.141 4.781 4.640 -0.000 0.000 0.224 72 D C 0.480 176.820 176.300 0.067 0.000 1.174 72 D CA -0.492 53.553 54.000 0.076 0.000 0.829 72 D CB 0.087 40.921 40.800 0.058 0.000 0.993 72 D HN 0.374 nan 8.370 nan 0.000 0.497 73 R N 1.021 121.573 120.500 0.086 0.000 3.141 73 R HA 0.264 4.604 4.340 -0.000 0.000 0.244 73 R C 0.427 176.748 176.300 0.035 0.000 1.161 73 R CA -0.021 56.113 56.100 0.056 0.000 1.091 73 R CB 0.157 30.488 30.300 0.052 0.000 0.957 73 R HN 0.297 nan 8.270 nan 0.000 0.512 74 E N -0.473 119.707 120.200 -0.032 0.000 2.287 74 E HA 0.244 4.594 4.350 -0.000 0.000 0.274 74 E C -0.672 175.710 176.600 -0.364 0.000 0.896 74 E CA -0.908 55.432 56.400 -0.100 0.000 0.788 74 E CB 0.825 30.532 29.700 0.012 0.000 1.244 74 E HN 0.614 nan 8.360 nan 0.000 0.408 75 C N 2.244 121.186 119.300 -0.597 0.000 2.837 75 C HA 0.110 4.570 4.460 -0.000 0.000 0.381 75 C C -1.081 173.486 174.990 -0.706 0.000 1.298 75 C CA -0.820 57.578 59.018 -1.033 0.000 2.083 75 C CB -0.459 26.836 27.740 -0.741 0.000 2.664 75 C HN 0.728 nan 8.230 nan 0.000 0.736 76 P HA 0.015 nan 4.420 nan 0.000 0.222 76 P C 0.960 177.950 177.300 -0.518 0.000 1.153 76 P CA 1.454 64.303 63.100 -0.418 0.000 0.798 76 P CB 0.117 31.669 31.700 -0.248 0.000 0.796 77 K N -1.342 118.719 120.400 -0.566 0.000 2.344 77 K HA 0.072 4.392 4.320 -0.000 0.000 0.229 77 K C 2.094 178.383 176.600 -0.519 0.000 1.112 77 K CA 0.720 56.715 56.287 -0.488 0.000 0.850 77 K CB -1.240 31.046 32.500 -0.357 0.000 1.311 77 K HN 0.038 nan 8.250 nan 0.000 0.448 78 C N 1.802 120.891 119.300 -0.351 0.000 2.409 78 C HA -0.081 4.379 4.460 -0.000 0.000 0.284 78 C C 0.729 175.653 174.990 -0.110 0.000 1.354 78 C CA 0.756 59.662 59.018 -0.186 0.000 1.787 78 C CB -1.388 26.283 27.740 -0.116 0.000 1.900 78 C HN 0.589 nan 8.230 nan 0.000 0.520 79 H N 0.210 119.199 119.070 -0.135 0.000 2.921 79 H HA -0.131 4.424 4.556 -0.000 0.000 0.281 79 H C 0.898 176.178 175.328 -0.080 0.000 1.165 79 H CA 1.065 57.043 56.048 -0.116 0.000 1.151 79 H CB -1.956 27.753 29.762 -0.089 0.000 1.311 79 H HN 0.615 nan 8.280 nan 0.000 0.361 80 S N -0.397 115.304 115.700 0.002 0.000 2.626 80 S HA 0.376 4.846 4.470 -0.000 0.000 0.257 80 S C 1.374 175.991 174.600 0.029 0.000 1.288 80 S CA -0.307 57.906 58.200 0.022 0.000 0.980 80 S CB 0.928 64.141 63.200 0.022 0.000 0.975 80 S HN 0.374 nan 8.310 nan 0.000 0.577 81 R N 0.635 121.163 120.500 0.047 0.000 2.734 81 R HA 0.257 4.597 4.340 -0.000 0.000 0.395 81 R C -1.017 175.333 176.300 0.083 0.000 1.096 81 R CA 0.004 56.141 56.100 0.061 0.000 1.071 81 R CB 0.573 30.902 30.300 0.048 0.000 1.348 81 R HN 0.523 nan 8.270 nan 0.000 0.600 82 E N 1.340 121.600 120.200 0.100 0.000 2.325 82 E HA 0.282 