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 2e2h_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 0.000 174.599 174.700 -0.168 0.000 1.109 2 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 2 T CB 0.000 68.911 68.868 0.072 0.000 0.612 3 T N 1.759 116.177 114.554 -0.226 0.000 0.787 3 T HA 0.222 4.572 4.350 -0.000 0.000 0.750 3 T C -0.279 174.228 174.700 -0.321 0.000 0.987 3 T CA 0.699 62.266 62.100 -0.888 0.000 3.957 3 T CB -2.442 65.862 68.868 -0.941 0.000 2.240 3 T HN 2.235 nan 8.240 nan 0.000 0.395 4 F N -0.138 119.597 119.950 -0.358 0.000 2.942 4 F HA 0.316 4.843 4.527 -0.000 0.000 0.281 4 F C -0.397 175.065 175.800 -0.563 0.000 1.039 4 F CA -0.450 57.324 58.000 -0.376 0.000 1.178 4 F CB -1.599 37.245 39.000 -0.261 0.000 2.182 4 F HN 1.019 nan 8.300 nan 0.000 0.420 5 R N 0.293 120.679 120.500 -0.190 0.000 3.139 5 R HA 0.908 5.248 4.340 -0.000 0.000 0.218 5 R C -1.038 174.938 176.300 -0.541 0.000 1.637 5 R CA -0.114 55.869 56.100 -0.194 0.000 0.971 5 R CB 1.365 31.622 30.300 -0.070 0.000 2.211 5 R HN 0.097 nan 8.270 nan 0.000 0.535 6 F N -1.774 118.170 119.950 -0.010 0.000 3.168 6 F HA 0.415 4.942 4.527 -0.000 0.000 0.330 6 F C -0.549 175.211 175.800 -0.066 0.000 1.220 6 F CA -1.040 56.933 58.000 -0.045 0.000 0.960 6 F CB 1.449 40.432 39.000 -0.028 0.000 1.501 6 F HN 0.341 nan 8.300 nan 0.000 0.521 7 C N 1.059 120.441 119.300 0.136 0.000 2.401 7 C HA 0.527 4.987 4.460 -0.000 0.000 0.356 7 C C 1.176 176.127 174.990 -0.066 0.000 1.192 7 C CA -0.273 58.642 59.018 -0.170 0.000 2.028 7 C CB 1.699 29.264 27.740 -0.292 0.000 2.344 7 C HN 0.800 nan 8.230 nan 0.000 0.525 8 R N 0.361 120.813 120.500 -0.080 0.000 2.310 8 R HA 0.134 4.474 4.340 -0.000 0.000 0.199 8 R C 0.631 176.939 176.300 0.013 0.000 0.891 8 R CA 0.802 56.924 56.100 0.037 0.000 1.060 8 R CB -0.032 30.359 30.300 0.152 0.000 1.188 8 R HN 0.771 nan 8.270 nan 0.000 0.607 9 D N -0.675 119.721 120.400 -0.006 0.000 2.354 9 D HA 0.010 4.650 4.640 -0.000 0.000 0.209 9 D C 1.453 177.738 176.300 -0.025 0.000 1.015 9 D CA 0.637 54.654 54.000 0.028 0.000 0.867 9 D CB 0.550 41.429 40.800 0.130 0.000 0.933 9 D HN 0.358 nan 8.370 nan 0.000 0.520 10 C N -1.392 117.857 119.300 -0.085 0.000 4.111 10 C HA 0.350 4.809 4.460 -0.000 0.000 0.443 10 C C 0.131 175.071 174.990 -0.084 0.000 1.586 10 C CA -0.390 58.586 59.018 -0.071 0.000 2.085 10 C CB -0.612 27.090 27.740 -0.063 0.000 3.126 10 C HN 0.103 nan 8.230 nan 0.000 0.684 11 N N 2.299 120.930 118.700 -0.115 0.000 2.531 11 N HA -0.086 4.654 4.740 -0.000 0.000 0.279 11 N C -1.080 174.353 175.510 -0.128 0.000 1.267 11 N CA 1.146 54.106 53.050 -0.151 0.000 0.663 11 N CB -1.145 37.246 38.487 -0.161 0.000 0.886 11 N HN 0.906 nan 8.380 nan 0.000 0.544 12 N N 0.421 119.077 118.700 -0.074 