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 3i4n_1_I DATA FIRST_RESID 1 DATA SEQUENCE MTTFRFCRDC NNMLYPREDK ENNRLLFECR TCSYVEEAGS PLVYRHELIT DATA SEQUENCE NIGETAGVVQ DIGSDPTLPR SDRECPKCHS RENVFFQSQQ RRKDTSMVLF DATA SEQUENCE FVCLSCSHIF TSDQKNK 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 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.401 55.300 0.168 0.000 0.988 1 M CB 0.000 32.738 32.600 0.230 0.000 1.302 2 T N 2.716 117.294 114.554 0.040 0.000 0.541 2 T HA -0.127 4.223 4.350 -0.000 0.000 0.774 2 T C 0.097 174.765 174.700 -0.054 0.000 0.992 2 T CA 1.169 63.265 62.100 -0.008 0.000 4.077 2 T CB -0.950 67.931 68.868 0.022 0.000 2.303 2 T HN 0.589 nan 8.240 nan 0.000 0.398 3 T N 3.495 117.973 114.554 -0.126 0.000 2.298 3 T HA 0.056 4.406 4.350 -0.000 0.000 0.188 3 T C 0.613 175.243 174.700 -0.116 0.000 1.147 3 T CA 1.045 63.021 62.100 -0.206 0.000 2.896 3 T CB -1.130 67.661 68.868 -0.128 0.000 0.898 3 T HN 0.563 nan 8.240 nan 0.000 0.347 4 F N 2.592 122.520 119.950 -0.036 0.000 2.294 4 F HA 0.829 5.356 4.527 -0.000 0.000 0.319 4 F C 0.611 176.344 175.800 -0.112 0.000 1.107 4 F CA -2.118 55.832 58.000 -0.084 0.000 1.094 4 F CB 0.611 39.536 39.000 -0.125 0.000 1.508 4 F HN 0.559 nan 8.300 nan 0.000 0.506 5 R N -0.651 120.117 120.500 0.447 0.000 2.766 5 R HA 0.639 4.979 4.340 -0.000 0.000 0.270 5 R C -2.008 174.379 176.300 0.143 0.000 1.035 5 R CA -0.935 55.220 56.100 0.092 0.000 0.911 5 R CB 1.351 31.615 30.300 -0.059 0.000 1.243 5 R HN 0.669 nan 8.270 nan 0.000 0.460 6 F N 0.120 120.048 119.950 -0.037 0.000 2.523 6 F HA 0.590 5.117 4.527 -0.000 0.000 0.329 6 F C 0.808 176.517 175.800 -0.151 0.000 1.061 6 F CA -1.407 56.512 58.000 -0.135 0.000 0.967 6 F CB 1.555 40.489 39.000 -0.111 0.000 1.218 6 F HN 0.647 nan 8.300 nan 0.000 0.480 7 C N 1.622 120.877 119.300 -0.075 0.000 2.539 7 C HA 0.603 5.063 4.460 -0.000 0.000 0.392 7 C C 0.892 175.631 174.990 -0.419 0.000 1.269 7 C CA -1.129 57.602 59.018 -0.479 0.000 2.250 7 C CB 0.632 27.906 27.740 -0.778 0.000 2.584 7 C HN 1.055 nan 8.230 nan 0.000 0.589 8 R N 2.522 122.705 120.500 -0.528 0.000 3.313 8 R HA 0.263 4.603 4.340 -0.000 0.000 0.183 8 R C 0.833 177.010 176.300 -0.205 0.000 0.873 8 R CA 0.359 56.321 56.100 -0.231 0.000 1.253 8 R CB -0.288 29.952 30.300 -0.100 0.000 0.675 8 R HN 0.810 nan 8.270 nan 0.000 0.479 9 D N -0.933 119.425 120.400 -0.071 0.000 4.471 9 D HA -0.269 4.371 4.640 -0.000 0.000 0.191 9 D C 0.321 176.606 176.300 -0.026 0.000 0.625 9 D CA 2.050 56.038 54.000 -0.019 0.000 1.190 9 D CB -1.218 39.593 40.800 0.017 0.000 0.677 9 D HN 0.760 nan 8.370 nan 0.000 0.467 10 C N 1.860 121.138 119.300 -0.037 0.000 2.136 10 C HA 0.582 5.042 4.460 -0.000 0.000 0.381 10 C C 0.488 175.456 174.990 -0.037 0.000 1.039 10 C CA -1.200 57.805 59.018 -0.023 0.000 1.491 10 C CB -1.073 26.665 27.740 -0.004 0.000 1.663 10 C HN 0.398 nan 8.230 nan 0.000 0.470 11 N N 3.501 122.189 118.700 -0.020 0.000 2.328 11 N HA -0.024 4.716 4.740 -0.000 0.000 0.290 11 N C 0.191 175.682 175.510 -0.032 0.000 1.355 11 N CA 0.926 53.989 53.050 0.023 0.000 1.009 11 N CB -0.317 38.220 38.487 0.082 0.000 1.426 11 N HN 0.887 nan 8.380 nan 0.000 0.488 12 N N 0.931 119.594 118.700 -0.062 0.000 3.293 12 N HA 0.338 5.078 4.740 -0.000 0.000 0.301 12 N C -0.768 174.578 175.510 -0.274 0.000 1.491 12 N CA -0.804 52.144 53.050 -0.169 0.000 0.769 12 N CB 0.202 38.635 38.487 -0.089 0.000 2.393 12 N HN 0.292 nan 8.380 nan 0.000 0.487 13 M N 1.393 120.820 119.600 -0.288 0.000 2.528 13 M HA 0.473 4.953 4.480 -0.000 0.000 0.318 13 M C -1.837 174.203 176.300 -0.434 0.000 1.195 13 M CA -0.267 54.739 55.300 -0.490 0.000 1.000 13 M CB 1.221 33.398 32.600 -0.705 0.000 1.615 13 M HN 0.271 nan 8.290 nan 0.000 0.469 14 L N 4.803 125.711 121.223 -0.526 0.000 2.353 14 L HA 0.418 4.758 4.340 -0.000 0.000 0.270 14 L C -1.544 175.092 176.870 -0.389 0.000 1.003 14 L CA -0.713 53.944 54.840 -0.304 0.000 0.862 14 L CB 0.524 42.486 42.059 -0.162 0.000 1.221 14 L HN 0.692 nan 8.230 nan 0.000 0.430 15 Y N 3.461 123.725 