4.632 4.350 -0.000 0.000 0.248 82 E C -0.868 175.828 176.600 0.159 0.000 0.912 82 E CA -0.551 55.918 56.400 0.114 0.000 0.782 82 E CB 1.370 31.123 29.700 0.088 0.000 1.264 82 E HN 0.202 nan 8.360 nan 0.000 0.417 83 N N 1.134 119.948 118.700 0.190 0.000 2.653 83 N HA 0.543 5.283 4.740 -0.000 0.000 0.294 83 N C -1.124 174.516 175.510 0.218 0.000 1.305 83 N CA -0.793 52.400 53.050 0.239 0.000 0.827 83 N CB 2.582 41.264 38.487 0.326 0.000 1.415 83 N HN 0.189 nan 8.380 nan 0.000 0.546 84 V N 1.552 121.589 119.914 0.204 0.000 3.566 84 V HA 0.257 4.377 4.120 -0.000 0.000 0.254 84 V C -1.120 174.952 176.094 -0.037 0.000 0.864 84 V CA -0.693 61.700 62.300 0.156 0.000 1.124 84 V CB -0.833 31.040 31.823 0.082 0.000 0.884 84 V HN 0.652 nan 8.190 nan 0.000 0.504 85 F N 4.879 124.519 119.950 -0.518 0.000 2.373 85 F HA 0.910 5.437 4.527 -0.000 0.000 0.302 85 F C 0.326 175.774 175.800 -0.586 0.000 1.247 85 F CA 0.149 57.644 58.000 -0.842 0.000 1.169 85 F CB 0.265 38.637 39.000 -1.047 0.000 1.309 85 F HN 0.460 nan 8.300 nan 0.000 0.537 86 F N -2.374 117.524 119.950 -0.087 0.000 4.454 86 F HA 0.578 5.105 4.527 -0.000 0.000 0.336 86 F C -1.409 174.276 175.800 -0.192 0.000 1.035 86 F CA -1.515 56.370 58.000 -0.191 0.000 0.840 86 F CB 0.277 39.168 39.000 -0.182 0.000 1.909 86 F HN 0.449 nan 8.300 nan 0.000 0.502 87 Q N -0.684 119.215 119.800 0.165 0.000 2.590 87 Q HA 0.447 4.787 4.340 -0.000 0.000 0.295 87 Q C -1.361 174.386 176.000 -0.423 0.000 0.973 87 Q CA -1.199 54.504 55.803 -0.167 0.000 0.768 87 Q CB 2.480 31.155 28.738 -0.104 0.000 1.479 87 Q HN 0.661 nan 8.270 nan 0.000 0.419 88 S N 1.471 116.861 115.700 -0.516 0.000 2.611 88 S HA -0.050 4.420 4.470 -0.000 0.000 0.317 88 S C 0.531 174.972 174.600 -0.264 0.000 1.208 88 S CA -0.039 57.896 58.200 -0.442 0.000 1.217 88 S CB 0.150 63.219 63.200 -0.219 0.000 1.085 88 S HN 0.367 nan 8.310 nan 0.000 0.529 89 Q N 2.867 122.498 119.800 -0.281 0.000 2.624 89 Q HA -0.054 4.286 4.340 -0.000 0.000 0.219 89 Q C 0.392 176.311 176.000 -0.135 0.000 0.973 89 Q CA 0.583 56.258 55.803 -0.214 0.000 0.983 89 Q CB -0.366 28.232 28.738 -0.234 0.000 0.992 89 Q HN 0.719 nan 8.270 nan 0.000 0.574 90 Q N 1.473 121.207 119.800 -0.111 0.000 2.406 90 Q HA 0.081 4.421 4.340 -0.000 0.000 0.242 90 Q C -0.313 175.648 176.000 -0.064 0.000 1.036 90 Q CA -0.425 55.337 55.803 -0.068 0.000 0.904 90 Q CB 0.523 29.237 28.738 -0.041 0.000 1.244 90 Q HN -0.006 nan 8.270 nan 0.000 0.478 91 R N 3.215 123.678 120.500 -0.062 0.000 4.510 91 R HA 0.064 4.404 4.340 -0.000 0.000 0.170 91 R C -0.131 176.146 176.300 -0.039 0.000 1.906 91 R CA 0.245 56.313 56.100 -0.054 0.000 1.492 91 R CB -0.949 29.320 30.300 -0.053 0.000 1.383 91 R