0.000 3.261 12 N HA 0.315 5.055 4.740 -0.000 0.000 0.248 12 N C -0.930 174.692 175.510 0.188 0.000 1.498 12 N CA -0.604 52.465 53.050 0.032 0.000 0.884 12 N CB 0.792 39.305 38.487 0.044 0.000 1.428 12 N HN 0.140 nan 8.380 nan 0.000 0.517 13 M N 1.292 121.018 119.600 0.210 0.000 2.226 13 M HA 0.275 4.755 4.480 -0.000 0.000 0.324 13 M C -0.698 175.691 176.300 0.149 0.000 1.112 13 M CA -0.105 55.295 55.300 0.166 0.000 1.176 13 M CB 0.201 32.838 32.600 0.061 0.000 1.430 13 M HN 0.382 nan 8.290 nan 0.000 0.462 14 L N 2.836 124.038 121.223 -0.036 0.000 2.356 14 L HA 0.409 4.749 4.340 -0.000 0.000 0.277 14 L C -1.295 175.653 176.870 0.129 0.000 0.996 14 L CA -0.173 54.738 54.840 0.119 0.000 0.822 14 L CB 1.376 43.466 42.059 0.051 0.000 1.256 14 L HN 0.410 nan 8.230 nan 0.000 0.413 15 Y N 4.051 124.578 120.300 0.377 0.000 2.409 15 Y HA 0.566 5.116 4.550 -0.000 0.000 0.339 15 Y C -2.088 173.883 175.900 0.119 0.000 1.033 15 Y CA -2.730 55.540 58.100 0.284 0.000 1.094 15 Y CB 1.133 39.681 38.460 0.147 0.000 1.210 15 Y HN 0.457 nan 8.280 nan 0.000 0.456 16 P HA 0.335 nan 4.420 nan 0.000 0.276 16 P C -0.430 176.701 177.300 -0.282 0.000 1.230 16 P CA -0.184 62.577 63.100 -0.565 0.000 0.776 16 P CB 1.057 32.550 31.700 -0.345 0.000 0.888 17 R N 1.416 121.706 120.500 -0.350 0.000 3.407 17 R HA 0.789 5.129 4.340 -0.000 0.000 0.249 17 R C -0.735 175.438 176.300 -0.211 0.000 1.359 17 R CA -0.705 55.276 56.100 -0.199 0.000 1.012 17 R CB 0.594 30.840 30.300 -0.090 0.000 1.511 17 R HN 0.354 nan 8.270 nan 0.000 0.474 18 E N 0.363 120.495 120.200 -0.113 0.000 6.026 18 E HA -0.024 4.326 4.350 -0.000 0.000 0.553 18 E C -2.265 174.307 176.600 -0.046 0.000 1.301 18 E CA 0.478 56.832 56.400 -0.077 0.000 3.045 18 E CB -0.228 29.422 29.700 -0.084 0.000 0.782 18 E HN 0.596 nan 8.360 nan 0.000 0.262 19 D N 1.891 122.272 120.400 -0.033 0.000 4.201 19 D HA -0.141 4.499 4.640 -0.000 0.000 0.238 19 D C -1.166 175.124 176.300 -0.017 0.000 1.070 19 D CA 2.147 56.134 54.000 -0.021 0.000 1.208 19 D CB -0.331 40.459 40.800 -0.017 0.000 0.825 19 D HN 0.823 nan 8.370 nan 0.000 0.404 20 K N 0.142 120.532 120.400 -0.015 0.000 3.729 20 K HA -0.170 4.150 4.320 -0.000 0.000 0.292 20 K C 0.003 176.593 176.600 -0.016 0.000 1.118 20 K CA 0.826 57.103 56.287 -0.017 0.000 0.885 20 K CB -0.484 32.001 32.500 -0.025 0.000 1.391 20 K HN 0.574 nan 8.250 nan 0.000 0.448 21 E N 1.938 122.131 120.200 -0.012 0.000 2.565 21 E HA -0.173 4.177 4.350 -0.000 0.000 0.268 21 E C 0.864 177.458 176.600 -0.010 0.000 1.000 21 E CA 1.519 57.913 56.400 -0.010 0.000 0.964 21 E CB 0.377 30.073 29.700 -0.007 0.000 0.955 21 E HN 0.638 nan 8.360 nan 0.000 0.459 22 N N 2.422 121.116 118.700 -0.009 0.000 2.303 22 N HA -0.213 4.527 4.740 -0.000 0.000 0.197 22 N C -1.012 