120.300 -0.060 0.000 2.307 15 Y HA 0.445 4.995 4.550 -0.000 0.000 0.324 15 Y C -2.002 173.982 175.900 0.139 0.000 1.238 15 Y CA -2.802 55.286 58.100 -0.020 0.000 1.280 15 Y CB 0.183 38.640 38.460 -0.005 0.000 1.248 15 Y HN 0.347 nan 8.280 nan 0.000 0.508 16 P HA 0.386 nan 4.420 nan 0.000 0.292 16 P C -0.771 176.680 177.300 0.252 0.000 1.283 16 P CA -0.536 62.834 63.100 0.451 0.000 0.835 16 P CB 1.776 33.763 31.700 0.479 0.000 1.017 17 R N 1.105 121.718 120.500 0.188 0.000 2.867 17 R HA 0.490 4.830 4.340 -0.000 0.000 0.268 17 R C -0.347 175.985 176.300 0.053 0.000 1.014 17 R CA -0.828 55.332 56.100 0.100 0.000 0.946 17 R CB 2.033 32.382 30.300 0.083 0.000 1.208 17 R HN 0.580 nan 8.270 nan 0.000 0.477 18 E N 0.790 121.010 120.200 0.032 0.000 2.212 18 E HA 0.101 4.451 4.350 -0.000 0.000 0.268 18 E C -1.040 175.560 176.600 -0.001 0.000 0.902 18 E CA -0.491 55.916 56.400 0.011 0.000 0.779 18 E CB 1.507 31.218 29.700 0.017 0.000 1.172 18 E HN 0.326 nan 8.360 nan 0.000 0.409 19 D N 4.326 124.717 120.400 -0.014 0.000 2.470 19 D HA 0.037 4.677 4.640 -0.000 0.000 0.226 19 D C 0.646 176.940 176.300 -0.010 0.000 1.196 19 D CA 0.161 54.151 54.000 -0.016 0.000 0.979 19 D CB 0.492 41.276 40.800 -0.027 0.000 1.059 19 D HN 0.441 nan 8.370 nan 0.000 0.515 20 K N 2.262 122.660 120.400 -0.004 0.000 2.001 20 K HA -0.267 4.053 4.320 -0.000 0.000 0.223 20 K C 1.733 178.330 176.600 -0.004 0.000 1.055 20 K CA 1.479 57.765 56.287 -0.002 0.000 0.965 20 K CB -0.070 32.429 32.500 -0.000 0.000 0.730 20 K HN 0.448 nan 8.250 nan 0.000 0.449 21 E N 1.012 121.209 120.200 -0.005 0.000 2.012 21 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 21 E C 1.712 178.307 176.600 -0.008 0.000 1.007 21 E CA 1.411 57.807 56.400 -0.006 0.000 0.816 21 E CB -0.007 29.689 29.700 -0.007 0.000 0.762 21 E HN 0.261 nan 8.360 nan 0.000 0.451 22 N N 1.028 119.721 118.700 -0.011 0.000 2.515 22 N HA -0.054 4.686 4.740 -0.000 0.000 0.185 22 N C -0.520 174.982 175.510 -0.014 0.000 1.109 22 N CA 0.473 53.515 53.050 -0.013 0.000 0.903 22 N CB -0.187 38.289 38.487 -0.017 0.000 0.969 22 N HN 0.176 nan 8.380 nan 0.000 0.450 23 N N 0.939 119.631 118.700 -0.013 0.000 2.482 23 N HA -0.199 4.541 4.740 -0.000 0.000 0.288 23 N C -0.840 174.659 175.510 -0.019 0.000 1.319 23 N CA 0.712 53.755 53.050 -0.012 0.000 0.671 23 N CB -0.631 37.851 38.487 -0.008 0.000 0.911 23 N HN 0.557 nan 8.380 nan 0.000 0.531 24 R N -1.491 118.993 120.500 -0.027 0.000 3.062 24 R HA 0.541 4.880 4.340 -0.000 0.000 0.279 24 R C -1.934 174.329 176.300 -0.062 0.000 1.003 24 R CA -1.166 54.908 56.100 -0.044 0.000 0.872 24 R CB 0.431 30.702 30.300 -0.049 0.000 1.280 24 R HN 0.075 nan 8.270 nan 0.000 0.516 25 L N 1.765 122.927 121.223 -0.102 0.000 2.292 25 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 25 L C -1.338 175.376 176.870 -0.260 0.000 1.065 25 L CA -0.259 54.484 54.840 -0.162 0.000 0.806 25 L CB 1.180 43.119 42.059 -0.200 0.000 1.175 25 L HN 0.636 nan 8.230 nan 0.000 0.431 26 L N 6.047 127.147 121.223 -0.205 0.000 2.381 26 L HA 0.471 4.811 4.340 -0.000 0.000 0.274 26 L C -0.662 176.180 176.870 -0.047 0.000 0.988 26 L CA -0.384 54.353 54.840 -0.171 0.000 0.824 26 L CB 1.518 43.543 42.059 -0.057 0.000 1.263 26 L HN 0.521 nan 8.230 nan 0.000 0.410 27 F N 1.814 121.814 119.950 0.084 0.000 2.370 27 F HA 0.480 5.007 4.527 -0.000 0.000 0.324 27 F C 0.629 176.518 175.800 0.149 0.000 1.116 27 F CA -0.380 57.689 58.000 0.115 0.000 1.123 27 F CB 1.571 40.642 39.000 0.118 0.000 1.238 27 F HN 0.560 nan 8.300 nan 0.000 0.536 28 E N -0.395 120.047 120.200 0.403 0.000 2.449 28 E HA 0.463 4.813 4.350 -0.000 0.000 0.278 28 E C -2.028 174.778 176.600 0.342 0.000 1.059 28 E CA -1.132 55.472 56.400 0.341 0.000 0.854 28 E CB 1.768 31.610 29.700 0.237 0.000 1.465 28 E HN 0.593 nan 8.360 nan 0.000 0.462 29 C N 0.746 120.229 119.300 0.305 0.000 2.408 29 C HA 0.600 5.060 4.460 -0.000 0.000 0.321 29 C C 0.199 175.301 174.990 0.187 0.000 1.245 29 C CA -0.488 58.687 59.018 0.261 0.000 1.523 29 C CB 0.369 28.219 27.740 0.182 0.000 