HN 0.401 nan 8.270 nan 0.000 0.823 92 R N 0.357 120.836 120.500 -0.035 0.000 2.664 92 R HA 0.201 4.541 4.340 -0.000 0.000 0.286 92 R C 0.762 177.049 176.300 -0.021 0.000 0.967 92 R CA -0.571 55.514 56.100 -0.024 0.000 0.933 92 R CB 1.371 31.660 30.300 -0.019 0.000 1.146 92 R HN 0.085 nan 8.270 nan 0.000 0.468 93 K N 1.458 121.848 120.400 -0.017 0.000 1.973 93 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 93 K C 1.102 177.697 176.600 -0.008 0.000 1.047 93 K CA 1.932 58.211 56.287 -0.013 0.000 0.937 93 K CB -0.064 32.429 32.500 -0.011 0.000 0.721 93 K HN 0.705 nan 8.250 nan 0.000 0.440 94 D N 1.093 121.490 120.400 -0.005 0.000 2.311 94 D HA -0.102 4.538 4.640 -0.000 0.000 0.212 94 D C 0.280 176.583 176.300 0.005 0.000 0.972 94 D CA 0.667 54.668 54.000 0.001 0.000 0.887 94 D CB -0.852 39.948 40.800 0.001 0.000 0.915 94 D HN 0.039 nan 8.370 nan 0.000 0.497 95 T N 1.226 115.781 114.554 0.002 0.000 2.848 95 T HA 0.093 4.443 4.350 -0.000 0.000 0.340 95 T C 0.920 175.631 174.700 0.019 0.000 1.091 95 T CA 0.498 62.603 62.100 0.009 0.000 1.123 95 T CB 0.768 69.633 68.868 -0.006 0.000 1.042 95 T HN 0.386 nan 8.240 nan 0.000 0.544 96 S N 0.945 116.668 115.700 0.038 0.000 2.694 96 S HA 0.555 5.025 4.470 -0.000 0.000 0.278 96 S C 0.107 174.739 174.600 0.053 0.000 1.152 96 S CA -1.006 57.224 58.200 0.050 0.000 1.010 96 S CB 0.727 63.970 63.200 0.072 0.000 1.104 96 S HN 0.647 nan 8.310 nan 0.000 0.547 97 M N 1.807 121.446 119.600 0.064 0.000 3.074 97 M HA 0.317 4.797 4.480 -0.000 0.000 0.252 97 M C -1.337 175.026 176.300 0.105 0.000 1.181 97 M CA -0.305 55.035 55.300 0.065 0.000 0.771 97 M CB 0.610 33.237 32.600 0.045 0.000 1.375 97 M HN 0.455 nan 8.290 nan 0.000 0.512 98 V N 0.645 120.661 119.914 0.169 0.000 3.109 98 V HA 0.522 4.642 4.120 -0.000 0.000 0.317 98 V C 0.112 176.402 176.094 0.326 0.000 1.074 98 V CA -0.848 61.594 62.300 0.236 0.000 1.033 98 V CB 1.917 33.903 31.823 0.271 0.000 1.111 98 V HN 0.419 nan 8.190 nan 0.000 0.458 99 L N 1.483 122.915 121.223 0.348 0.000 2.334 99 L HA 0.563 4.903 4.340 -0.000 0.000 0.276 99 L C -1.359 175.847 176.870 0.560 0.000 1.014 99 L CA -0.293 54.741 54.840 0.324 0.000 0.815 99 L CB 1.526 43.567 42.059 -0.031 0.000 1.268 99 L HN 0.429 nan 8.230 nan 0.000 0.428 100 F N 2.386 122.283 119.950 -0.089 0.000 2.359 100 F HA 0.470 4.997 4.527 -0.000 0.000 0.369 100 F C 0.047 175.588 175.800 -0.432 0.000 1.084 100 F CA -1.127 56.811 58.000 -0.103 0.000 1.096 100 F CB 0.423 39.460 39.000 0.061 0.000 1.335 100 F HN 0.146 nan 8.300 nan 0.000 0.457 101 F N 1.341 120.926 119.950 -0.609 0.000 2.234 101 F HA 0.710 5.237 4.527 -0.000 0.000 0.292 101 F C 0.375 175.876 175.800 -0.499 0.000 1.187 101 