174.491 175.510 -0.010 0.000 1.564 22 N CA 1.019 54.063 53.050 -0.009 0.000 3.304 22 N CB -1.015 37.467 38.487 -0.009 0.000 0.908 22 N HN 0.659 nan 8.380 nan 0.000 0.544 23 N N 0.575 119.267 118.700 -0.013 0.000 3.535 23 N HA -0.065 4.675 4.740 -0.000 0.000 0.261 23 N C -0.601 174.900 175.510 -0.015 0.000 1.045 23 N CA 1.367 54.408 53.050 -0.015 0.000 0.674 23 N CB -1.189 37.291 38.487 -0.012 0.000 1.194 23 N HN 0.910 nan 8.380 nan 0.000 0.596 24 R N -0.525 119.964 120.500 -0.019 0.000 3.380 24 R HA 0.829 5.169 4.340 -0.000 0.000 0.260 24 R C -1.184 175.098 176.300 -0.030 0.000 1.074 24 R CA -1.037 55.052 56.100 -0.018 0.000 0.924 24 R CB 1.380 31.674 30.300 -0.010 0.000 1.514 24 R HN 0.237 nan 8.270 nan 0.000 0.417 25 L N -0.563 120.648 121.223 -0.021 0.000 4.058 25 L HA 0.313 4.653 4.340 -0.000 0.000 0.252 25 L C -1.208 175.680 176.870 0.031 0.000 1.030 25 L CA -0.694 54.120 54.840 -0.043 0.000 1.351 25 L CB 1.537 43.545 42.059 -0.084 0.000 1.996 25 L HN 0.746 nan 8.230 nan 0.000 0.692 26 L N 3.649 124.908 121.223 0.060 0.000 3.811 26 L HA -0.058 4.282 4.340 -0.000 0.000 0.395 26 L C -1.133 175.723 176.870 -0.024 0.000 1.133 26 L CA 0.732 55.574 54.840 0.003 0.000 0.973 26 L CB -1.619 40.410 42.059 -0.048 0.000 2.019 26 L HN 0.692 nan 8.230 nan 0.000 0.557 27 F N 1.563 121.554 119.950 0.069 0.000 2.384 27 F HA 0.470 4.997 4.527 -0.000 0.000 0.338 27 F C 1.102 177.005 175.800 0.172 0.000 1.103 27 F CA 0.199 58.262 58.000 0.105 0.000 1.157 27 F CB 1.258 40.313 39.000 0.092 0.000 1.167 27 F HN 0.358 nan 8.300 nan 0.000 0.529 28 E N 1.682 122.132 120.200 0.416 0.000 2.392 28 E HA 0.489 4.839 4.350 -0.000 0.000 0.269 28 E C -1.321 175.483 176.600 0.340 0.000 0.924 28 E CA -0.899 55.711 56.400 0.349 0.000 0.784 28 E CB 1.169 31.000 29.700 0.218 0.000 1.292 28 E HN 0.519 nan 8.360 nan 0.000 0.447 29 C N 0.638 120.093 119.300 0.260 0.000 2.517 29 C HA 0.352 4.812 4.460 -0.000 0.000 0.357 29 C C 1.844 176.922 174.990 0.147 0.000 1.485 29 C CA -0.222 58.891 59.018 0.158 0.000 2.148 29 C CB 0.133 27.902 27.740 0.049 0.000 2.019 29 C HN 0.959 nan 8.230 nan 0.000 0.576 30 R N 0.684 121.240 120.500 0.093 0.000 2.127 30 R HA -0.104 4.236 4.340 -0.000 0.000 0.228 30 R C 1.146 177.444 176.300 -0.003 0.000 1.125 30 R CA 2.605 58.716 56.100 0.020 0.000 0.904 30 R CB -1.127 29.183 30.300 0.016 0.000 0.831 30 R HN 0.817 nan 8.270 nan 0.000 0.431 31 T N -2.903 111.661 114.554 0.017 0.000 3.080 31 T HA 0.186 4.536 4.350 -0.000 0.000 0.280 31 T C 0.974 175.700 174.700 0.044 0.000 0.926 31 T CA -0.143 61.970 62.100 0.021 0.000 0.883 31 T CB -0.041 68.829 68.868 0.005 0.000 1.194 31 T HN 0.489 nan 8.240 nan 0.000 0.541 32 C N 3.247 122.579 119.300 0.054 0.000 2.293 32 C HA 0.698 5.158 4.460 -0.000 0.000 0.380 32 