2.178 29 C HN 0.814 nan 8.230 nan 0.000 0.488 30 R N 2.956 123.551 120.500 0.157 0.000 2.515 30 R HA 0.165 4.505 4.340 -0.000 0.000 0.294 30 R C 0.586 176.900 176.300 0.024 0.000 1.021 30 R CA 0.103 56.204 56.100 0.002 0.000 1.081 30 R CB 0.206 30.374 30.300 -0.220 0.000 1.263 30 R HN 0.803 nan 8.270 nan 0.000 0.557 31 T N -0.737 113.859 114.554 0.070 0.000 3.182 31 T HA 0.159 4.509 4.350 -0.000 0.000 0.277 31 T C 0.286 175.015 174.700 0.049 0.000 1.013 31 T CA -0.168 61.961 62.100 0.048 0.000 0.900 31 T CB -0.131 68.765 68.868 0.047 0.000 1.098 31 T HN 0.492 nan 8.240 nan 0.000 0.543 32 C N -1.392 117.947 119.300 0.065 0.000 3.302 32 C HA 0.529 4.989 4.460 -0.000 0.000 0.318 32 C C 0.597 175.639 174.990 0.087 0.000 2.009 32 C CA -0.360 58.702 59.018 0.073 0.000 1.085 32 C CB 0.761 28.555 27.740 0.090 0.000 2.243 32 C HN 0.001 nan 8.230 nan 0.000 0.387 33 S N -1.035 114.729 115.700 0.108 0.000 2.666 33 S HA 0.247 4.717 4.470 -0.000 0.000 0.239 33 S C -0.069 174.608 174.600 0.128 0.000 1.031 33 S CA -0.013 58.243 58.200 0.093 0.000 1.015 33 S CB -0.291 62.942 63.200 0.056 0.000 0.981 33 S HN 0.728 nan 8.310 nan 0.000 0.547 34 Y N 2.930 123.258 120.300 0.047 0.000 2.986 34 Y HA 0.117 4.667 4.550 -0.000 0.000 0.342 34 Y C -0.123 175.818 175.900 0.067 0.000 1.275 34 Y CA 0.753 58.886 58.100 0.055 0.000 1.527 34 Y CB 0.331 38.829 38.460 0.063 0.000 1.296 34 Y HN -0.033 nan 8.280 nan 0.000 0.628 35 V N 3.573 123.193 119.914 -0.490 0.000 3.232 35 V HA 0.517 4.637 4.120 -0.000 0.000 0.303 35 V C -1.382 174.463 176.094 -0.415 0.000 1.311 35 V CA -0.735 61.438 62.300 -0.211 0.000 1.061 35 V CB 2.339 34.094 31.823 -0.114 0.000 1.085 35 V HN 0.808 nan 8.190 nan 0.000 0.447 36 E N -0.025 120.121 120.200 -0.090 0.000 2.745 36 E HA 0.289 4.639 4.350 -0.000 0.000 0.306 36 E C -1.025 175.563 176.600 -0.020 0.000 1.090 36 E CA -0.871 55.500 56.400 -0.049 0.000 0.893 36 E CB 1.168 30.921 29.700 0.088 0.000 1.205 36 E HN 0.815 nan 8.360 nan 0.000 0.438 37 E N 2.540 122.699 120.200 -0.068 0.000 2.422 37 E HA 0.336 4.686 4.350 -0.000 0.000 0.260 37 E C 0.011 176.485 176.600 -0.210 0.000 1.108 37 E CA -0.192 56.128 56.400 -0.133 0.000 0.943 37 E CB 0.660 30.304 29.700 -0.094 0.000 0.961 37 E HN 0.644 nan 8.360 nan 0.000 0.443 38 A N 1.825 124.417 122.820 -0.381 0.000 2.520 38 A HA 0.240 4.560 4.320 -0.000 0.000 0.235 38 A C 1.059 178.559 177.584 -0.140 0.000 1.065 38 A CA 0.412 52.142 52.037 -0.512 0.000 0.764 38 A CB 0.187 18.910 19.000 -0.461 0.000 1.002 38 A HN 0.796 nan 8.150 nan 0.000 0.502 39 G N -0.606 108.211 108.800 0.028 0.000 2.887 39 G HA2 0.395 4.355 3.960 -0.000 0.000 0.211 39 G HA3 0.395 4.355 3.960 -0.000 0.000 0.211 39 G C 0.398 175.345 174.900 0.078 0.000 1.152 39 G CA 0.990 46.146 45.100 0.094 0.000 0.769 39 G HN 1.388 nan 8.290 nan 0.000 0.541 40 S N -0.661 115.088 115.700 0.083 0.000 2.580 40 S HA 0.425 4.895 4.470 -0.000 0.000 0.281 40 S C -2.491 172.156 174.600 0.077 0.000 1.129 40 S CA -0.579 57.666 58.200 0.075 0.000 0.862 40 S CB 1.838 65.097 63.200 0.098 0.000 1.090 40 S HN -0.088 nan 8.310 nan 0.000 0.451 41 P HA 0.124 nan 4.420 nan 0.000 0.242 41 P C 0.216 177.573 177.300 0.094 0.000 1.197 41 P CA 0.080 63.212 63.100 0.052 0.000 0.765 41 P CB -0.166 31.552 31.700 0.030 0.000 0.936 42 L N 0.926 122.222 121.223 0.121 0.000 2.375 42 L HA 0.107 4.447 4.340 -0.000 0.000 0.276 42 L C 1.213 178.205 176.870 0.204 0.000 1.162 42 L CA -0.050 54.869 54.840 0.132 0.000 0.991 42 L CB -0.008 42.112 42.059 0.102 0.000 1.315 42 L HN -0.319 nan 8.230 nan 0.000 0.431 43 V N 4.764 124.813 119.914 0.225 0.000 2.453 43 V HA -0.081 4.039 4.120 -0.000 0.000 0.247 43 V C 0.200 176.483 176.094 0.315 0.000 1.048 43 V CA 1.193 63.668 62.300 0.292 0.000 1.049 43 V CB -0.987 31.002 31.823 0.276 0.000 0.672 43 V HN 0.775 nan 8.190 nan 0.000 0.457 44 Y N -0.065 120.301 120.300 0.110 0.000 2.573 44 Y HA 0.626 5.176 4.550 -0.000 0.000 0.328 44 Y C -0.893 175.059 175.900 0.087 0.000 1.170 44 Y CA -2.027 56.129 58.100 0.093 0.000 1.078 44 Y CB 1.093 