F CA -1.389 56.200 58.000 -0.685 0.000 1.128 101 F CB 0.235 38.582 39.000 -1.089 0.000 1.507 101 F HN -0.034 nan 8.300 nan 0.000 0.512 102 V N -0.205 119.736 119.914 0.044 0.000 2.924 102 V HA 0.174 4.294 4.120 -0.000 0.000 0.300 102 V C -1.188 175.086 176.094 0.301 0.000 1.227 102 V CA -1.266 61.141 62.300 0.178 0.000 0.954 102 V CB 1.809 33.687 31.823 0.092 0.000 1.055 102 V HN 1.004 nan 8.190 nan 0.000 0.429 103 C N 5.281 124.776 119.300 0.324 0.000 2.435 103 C HA 0.516 4.976 4.460 -0.000 0.000 0.375 103 C C 1.600 176.681 174.990 0.152 0.000 1.281 103 C CA -0.277 58.876 59.018 0.224 0.000 1.963 103 C CB -0.363 27.470 27.740 0.155 0.000 2.490 103 C HN 0.898 nan 8.230 nan 0.000 0.557 104 L N 4.092 125.388 121.223 0.122 0.000 2.558 104 L HA 0.129 4.469 4.340 -0.000 0.000 0.225 104 L C 1.379 178.293 176.870 0.073 0.000 1.128 104 L CA 0.573 55.470 54.840 0.095 0.000 0.868 104 L CB -0.252 41.859 42.059 0.086 0.000 1.006 104 L HN 0.716 nan 8.230 nan 0.000 0.454 105 S N -0.864 114.875 115.700 0.066 0.000 2.499 105 S HA 0.230 4.700 4.470 -0.000 0.000 0.238 105 S C 0.406 175.027 174.600 0.036 0.000 1.205 105 S CA -0.068 58.158 58.200 0.044 0.000 1.203 105 S CB 0.376 63.596 63.200 0.033 0.000 0.954 105 S HN 0.607 nan 8.310 nan 0.000 0.484 106 C N -1.829 117.503 119.300 0.052 0.000 5.735 106 C HA 0.253 4.713 4.460 -0.000 0.000 0.297 106 C C 0.207 175.246 174.990 0.083 0.000 0.608 106 C CA 0.388 59.434 59.018 0.048 0.000 2.352 106 C CB -0.646 27.108 27.740 0.023 0.000 1.898 106 C HN 0.529 nan 8.230 nan 0.000 0.321 107 S N 0.998 116.770 115.700 0.120 0.000 4.059 107 S HA -0.062 4.408 4.470 -0.000 0.000 0.332 107 S C -0.675 174.045 174.600 0.200 0.000 1.053 107 S CA 0.951 59.237 58.200 0.143 0.000 0.932 107 S CB -2.076 61.190 63.200 0.110 0.000 0.849 107 S HN 1.248 nan 8.310 nan 0.000 0.511 108 H N 0.816 119.957 119.070 0.119 0.000 2.476 108 H HA 0.630 5.186 4.556 -0.000 0.000 0.328 108 H C 0.059 175.550 175.328 0.272 0.000 1.073 108 H CA -0.562 55.570 56.048 0.140 0.000 1.229 108 H CB 0.516 30.313 29.762 0.058 0.000 1.432 108 H HN 0.406 nan 8.280 nan 0.000 0.477 109 I N 7.749 128.104 120.570 -0.358 0.000 2.278 109 I HA 0.111 4.281 4.170 -0.000 0.000 0.296 109 I C -0.649 175.269 176.117 -0.331 0.000 1.121 109 I CA -0.274 60.893 61.300 -0.222 0.000 1.267 109 I CB -0.600 37.332 38.000 -0.114 0.000 1.447 109 I HN 0.414 nan 8.210 nan 0.000 0.509 110 F N 3.126 122.888 119.950 -0.312 0.000 2.460 110 F HA 0.625 5.152 4.527 -0.000 0.000 0.341 110 F C 0.399 176.056 175.800 -0.238 0.000 1.130 110 F CA -0.769 57.067 58.000 -0.273 0.000 0.962 110 F CB 0.459 39.347 39.000 -0.187 0.000 1.171 110 F HN 0.128 nan 8.300 nan 0.000 0.436 111 T N 