C C 1.143 176.218 174.990 0.142 0.000 1.343 32 C CA -1.452 57.612 59.018 0.077 0.000 1.754 32 C CB -2.482 25.291 27.740 0.053 0.000 2.265 32 C HN 0.539 nan 8.230 nan 0.000 0.579 33 S N 0.731 116.523 115.700 0.154 0.000 2.531 33 S HA 0.395 4.865 4.470 -0.000 0.000 0.279 33 S C -0.616 174.106 174.600 0.203 0.000 1.305 33 S CA 0.259 58.598 58.200 0.232 0.000 1.058 33 S CB 0.014 63.311 63.200 0.163 0.000 0.899 33 S HN 1.017 nan 8.310 nan 0.000 0.493 34 Y N 1.800 122.131 120.300 0.051 0.000 2.712 34 Y HA -0.112 4.438 4.550 -0.000 0.000 0.033 34 Y C -1.333 174.617 175.900 0.082 0.000 1.937 34 Y CA 0.247 58.387 58.100 0.067 0.000 1.267 34 Y CB -1.095 37.411 38.460 0.077 0.000 1.929 34 Y HN 0.668 nan 8.280 nan 0.000 0.282 35 V N 5.883 125.733 119.914 -0.106 0.000 3.087 35 V HA 0.723 4.843 4.120 -0.000 0.000 0.306 35 V C -0.847 175.198 176.094 -0.081 0.000 1.187 35 V CA -0.357 61.964 62.300 0.036 0.000 0.999 35 V CB 2.361 34.207 31.823 0.037 0.000 1.049 35 V HN 0.550 nan 8.190 nan 0.000 0.431 36 E N 1.132 121.376 120.200 0.073 0.000 2.366 36 E HA 0.621 4.971 4.350 -0.000 0.000 0.278 36 E C -1.748 174.910 176.600 0.098 0.000 0.923 36 E CA -1.121 55.308 56.400 0.048 0.000 0.761 36 E CB 2.370 32.109 29.700 0.066 0.000 1.231 36 E HN 0.685 nan 8.360 nan 0.000 0.443 37 E N 0.982 121.214 120.200 0.054 0.000 2.194 37 E HA 0.504 4.854 4.350 -0.000 0.000 0.284 37 E C -0.721 175.916 176.600 0.061 0.000 1.035 37 E CA -0.714 55.719 56.400 0.056 0.000 0.836 37 E CB 1.303 31.017 29.700 0.023 0.000 1.070 37 E HN 0.585 nan 8.360 nan 0.000 0.401 38 A N 3.460 126.335 122.820 0.092 0.000 2.320 38 A HA 0.534 4.854 4.320 -0.000 0.000 0.287 38 A C 1.344 178.938 177.584 0.017 0.000 1.181 38 A CA -0.106 51.968 52.037 0.062 0.000 0.831 38 A CB 0.688 19.762 19.000 0.122 0.000 1.102 38 A HN 0.765 nan 8.150 nan 0.000 0.513 39 G N 1.467 110.256 108.800 -0.019 0.000 2.587 39 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 39 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 39 G C 0.985 175.869 174.900 -0.026 0.000 1.240 39 G CA 1.377 46.460 45.100 -0.027 0.000 0.794 39 G HN 0.921 nan 8.290 nan 0.000 0.580 40 S N 1.492 117.165 115.700 -0.044 0.000 2.420 40 S HA 0.541 5.011 4.470 -0.000 0.000 0.313 40 S C -2.660 171.924 174.600 -0.028 0.000 1.079 40 S CA -1.407 56.770 58.200 -0.038 0.000 1.104 40 S CB 1.289 64.459 63.200 -0.052 0.000 0.969 40 S HN 0.003 nan 8.310 nan 0.000 0.471 41 P HA 0.244 nan 4.420 nan 0.000 0.264 41 P C -0.164 177.132 177.300 -0.006 0.000 1.236 41 P CA 0.121 63.229 63.100 0.014 0.000 0.811 41 P CB -0.065 31.637 31.700 0.003 0.000 0.840 42 L N 1.358 122.586 121.223 0.007 0.000 0.584 42 L HA -0.118 4.222 4.340 -0.000 0.000 0.356 42 L C -0.833 175.958 176.870 -0.132 0.000 0.936 42 L CA -0.073 54.752 