39.607 38.460 0.091 0.000 1.341 44 Y HN 0.093 nan 8.280 nan 0.000 0.459 45 R N 3.246 123.631 120.500 -0.191 0.000 2.725 45 R HA 0.419 4.759 4.340 -0.000 0.000 0.277 45 R C -0.964 175.158 176.300 -0.297 0.000 0.987 45 R CA -0.428 55.468 56.100 -0.340 0.000 0.901 45 R CB 1.545 31.802 30.300 -0.072 0.000 1.207 45 R HN 1.013 nan 8.270 nan 0.000 0.463 46 H N 1.602 120.468 119.070 -0.339 0.000 2.334 46 H HA 0.272 4.828 4.556 -0.000 0.000 0.315 46 H C -0.767 174.549 175.328 -0.021 0.000 1.056 46 H CA 1.363 57.348 56.048 -0.103 0.000 1.418 46 H CB 0.366 30.058 29.762 -0.116 0.000 1.464 46 H HN 0.744 nan 8.280 nan 0.000 0.587 47 E N -0.766 119.514 120.200 0.132 0.000 7.548 47 E HA -0.188 4.162 4.350 -0.000 0.000 0.443 47 E C -0.672 176.001 176.600 0.122 0.000 0.387 47 E CA 0.505 56.952 56.400 0.079 0.000 0.714 47 E CB -0.558 29.155 29.700 0.021 0.000 0.961 47 E HN 0.503 nan 8.360 nan 0.000 0.264 48 L N 4.303 125.591 121.223 0.109 0.000 2.588 48 L HA 0.336 4.676 4.340 -0.000 0.000 0.194 48 L C 1.116 178.018 176.870 0.053 0.000 1.070 48 L CA -0.118 54.783 54.840 0.103 0.000 0.852 48 L CB 0.264 42.385 42.059 0.103 0.000 1.199 48 L HN 0.522 nan 8.230 nan 0.000 0.486 49 I N 1.416 122.009 120.570 0.040 0.000 2.270 49 I HA 0.051 4.221 4.170 -0.000 0.000 0.300 49 I C 0.122 176.253 176.117 0.025 0.000 1.186 49 I CA -0.177 61.139 61.300 0.028 0.000 1.431 49 I CB -0.037 37.977 38.000 0.024 0.000 1.485 49 I HN 0.166 nan 8.210 nan 0.000 0.650 50 T N 3.726 118.292 114.554 0.021 0.000 2.734 50 T HA 0.045 4.394 4.350 -0.000 0.000 0.314 50 T C 0.868 175.580 174.700 0.020 0.000 1.057 50 T CA 0.141 62.251 62.100 0.015 0.000 1.047 50 T CB 0.765 69.636 68.868 0.005 0.000 0.991 50 T HN 0.553 nan 8.240 nan 0.000 0.540 51 N N -1.063 117.649 118.700 0.021 0.000 1.900 51 N HA 0.159 4.899 4.740 -0.000 0.000 0.227 51 N C -0.330 175.199 175.510 0.032 0.000 1.411 51 N CA -0.192 52.880 53.050 0.036 0.000 0.780 51 N CB 0.341 38.852 38.487 0.041 0.000 1.082 51 N HN 0.662 nan 8.380 nan 0.000 0.505 52 I N -1.099 119.479 120.570 0.013 0.000 2.363 52 I HA 0.638 4.808 4.170 -0.000 0.000 0.292 52 I C 0.956 177.063 176.117 -0.017 0.000 1.075 52 I CA 0.104 61.406 61.300 0.003 0.000 1.333 52 I CB 0.307 38.304 38.000 -0.006 0.000 1.415 52 I HN 0.154 nan 8.210 nan 0.000 0.502 53 G N 3.848 112.634 108.800 -0.023 0.000 2.485 53 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.181 53 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.181 53 G C 0.636 175.471 174.900 -0.109 0.000 0.999 53 G CA -0.045 45.015 45.100 -0.066 0.000 0.721 53 G HN 0.647 nan 8.290 nan 0.000 0.486 54 E N 0.031 120.203 120.200 -0.046 0.000 2.301 54 E HA -0.126 4.224 4.350 -0.000 0.000 0.202 54 E C 1.627 178.087 176.600 -0.233 0.000 1.017 54 E CA 1.658 58.025 56.400 -0.054 0.000 0.831 54 E CB -0.038 29.809 29.700 0.245 0.000 0.742 54 E HN 0.532 nan 8.360 nan 0.000 0.491 55 T N -1.627 112.863 114.554 -0.108 0.000 3.191 55 T HA 0.235 4.585 4.350 -0.000 0.000 0.285 55 T C 0.027 174.687 174.700 -0.067 0.000 0.887 55 T CA 0.100 62.144 62.100 -0.094 0.000 0.881 55 T CB 0.666 69.674 68.868 0.234 0.000 1.217 55 T HN 0.208 nan 8.240 nan 0.000 0.591 56 A N 1.323 124.100 122.820 -0.071 0.000 2.632 56 A HA 0.392 4.712 4.320 -0.000 0.000 0.231 56 A C 1.322 178.873 177.584 -0.055 0.000 1.027 56 A CA 1.148 53.156 52.037 -0.049 0.000 0.759 56 A CB -0.934 18.028 19.000 -0.064 0.000 0.939 56 A HN 1.589 nan 8.150 nan 0.000 0.505 57 G N 0.018 108.808 108.800 -0.016 0.000 2.587 57 G HA2 0.189 4.149 3.960 -0.000 0.000 0.245 57 G HA3 0.189 4.149 3.960 -0.000 0.000 0.245 57 G C -0.375 174.548 174.900 0.038 0.000 0.959 57 G CA -0.072 45.026 45.100 -0.004 0.000 1.268 57 G HN 1.933 nan 8.290 nan 0.000 0.448 58 V N 3.713 123.664 119.914 0.061 0.000 2.666 58 V HA 0.207 4.327 4.120 -0.000 0.000 0.269 58 V C 0.938 177.072 176.094 0.066 0.000 0.926 58 V CA -0.339 62.018 62.300 0.097 0.000 1.035 58 V CB 0.984 32.888 31.823 0.134 0.000 1.099 58 V HN 0.805 nan 8.190 nan 0.000 0.519 59 V N 1.148 121.092 119.914 0.050 0.000 3.367 59 V