1.274 115.665 114.554 -0.271 0.000 2.681 111 T HA 0.179 4.529 4.350 -0.000 0.000 0.333 111 T C 1.030 175.612 174.700 -0.196 0.000 1.049 111 T CA 0.299 62.241 62.100 -0.264 0.000 1.002 111 T CB 0.738 69.424 68.868 -0.304 0.000 1.161 111 T HN 0.812 nan 8.240 nan 0.000 0.519 112 S N -1.632 114.034 115.700 -0.056 0.000 2.847 112 S HA 0.181 4.651 4.470 -0.000 0.000 0.254 112 S C 0.057 174.661 174.600 0.005 0.000 1.039 112 S CA -0.550 57.629 58.200 -0.035 0.000 1.113 112 S CB 0.013 63.266 63.200 0.087 0.000 1.092 112 S HN 0.565 nan 8.310 nan 0.000 0.620 113 D N 2.170 122.566 120.400 -0.008 0.000 2.341 113 D HA 0.044 4.684 4.640 -0.000 0.000 0.233 113 D C 0.142 176.441 176.300 -0.001 0.000 1.270 113 D CA 0.947 54.948 54.000 0.001 0.000 0.883 113 D CB 0.392 41.176 40.800 -0.026 0.000 1.207 113 D HN 0.458 nan 8.370 nan 0.000 0.471 114 Q N 0.555 120.359 119.800 0.006 0.000 2.556 114 Q HA 0.144 4.484 4.340 -0.000 0.000 0.301 114 Q C -0.038 175.966 176.000 0.006 0.000 0.768 114 Q CA -0.154 55.651 55.803 0.004 0.000 1.054 114 Q CB 0.892 29.634 28.738 0.008 0.000 1.425 114 Q HN 0.324 nan 8.270 nan 0.000 0.378 115 K N -0.958 119.445 120.400 0.004 0.000 3.118 115 K HA 0.176 4.496 4.320 -0.000 0.000 0.239 115 K C 0.085 176.686 176.600 0.002 0.000 2.173 115 K CA -0.338 55.952 56.287 0.005 0.000 1.423 115 K CB 0.484 32.990 32.500 0.011 0.000 2.463 115 K HN 0.036 nan 8.250 nan 0.000 0.515 116 N N 2.079 120.780 118.700 0.001 0.000 2.413 116 N HA 0.224 4.964 4.740 -0.000 0.000 0.266 116 N C -0.893 174.609 175.510 -0.013 0.000 1.238 116 N CA 0.172 53.220 53.050 -0.003 0.000 0.972 116 N CB 0.971 39.459 38.487 0.001 0.000 1.210 116 N HN 0.056 nan 8.380 nan 0.000 0.547 117 K N 1.296 121.687 120.400 -0.015 0.000 2.507 117 K HA 0.427 4.747 4.320 -0.000 0.000 0.251 117 K C -0.779 175.807 176.600 -0.024 0.000 0.943 117 K CA -0.494 55.781 56.287 -0.021 0.000 0.794 117 K CB 2.314 34.808 32.500 -0.011 0.000 1.188 117 K HN 0.348 nan 8.250 nan 0.000 0.428 118 R N 0.992 121.466 120.500 -0.043 0.000 2.599 118 R HA 0.358 4.698 4.340 -0.000 0.000 0.295 118 R C 0.015 176.296 176.300 -0.033 0.000 0.963 118 R CA -0.635 55.438 56.100 -0.046 0.000 0.883 118 R CB 1.882 32.128 30.300 -0.089 0.000 1.171 118 R HN 0.502 nan 8.270 nan 0.000 0.450 119 T N 0.635 115.184 114.554 -0.008 0.000 2.985 119 T HA 0.086 4.436 4.350 -0.000 0.000 0.254 119 T C 0.346 175.057 174.700 0.018 0.000 1.021 119 T CA 0.244 62.355 62.100 0.019 0.000 0.957 119 T CB 0.454 69.340 68.868 0.030 0.000 1.047 119 T HN 0.429 nan 8.240 nan 0.000 0.511 120 Q N 0.000 119.804 119.800 0.006 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 120 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481