54.840 -0.024 0.000 1.223 42 L CB -0.583 41.448 42.059 -0.047 0.000 0.011 42 L HN 0.094 nan 8.230 nan 0.000 0.091 43 V N 0.119 119.857 119.914 -0.294 0.000 3.096 43 V HA 0.596 4.716 4.120 -0.000 0.000 0.319 43 V C -0.829 174.847 176.094 -0.696 0.000 1.103 43 V CA -0.514 61.586 62.300 -0.334 0.000 1.016 43 V CB 1.740 33.467 31.823 -0.160 0.000 1.090 43 V HN 0.598 nan 8.190 nan 0.000 0.449 44 Y N 0.729 121.079 120.300 0.084 0.000 2.512 44 Y HA 0.534 5.084 4.550 -0.000 0.000 0.326 44 Y C 0.135 176.138 175.900 0.171 0.000 1.008 44 Y CA -0.893 57.267 58.100 0.100 0.000 1.139 44 Y CB 0.562 39.080 38.460 0.096 0.000 1.137 44 Y HN 0.774 nan 8.280 nan 0.000 0.630 45 R N -0.899 119.736 120.500 0.224 0.000 2.532 45 R HA 0.738 5.078 4.340 -0.000 0.000 0.295 45 R C -0.231 176.186 176.300 0.196 0.000 0.968 45 R CA -0.203 56.061 56.100 0.273 0.000 0.916 45 R CB 1.520 31.904 30.300 0.141 0.000 1.124 45 R HN 0.386 nan 8.270 nan 0.000 0.463 46 H N 0.763 119.862 119.070 0.048 0.000 2.645 46 H HA 0.015 4.571 4.556 -0.000 0.000 0.111 46 H C -0.935 174.414 175.328 0.035 0.000 1.292 46 H CA 0.750 56.828 56.048 0.051 0.000 0.814 46 H CB 0.430 30.226 29.762 0.056 0.000 0.658 46 H HN 0.686 nan 8.280 nan 0.000 0.195 47 E N 1.535 121.933 120.200 0.329 0.000 6.456 47 E HA -0.142 4.208 4.350 -0.000 0.000 0.224 47 E C 0.810 177.518 176.600 0.180 0.000 1.370 47 E CA 0.875 57.388 56.400 0.189 0.000 1.397 47 E CB -1.262 28.490 29.700 0.086 0.000 0.962 47 E HN 0.509 nan 8.360 nan 0.000 0.301 48 L N 1.849 123.195 121.223 0.204 0.000 2.162 48 L HA 0.130 4.470 4.340 -0.000 0.000 0.205 48 L C 1.283 178.198 176.870 0.074 0.000 1.086 48 L CA 0.977 55.898 54.840 0.135 0.000 0.778 48 L CB 0.159 42.299 42.059 0.135 0.000 0.928 48 L HN 0.401 nan 8.230 nan 0.000 0.446 49 I N -0.354 120.256 120.570 0.067 0.000 2.382 49 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 49 I C -0.385 175.760 176.117 0.045 0.000 1.002 49 I CA -0.314 61.015 61.300 0.049 0.000 1.135 49 I CB 1.596 39.623 38.000 0.044 0.000 1.288 49 I HN -0.087 nan 8.210 nan 0.000 0.448 50 T N 3.136 117.712 114.554 0.036 0.000 2.934 50 T HA 0.232 4.582 4.350 -0.000 0.000 0.283 50 T C 0.577 175.290 174.700 0.022 0.000 1.005 50 T CA -0.486 61.631 62.100 0.028 0.000 1.041 50 T CB 2.074 70.953 68.868 0.018 0.000 1.042 50 T HN 0.525 nan 8.240 nan 0.000 0.505 51 N N -0.355 118.352 118.700 0.013 0.000 2.445 51 N HA 0.191 4.931 4.740 -0.000 0.000 0.204 51 N C -0.027 175.465 175.510 -0.031 0.000 1.098 51 N CA -0.239 52.811 53.050 -0.001 0.000 0.859 51 N CB 0.218 38.709 38.487 0.006 0.000 1.249 51 N HN 0.654 nan 8.380 nan 0.000 0.462 52 I N -0.269 120.289 120.570 -0.021 0.000 2.428 52 I HA 0.511 4.681 4.170 -0.000 0.000 0.289 52 I C 1.008 177.107 176.117 -0.029 0.000 1.019 52 I CA 