HA -0.074 4.046 4.120 -0.000 0.000 0.304 59 V C 1.857 177.975 176.094 0.040 0.000 1.131 59 V CA 0.433 62.755 62.300 0.038 0.000 1.233 59 V CB 0.676 32.517 31.823 0.029 0.000 1.021 59 V HN 0.816 nan 8.190 nan 0.000 0.497 60 Q N 0.957 120.777 119.800 0.034 0.000 2.291 60 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 60 Q C 1.480 177.497 176.000 0.029 0.000 0.976 60 Q CA 1.705 57.528 55.803 0.033 0.000 0.875 60 Q CB -0.260 28.495 28.738 0.028 0.000 0.927 60 Q HN 0.814 nan 8.270 nan 0.000 0.450 61 D N 0.039 120.455 120.400 0.027 0.000 2.371 61 D HA -0.109 4.531 4.640 -0.000 0.000 0.221 61 D C 1.441 177.757 176.300 0.028 0.000 0.986 61 D CA 0.335 54.349 54.000 0.024 0.000 0.899 61 D CB -0.081 40.732 40.800 0.022 0.000 0.902 61 D HN 0.415 nan 8.370 nan 0.000 0.530 62 I N 0.978 121.570 120.570 0.035 0.000 2.908 62 I HA -0.171 3.999 4.170 -0.000 0.000 0.271 62 I C 1.649 177.780 176.117 0.023 0.000 1.275 62 I CA 0.904 62.228 61.300 0.041 0.000 1.446 62 I CB 0.063 38.094 38.000 0.053 0.000 1.092 62 I HN -0.094 nan 8.210 nan 0.000 0.482 63 G N -0.736 108.075 108.800 0.019 0.000 3.126 63 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.224 63 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.224 63 G C 1.300 176.209 174.900 0.016 0.000 1.142 63 G CA 0.489 45.596 45.100 0.013 0.000 0.759 63 G HN 0.522 nan 8.290 nan 0.000 0.550 64 S N -1.026 114.685 115.700 0.019 0.000 2.502 64 S HA 0.098 4.568 4.470 -0.000 0.000 0.215 64 S C 0.496 175.107 174.600 0.020 0.000 1.009 64 S CA -0.210 58.001 58.200 0.018 0.000 0.908 64 S CB 0.272 63.482 63.200 0.017 0.000 0.801 64 S HN 0.077 nan 8.310 nan 0.000 0.505 65 D N 4.586 125.000 120.400 0.024 0.000 2.357 65 D HA 0.150 4.790 4.640 -0.000 0.000 0.265 65 D C -1.141 175.174 176.300 0.025 0.000 1.334 65 D CA -1.510 52.505 54.000 0.025 0.000 0.984 65 D CB 1.407 42.228 40.800 0.035 0.000 1.077 65 D HN 0.210 nan 8.370 nan 0.000 0.514 66 P HA -0.198 nan 4.420 nan 0.000 0.218 66 P C 1.379 178.693 177.300 0.023 0.000 1.148 66 P CA 1.203 64.316 63.100 0.021 0.000 0.822 66 P CB -0.049 31.661 31.700 0.016 0.000 0.784 67 T N -1.774 112.792 114.554 0.019 0.000 2.778 67 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 67 T C 1.127 175.839 174.700 0.021 0.000 1.050 67 T CA 0.649 62.758 62.100 0.015 0.000 1.137 67 T CB -1.178 67.696 68.868 0.010 0.000 0.860 67 T HN 0.013 nan 8.240 nan 0.000 0.468 68 L N 3.483 124.727 121.223 0.035 0.000 2.380 68 L HA 0.345 4.685 4.340 -0.000 0.000 0.273 68 L C -1.706 175.210 176.870 0.077 0.000 1.138 68 L CA -2.305 52.565 54.840 0.050 0.000 0.832 68 L CB 0.448 42.544 42.059 0.061 0.000 1.124 68 L HN 0.174 nan 8.230 nan 0.000 0.454 69 P HA 0.153 nan 4.420 nan 0.000 0.272 69 P C -1.141 176.382 177.300 0.373 0.000 1.240 69 P CA -0.480 62.767 63.100 0.244 0.000 0.791 69 P CB 0.792 32.587 31.700 0.158 0.000 0.978 70 R N 0.633 121.298 120.500 0.275 0.000 2.494 70 R HA 0.515 4.855 4.340 -0.000 0.000 0.305 70 R C 0.036 176.229 176.300 -0.178 0.000 0.959 70 R CA -0.596 55.518 56.100 0.023 0.000 0.864 70 R CB 1.467 31.781 30.300 0.025 0.000 1.159 70 R HN 0.634 nan 8.270 nan 0.000 0.446 71 S N -0.137 115.285 115.700 -0.463 0.000 2.536 71 S HA 0.342 4.812 4.470 -0.000 0.000 0.298 71 S C -0.158 174.369 174.600 -0.121 0.000 1.083 71 S CA -0.870 57.077 58.200 -0.423 0.000 0.995 71 S CB 1.954 64.683 63.200 -0.785 0.000 1.058 71 S HN 0.572 nan 8.310 nan 0.000 0.488 72 D N 1.195 121.577 120.400 -0.030 0.000 2.894 72 D HA 0.153 4.793 4.640 -0.000 0.000 0.273 72 D C -0.153 176.164 176.300 0.028 0.000 1.328 72 D CA -0.518 53.487 54.000 0.009 0.000 0.845 72 D CB -0.070 40.735 40.800 0.010 0.000 1.072 72 D HN 0.424 nan 8.370 nan 0.000 0.484 73 R N 1.208 121.742 120.500 0.057 0.000 2.357 73 R HA 0.189 4.529 4.340 -0.000 0.000 0.296 73 R C 0.408 176.716 176.300 0.013 0.000 1.052 73 R CA -0.524 55.595 56.100 0.031 0.000 0.988 73 R CB 1.187 31.486 30.300 -0.002 0.000 1.025 73 R HN 0.322 nan 8.270 nan 0.000 0.469 74 E N 2.881 123.051 120.200 -0.049 0.000 2.220 74 E HA 0.077 4.427 4.350 -0.000 