0.576 61.857 61.300 -0.031 0.000 1.351 52 I CB 1.125 39.116 38.000 -0.015 0.000 1.412 52 I HN 0.293 nan 8.210 nan 0.000 0.513 53 G N 4.902 113.677 108.800 -0.042 0.000 3.211 53 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.202 53 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.202 53 G C 0.644 175.518 174.900 -0.044 0.000 1.035 53 G CA 0.165 45.244 45.100 -0.034 0.000 0.846 53 G HN 0.571 nan 8.290 nan 0.000 0.464 54 E N 0.790 120.939 120.200 -0.084 0.000 2.447 54 E HA 0.169 4.519 4.350 -0.000 0.000 0.195 54 E C 1.202 177.758 176.600 -0.073 0.000 1.028 54 E CA 0.827 57.172 56.400 -0.092 0.000 0.876 54 E CB 0.274 29.794 29.700 -0.301 0.000 0.885 54 E HN 0.294 nan 8.360 nan 0.000 0.500 55 T N 1.398 115.902 114.554 -0.083 0.000 3.565 55 T HA 0.219 4.569 4.350 -0.000 0.000 0.248 55 T C 0.382 175.063 174.700 -0.031 0.000 1.033 55 T CA 0.027 62.097 62.100 -0.049 0.000 0.952 55 T CB -0.342 68.499 68.868 -0.045 0.000 1.072 55 T HN 0.121 nan 8.240 nan 0.000 0.609 56 A N 1.008 123.799 122.820 -0.047 0.000 2.404 56 A HA 0.557 4.877 4.320 -0.000 0.000 0.273 56 A C 1.480 179.021 177.584 -0.072 0.000 1.144 56 A CA 0.032 52.029 52.037 -0.067 0.000 0.806 56 A CB -0.588 18.352 19.000 -0.099 0.000 1.080 56 A HN 0.801 nan 8.150 nan 0.000 0.509 57 G N 1.632 110.402 108.800 -0.049 0.000 2.221 57 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.265 57 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.265 57 G C 0.161 175.037 174.900 -0.040 0.000 1.041 57 G CA 0.148 45.218 45.100 -0.050 0.000 0.807 57 G HN 1.422 nan 8.290 nan 0.000 0.502 58 V N 1.331 121.236 119.914 -0.016 0.000 2.266 58 V HA 0.240 4.360 4.120 -0.000 0.000 0.240 58 V C 1.389 177.491 176.094 0.014 0.000 1.225 58 V CA 0.043 62.348 62.300 0.008 0.000 1.237 58 V CB -0.010 31.833 31.823 0.034 0.000 1.343 58 V HN 0.387 nan 8.190 nan 0.000 0.496 59 V N 3.303 123.219 119.914 0.004 0.000 3.596 59 V HA 0.131 4.251 4.120 -0.000 0.000 0.288 59 V C 1.302 177.410 176.094 0.023 0.000 1.021 59 V CA -0.561 61.745 62.300 0.010 0.000 1.020 59 V CB 0.814 32.637 31.823 -0.000 0.000 1.243 59 V HN 0.610 nan 8.190 nan 0.000 0.433 60 Q N -0.308 119.506 119.800 0.024 0.000 2.482 60 Q HA -0.002 4.338 4.340 -0.000 0.000 0.209 60 Q C 0.902 176.918 176.000 0.026 0.000 0.961 60 Q CA 0.755 56.577 55.803 0.032 0.000 0.945 60 Q CB -0.003 28.754 28.738 0.030 0.000 1.012 60 Q HN 0.724 nan 8.270 nan 0.000 0.515 61 D N -0.819 119.590 120.400 0.015 0.000 2.398 61 D HA 0.057 4.697 4.640 -0.000 0.000 0.210 61 D C 1.059 177.359 176.300 0.001 0.000 1.094 61 D CA 0.024 54.028 54.000 0.007 0.000 0.839 61 D CB 0.442 41.242 40.800 -0.001 0.000 0.963 61 D HN 0.314 nan 8.370 nan 0.000 0.506 62 I N 0.730 121.302 120.570 0.004 0.000 2.676 62 I HA -0.062 4.108 4.170 -0.000 0.000 0.259 62 I C 2.000 178.123 176.117 0.010 0.000 1.194 62 I CA 0.725 62.022 61.300 -0.005 0.000 1.473 62 I CB 0.280 38.277 38.000 -0.006 0.000 1.096 62 I HN -0.076 nan 8.210 nan 0.000 0.443 63 G N -0.377 108.439 108.800 0.027 0.000 2.598 63 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 63 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 63 G C 1.451 176.365 174.900 0.023 0.000 1.131 63 G CA 0.738 45.859 45.100 0.036 0.000 0.785 63 G HN 0.535 nan 8.290 nan 0.000 0.539 64 S N -0.474 115.233 115.700 0.011 0.000 2.540 64 S HA 0.108 4.578 4.470 -0.000 0.000 0.218 64 S C 0.333 174.928 174.600 -0.008 0.000 0.977 64 S CA -0.228 57.974 58.200 0.004 0.000 0.918 64 S CB 0.429 63.632 63.200 0.004 0.000 0.806 64 S HN 0.198 nan 8.310 nan 0.000 0.496 65 D N 3.855 124.245 120.400 -0.017 0.000 2.338 65 D HA 0.243 4.883 4.640 -0.000 0.000 0.255 65 D C -1.475 174.802 176.300 -0.037 0.000 1.237 65 D CA -1.960 52.019 54.000 -0.034 0.000 0.883 65 D CB 1.251 42.020 40.800 -0.051 0.000 1.087 65 D HN 0.088 nan 8.370 nan 0.000 0.485 66 P HA 0.004 nan 4.420 nan 0.000 0.249 66 P C 0.797 178.068 177.300 -0.049 0.000 1.229 66 P CA 0.363 63.443 63.100 -0.033 0.000 0.788 66 P CB 0.022 31.708 31.700 -0.023 0.000 1.072 67 T N -2.872 111.644 114.554 -0.063 0.000 3.148 67 T HA 0.164 4.514 4.350 -0.000 0.000 0.253 67 T C 0.596 175.231 174.700 -0.107 0.000 1.134 67 T CA 0.116 62.171 62.100 -0.076 0.000 1.051 67 T CB -0.467 68.355 68.868 -0.077 0.000 0.959 67 T HN -0.005 nan 8.240 nan 0.000 0.525 68 L N 2.478 123.627 121.223 -0.124 0.000 2.356 68 L HA 0.524 4.864 4.340 -0.000 0.000 0.277 68 L C -2.223 174.506 176.870 -0.235 0.000 0.996 68 L CA -2.649 52.069 54.840 -0.202 0.000 0.822 68 L CB 1.933 43.886 42.059 -0.176 0.000 1.256 68 L HN -0.060 nan 8.230 nan 0.000 0.413 69 P HA 0.160 nan 4.420 nan 0.000 0.272 69 P C -1.067 176.162 177.300 -0.119 0.000 1.254 69 P CA -0.460 62.487 63.100 -0.255 0.000 0.795 69 P CB 0.651 32.166 31.700 -0.308 0.000 1.022 70 R N 0.266 120.849 120.500 0.137 0.000 2.468 70 R HA 0.378 4.718 4.340 -0.000 0.000 0.302 70 R C 0.275 176.764 176.300 0.315 0.000 1.041 70 R CA -0.351 55.886 56.100 0.229 0.000 0.899 70 R CB 1.309 31.689 30.300 0.133 0.000 1.167 70 R HN 0.665 nan 8.270 nan 0.000 0.483 71 S N 0.403 116.353 115.700 0.417 0.000 2.713 71 S HA 0.380 4.850 4.470 -0.000 0.000 0.296 71 S C 0.491 175.234 174.600 0.239 0.000 1.114 71 S CA -0.419 57.936 58.200 0.259 0.000 0.997 71 S CB 1.428 64.676 63.200 0.081 0.000 1.249 71 S HN 0.566 nan 8.310 nan 0.000 0.534 72 D N -1.609 118.891 120.400 0.166 0.000 2.520 72 D HA 0.122 4.761 4.640 -0.000 0.000 0.223 72 D C 0.031 176.358 176.300 0.045 0.000 1.186 72 D CA -0.407 53.657 54.000 0.107 0.000 0.821 72 D CB -0.198 40.642 40.800 0.066 0.000 1.072 