0.000 0.272 74 E C 0.301 176.731 176.600 -0.284 0.000 1.099 74 E CA -0.721 55.648 56.400 -0.050 0.000 0.907 74 E CB 0.100 29.836 29.700 0.060 0.000 1.022 74 E HN 0.592 nan 8.360 nan 0.000 0.428 75 C N 2.572 121.614 119.300 -0.431 0.000 2.820 75 C HA 0.098 4.558 4.460 -0.000 0.000 0.359 75 C C -1.051 173.481 174.990 -0.763 0.000 1.357 75 C CA -1.073 57.385 59.018 -0.933 0.000 2.197 75 C CB -0.157 27.335 27.740 -0.413 0.000 2.569 75 C HN 0.629 nan 8.230 nan 0.000 0.753 76 P HA 0.005 nan 4.420 nan 0.000 0.226 76 P C 0.929 177.901 177.300 -0.546 0.000 1.153 76 P CA 1.640 64.460 63.100 -0.467 0.000 0.777 76 P CB 0.055 31.648 31.700 -0.178 0.000 0.794 77 K N -1.395 118.631 120.400 -0.623 0.000 2.506 77 K HA 0.101 4.421 4.320 -0.000 0.000 0.237 77 K C 1.372 177.688 176.600 -0.473 0.000 1.276 77 K CA 0.707 56.682 56.287 -0.521 0.000 0.753 77 K CB -0.619 31.604 32.500 -0.461 0.000 1.627 77 K HN 0.054 nan 8.250 nan 0.000 0.397 78 C N 2.950 122.049 119.300 -0.334 0.000 2.399 78 C HA 0.238 4.698 4.460 -0.000 0.000 0.348 78 C C 0.418 175.338 174.990 -0.115 0.000 1.318 78 C CA -0.519 58.391 59.018 -0.180 0.000 1.621 78 C CB -2.260 25.418 27.740 -0.103 0.000 1.683 78 C HN 0.441 nan 8.230 nan 0.000 0.595 79 H N 1.246 120.232 119.070 -0.138 0.000 2.283 79 H HA -0.151 4.405 4.556 -0.000 0.000 0.333 79 H C 1.104 176.378 175.328 -0.090 0.000 0.954 79 H CA 1.432 57.401 56.048 -0.132 0.000 1.114 79 H CB -1.081 28.615 29.762 -0.110 0.000 1.510 79 H HN 0.712 nan 8.280 nan 0.000 0.377 80 S N -0.442 115.261 115.700 0.005 0.000 2.640 80 S HA 0.389 4.859 4.470 -0.000 0.000 0.262 80 S C 1.471 176.089 174.600 0.030 0.000 1.232 80 S CA -0.438 57.774 58.200 0.021 0.000 0.988 80 S CB 1.148 64.362 63.200 0.024 0.000 1.034 80 S HN 0.485 nan 8.310 nan 0.000 0.569 81 R N -0.037 120.483 120.500 0.033 0.000 2.582 81 R HA 0.199 4.539 4.340 -0.000 0.000 0.453 81 R C -0.933 175.385 176.300 0.030 0.000 0.969 81 R CA -0.003 56.117 56.100 0.034 0.000 1.113 81 R CB 0.606 30.917 30.300 0.018 0.000 1.507 81 R HN 0.508 nan 8.270 nan 0.000 0.587 82 E N 1.607 121.832 120.200 0.040 0.000 2.267 82 E HA 0.258 4.608 4.350 -0.000 0.000 0.241 82 E C -0.788 175.833 176.600 0.035 0.000 0.950 82 E CA -0.359 56.057 56.400 0.026 0.000 0.776 82 E CB 0.828 30.542 29.700 0.025 0.000 1.207 82 E HN 0.150 nan 8.360 nan 0.000 0.436 83 N N 1.042 119.743 118.700 0.002 0.000 2.381 83 N HA 0.402 5.142 4.740 -0.000 0.000 0.294 83 N C -1.249 174.169 175.510 -0.153 0.000 1.216 83 N CA -0.630 52.402 53.050 -0.031 0.000 0.803 83 N CB 2.731 41.253 38.487 0.059 0.000 1.372 83 N HN 0.124 nan 8.380 nan 0.000 0.500 84 V N 3.058 122.860 119.914 -0.188 0.000 2.516 84 V HA 0.393 4.513 4.120 -0.000 0.000 0.271 84 V C -0.780 175.180 176.094 -0.222 0.000 0.992 84 V CA -0.700 61.515 62.300 -0.141 0.000 0.857 84 V CB -0.535 31.243 31.823 -0.075 0.000 1.047 84 V HN 0.602 nan 8.190 nan 0.000 0.455 85 F N 5.520 125.163 119.950 -0.511 0.000 2.375 85 F HA 0.884 5.411 4.527 -0.000 0.000 0.313 85 F C -0.181 175.342 175.800 -0.461 0.000 1.176 85 F CA -0.619 56.936 58.000 -0.742 0.000 1.142 85 F CB 0.743 39.109 39.000 -1.057 0.000 1.275 85 F HN 0.498 nan 8.300 nan 0.000 0.544 86 F N -1.637 118.234 119.950 -0.132 0.000 3.169 86 F HA 0.505 5.032 4.527 -0.000 0.000 0.325 86 F C -1.588 174.064 175.800 -0.246 0.000 1.175 86 F CA -2.053 55.814 58.000 -0.222 0.000 0.887 86 F CB 0.549 39.438 39.000 -0.186 0.000 1.457 86 F HN 0.549 nan 8.300 nan 0.000 0.496 87 Q N -0.062 119.743 119.800 0.008 0.000 2.286 87 Q HA 0.548 4.888 4.340 -0.000 0.000 0.250 87 Q C -0.534 175.141 176.000 -0.543 0.000 1.021 87 Q CA -1.322 54.377 55.803 -0.172 0.000 0.930 87 Q CB 1.794 30.451 28.738 -0.135 0.000 1.266 87 Q HN 0.741 nan 8.270 nan 0.000 0.491 88 S N 0.407 115.825 115.700 -0.469 0.000 2.558 88 S HA -0.074 4.396 4.470 -0.000 0.000 0.293 88 S C 0.563 174.891 174.600 -0.454 0.000 1.292 88 S CA -0.002 57.881 58.200 -0.528 0.000 1.063 88 S CB 0.354 63.447 63.200 -0.179 0.000 0.831 88 S HN 0.451 nan 8.310 nan 0.000 0.499 89 Q N 2.320 121.825 119.800 -0.492 0.000 2.360 89 Q HA 0.077 4.417 4.340 -0.000 0.000 0.202 89 Q C 0.388 176.251 176.000 -0.228 0.000 0.915 89 Q CA 0.257 55.830 55.803 -0.385 0.000 0.943 89 Q CB -0.015 28.467 28.738 -0.427 0.000 1.064 89 Q HN 0.778 nan 8.270 nan 0.000 0.511 90 Q N 1.815 121.505 119.800 -0.182 0.000 2.369 90 Q HA 0.064 4.404 4.340 -0.000 0.000 0.247 90 Q C -0.273 175.670 176.000 -0.096 0.000 1.083 90 Q CA -0.322 55.415 55.803 -0.110 0.000 0.905 90 Q CB 0.464 29.159 28.738 -0.071 0.000 1.305 90 Q HN -0.122 nan 8.270 nan 0.000 0.465 91 R N 3.542 123.988 120.500 -0.089 0.000 4.980 91 R HA 0.046 4.386 4.340 -0.000 0.000 0.190 91 R C -0.357 175.913 176.300 -0.050 0.000 2.095 91 R CA 0.229 56.285 56.100 -0.073 0.000 1.717 91 R CB -0.875 29.383 30.300 -0.070 0.000 1.337 91 R HN 0.434 nan 8.270 nan 0.000 0.820 92 R N 1.122 121.596 120.500 -0.043 0.000 2.246 92 R HA 0.117 4.457 4.340 -0.000 0.000 0.332 92 R C 0.727 177.015 176.300 -0.021 0.000 0.974 92 R CA -0.357 55.727 56.100 -0.026 0.000 0.837 92 R CB 0.799 31.087 30.300 -0.018 0.000 1.145 92 R HN 0.160 nan 8.270 nan 0.000 0.467 93 K N 1.980 122.369 120.400 -0.018 0.000 2.137 93 K HA -0.335 3.985 4.320 -0.000 0.000 0.216 93 K C 0.869 177.465 176.600 -0.008 0.000 1.052 93 K CA 2.461 58.740 56.287 -0.013 0.000 0.939 93 K CB -0.174 32.320 32.500 -0.009 0.000 0.724 93 K HN 0.683 nan 8.250 nan 0.000 0.465 94 D N 0.891 121.289 120.400 -0.003 0.000 2.104 94 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 94 D C 0.577 176.882 176.300 0.007 0.000 0.994 94 D CA 0.998 55.001 54.000 0.004 0.000 0.830 94 D CB -1.194 39.611 40.800 0.007 0.000 0.959 94 D HN 0.124 nan 8.370 nan 0.000 0.452 95 T N 1.313 115.870 114.554 0.005 0.000 2.770 95 T HA 0.003 4.353 4.350 -0.000 0.000 0.287 95 T C 0.912 175.624 174.700 0.020 0.000 1.025 95 T CA 0.768 62.875 62.100 0.012 0.000 1.143 95 T CB 0.445 69.309 68.868 -0.007 0.000 1.077 95 T HN 0.421 nan 8.240 nan 0.000 0.476 96 S N 1.816 117.541 115.700 0.041 0.000 2.623 96 S HA 0.546 5.016 4.470 -0.000 0.000 0.278 96 S C 0.402 175.035 174.600 0.054 0.000 1.148 96 S CA -0.913 57.316 58.200 0.048 0.000 1.028 96 S CB 0.745 63.983 63.200 0.063 0.000 1.145 96 S HN 0.656 nan 8.310 nan 0.000 0.523 97 M N 1.318 120.956 119.600 0.064 0.000 2.911 97 M HA 0.328 4.808 4.480 -0.000 0.000 0.381 97 M C -1.040 175.323 176.300 0.106 0.000 1.287 97 M CA -0.285 55.053 55.300 0.063 0.000 0.858 97 M CB 1.069 33.687 32.600 0.030 0.000 1.385 97 M HN 0.325 nan 8.290 nan 0.000 0.504 98 V N 1.065 121.077 119.914 0.164 0.000 3.264 98 V HA 0.384 4.504 4.120 -0.000 0.000 0.304 98 V C 0.376 176.666 176.094 0.327 0.000 1.086 98 V CA -0.423 62.000 62.300 0.206 0.000 1.090 98 V CB 1.250 33.174 31.823 0.169 0.000 1.112 98 V HN 0.370 nan 8.190 nan 0.000 0.472 99 L N 0.755 122.192 121.223 0.357 0.000 2.303 99 L HA 0.634 4.974 4.340 -0.000 0.000 0.266 99 L C -1.342 175.898 176.870 0.617 0.000 1.011 99 L CA -0.507 54.597 54.840 0.440 0.000 0.818 99 L CB 1.688 43.818 42.059 0.117 0.000 1.326 99 L HN 0.388 nan 8.230 nan 0.000 0.435 100 F N 0.813 120.788 119.950 0.040 0.000 2.507 100 F HA 0.502 5.029 4.527 -0.000 0.000 0.328 100 F C -0.520 175.098 175.800 -0.302 0.000 1.136 100 F CA -1.022 57.000 58.000 0.036 0.000 0.930 100 F CB 1.228 40.366 39.000 0.229 0.000 1.166 100 F HN 0.038 nan 8.300 nan 0.000 0.436 101 F N 2.579 122.242 119.950 -0.477 0.000 2.415 101 F HA 0.605 5.132 4.527 -0.000 0.000 0.348 101 F C -0.022 175.387 175.800 -0.652 0.000 1.119 101 F CA -1.419 56.150 58.000 -0.718 0.000 1.069 101 F CB 1.352 39.645 39.000 -1.179 0.000 1.124 101 F HN 0.022 nan 8.300 nan 0.000 0.472 102 V N 3.308 123.077 119.914 -0.241 0.000 2.370 102 V HA 0.217 4.337 4.120 -0.000 0.000 0.283 102 V C -0.014 176.095 176.094 0.025 0.000 1.023 102 V CA -0.941 61.305 62.300 -0.090 0.000 0.857 102 V CB 1.505 33.254 31.823 -0.123 0.000 0.985 102 V HN 0.981 nan 8.190 nan 0.000 0.443 103 C N 5.811 125.211 119.300 0.167 0.000 2.601 103 C HA 0.349 4.809 4.460 -0.000 0.000 0.409 103 C C 1.695 176.741 174.990 0.093 0.000 1.293 103 C CA -0.316 58.810 59.018 0.179 0.000 2.101 103 C CB -0.354 27.532 27.740 0.243 0.000 2.639 103 C HN 0.927 nan 8.230 nan 0.000 0.592 104 L N 3.760 125.022 121.223 0.064 0.000 2.529 104 L HA 0.107 4.447 4.340 -0.000 0.000 0.223 104 L C 1.657 178.549 176.870 0.037 0.000 1.113 104 L CA 0.527 55.391 54.840 0.040 0.000 0.861 104 L CB -0.317 41.758 42.059 0.026 0.000 1.012 104 L HN 0.693 nan 8.230 nan 0.000 0.461 105 S N -0.369 115.356 115.700 0.042 0.000 2.526 105 S HA 0.171 4.641 4.470 -0.000 0.000 0.247 105 S C 0.725 175.336 174.600 0.019 0.000 1.076 105 S CA 0.154 58.369 58.200 0.025 0.000 1.105 105 S CB -0.173 63.037 63.200 0.015 0.000 0.793 105 S HN 0.676 nan 8.310 nan 0.000 0.458 106 C N -2.874 116.447 119.300 0.036 0.000 6.077 106 C HA 0.151 4.611 4.460 -0.000 0.000 0.230 106 C C 0.158 175.189 174.990 0.069 0.000 0.896 106 C CA 0.028 59.066 59.018 0.034 0.000 2.243 106 C CB -0.952 26.788 27.740 0.001 0.000 1.371 106 C HN 0.417 nan 8.230 nan 0.000 0.384 107 S N 1.502 117.262 115.700 0.099 0.000 4.012 107 S HA -0.033 4.437 4.470 -0.000 0.000 0.494 107 S C -0.547 174.166 174.600 0.188 0.000 0.810 107 S CA 1.002 59.271 58.200 0.115 0.000 1.309 107 S CB -1.629 61.619 63.200 0.081 0.000 0.822 107 S HN 1.200 nan 8.310 nan 0.000 0.644 108 H N 0.564 119.691 119.070 0.096 0.000 2.570 108 H HA 0.791 5.347 4.556 -0.000 0.000 0.342 108 H C 0.614 176.029 175.328 0.145 0.000 1.245 108 H CA -0.662 55.468 56.048 0.138 0.000 1.318 108 H CB 0.642 30.522 29.762 0.196 0.000 1.694 108 H HN 0.368 nan 8.280 nan 0.000 0.592 109 I N 3.261 123.642 120.570 -0.315 0.000 2.864 109 I HA 0.114 4.284 4.170 -0.000 0.000 0.328 109 I C -0.759 175.240 176.117 -0.197 0.000 1.436 109 I CA -0.289 60.908 61.300 -0.171 0.000 0.821 109 I CB -0.106 37.864 38.000 -0.050 0.000 2.121 109 I HN 0.250 nan 8.210 nan 0.000 0.582 110 F N -0.350 119.480 119.950 -0.201 0.000 2.444 110 F HA 0.663 5.190 4.527 -0.000 0.000 0.331 110 F C 0.421 176.204 175.800 -0.028 0.000 1.167 110 F CA -0.088 57.835 58.000 -0.127 0.000 1.262 110 F CB 0.212 39.178 39.000 -0.057 0.000 1.196 110 F HN -0.141 nan 8.300 nan 0.000 0.583 111 T N 0.170 114.729 114.554 0.008 0.000 2.949 111 T HA 0.339 4.689 4.350 -0.000 0.000 0.287 111 T C 0.439 175.170 174.700 0.052 0.000 1.034 111 T CA -0.235 61.838 62.100 -0.044 0.000 1.018 111 T CB 1.548 70.260 68.868 -0.260 0.000 1.135 111 T HN 0.746 nan 8.240 nan 0.000 0.532 112 S N -0.169 115.616 115.700 0.141 0.000 2.574 112 S HA 0.174 4.644 4.470 -0.000 0.000 0.242 112 S C 0.091 174.746 174.600 0.092 0.000 0.982 112 S CA -0.576 57.701 58.200 0.129 0.000 0.977 112 S CB -0.159 63.220 63.200 0.299 0.000 0.814 112 S HN 0.618 nan 8.310 nan 0.000 0.464 113 D N 2.079 122.503 120.400 0.039 0.000 2.399 113 D HA 0.132 4.772 4.640 -0.000 0.000 0.241 113 D C 0.068 176.381 176.300 0.021 0.000 1.133 113 D CA 0.378 54.390 54.000 0.021 0.000 0.890 113 D CB 0.790 41.573 40.800 -0.028 0.000 1.201 113 D HN 0.401 nan 8.370 nan 0.000 0.432 114 Q N 2.040 121.855 119.800 0.024 0.000 2.144 114 Q HA 0.184 4.524 4.340 -0.000 0.000 0.305 114 Q C 0.250 176.260 176.000 0.015 0.000 0.876 114 Q CA -0.166 55.649 55.803 0.020 0.000 1.130 114 Q CB 1.065 29.819 28.738 0.026 0.000 1.267 114 Q HN 0.328 nan 8.270 nan 0.000 0.433 115 K N -0.843 119.563 120.400 0.011 0.000 2.782 115 K HA 0.182 4.502 4.320 -0.000 0.000 0.193 115 K C 0.249 176.852 176.600 0.004 0.000 1.592 115 K CA 0.074 56.367 56.287 0.010 0.000 1.247 115 K CB 0.923 33.431 32.500 0.014 0.000 1.691 115 K HN 0.079 nan 8.250 nan 0.000 0.605 116 N N 0.762 119.461 118.700 -0.002 0.000 2.906 116 N HA 0.424 5.164 4.740 -0.000 0.000 0.327 116 N C -0.825 174.675 175.510 -0.017 0.000 1.344 116 N CA -0.411 52.633 53.050 -0.009 0.000 0.823 116 N CB 1.829 40.308 38.487 -0.013 0.000 1.351 116 N HN -0.124 nan 8.380 nan 0.000 0.604 117 K N 0.000 120.386 120.400 -0.023 0.000 2.780 117 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 117 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 117 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543