72 D HN 0.354 nan 8.370 nan 0.000 0.518 73 R N 1.311 121.796 120.500 -0.026 0.000 2.623 73 R HA 0.140 4.480 4.340 -0.000 0.000 0.271 73 R C 0.214 176.442 176.300 -0.120 0.000 1.043 73 R CA 0.110 56.099 56.100 -0.184 0.000 1.083 73 R CB 0.865 30.848 30.300 -0.528 0.000 0.974 73 R HN 0.190 nan 8.270 nan 0.000 0.436 74 E N 1.134 121.268 120.200 -0.110 0.000 2.376 74 E HA -0.057 4.293 4.350 -0.000 0.000 0.266 74 E C -0.535 175.861 176.600 -0.340 0.000 1.009 74 E CA -0.025 56.320 56.400 -0.092 0.000 0.902 74 E CB 0.800 30.484 29.700 -0.027 0.000 0.972 74 E HN 0.407 nan 8.360 nan 0.000 0.439 75 C N 6.682 125.742 119.300 -0.400 0.000 2.464 75 C HA 0.149 4.609 4.460 -0.000 0.000 0.370 75 C C -1.229 173.361 174.990 -0.667 0.000 1.267 75 C CA -1.935 56.527 59.018 -0.928 0.000 1.781 75 C CB -0.232 27.303 27.740 -0.342 0.000 2.431 75 C HN 0.663 nan 8.230 nan 0.000 0.556 76 P HA -0.151 nan 4.420 nan 0.000 0.217 76 P C 0.976 178.081 177.300 -0.325 0.000 1.148 76 P CA 1.557 64.448 63.100 -0.348 0.000 0.834 76 P CB 0.056 31.631 31.700 -0.207 0.000 0.783 77 K N -1.931 118.219 120.400 -0.417 0.000 2.399 77 K HA 0.233 4.553 4.320 -0.000 0.000 0.204 77 K C -0.114 176.216 176.600 -0.450 0.000 1.023 77 K CA -0.125 55.909 56.287 -0.422 0.000 1.127 77 K CB 0.203 32.321 32.500 -0.637 0.000 0.856 77 K HN 0.206 nan 8.250 nan 0.000 0.514 78 C N -0.866 118.004 119.300 -0.717 0.000 2.649 78 C HA 0.276 4.736 4.460 -0.000 0.000 0.290 78 C C -2.448 171.779 174.990 -1.272 0.000 1.229 78 C CA -0.960 57.640 59.018 -0.697 0.000 1.208 78 C CB 0.283 27.817 27.740 -0.342 0.000 1.245 78 C HN 0.622 nan 8.230 nan 0.000 0.488 79 H N 1.216 120.260 119.070 -0.044 0.000 3.153 79 H HA 0.613 5.169 4.556 -0.000 0.000 0.323 79 H C -0.380 174.947 175.328 -0.002 0.000 1.096 79 H CA 0.508 56.541 56.048 -0.024 0.000 1.385 79 H CB 0.682 30.420 29.762 -0.040 0.000 2.027 79 H HN 2.351 nan 8.280 nan 0.000 0.499 80 S N 1.783 117.558 115.700 0.125 0.000 3.977 80 S HA -0.116 4.354 4.470 -0.000 0.000 0.664 80 S C -0.152 174.521 174.600 0.121 0.000 0.597 80 S CA 0.261 58.521 58.200 0.101 0.000 1.368 80 S CB -0.904 62.322 63.200 0.044 0.000 0.751 80 S HN 0.897 nan 8.310 nan 0.000 0.878 81 R N 0.830 121.400 120.500 0.116 0.000 2.365 81 R HA 0.186 4.526 4.340 -0.000 0.000 0.223 81 R C 0.005 176.390 176.300 0.141 0.000 0.899 81 R CA -0.240 55.930 56.100 0.117 0.000 1.059 81 R CB 0.283 30.636 30.300 0.088 0.000 1.086 81 R HN 0.465 nan 8.270 nan 0.000 0.522 82 E N 3.173 123.455 120.200 0.135 0.000 1.881 82 E HA -0.011 4.339 4.350 -0.000 0.000 0.264 82 E C -0.622 176.091 176.600 0.188 0.000 1.243 82 E CA 0.261 56.747 56.400 0.143 0.000 0.965 82 E CB -0.091 29.676 29.700 0.112 0.000 1.055 82 E HN 0.385 nan 8.360 nan 0.000 0.412 83 N N 0.166 119.007 118.700 0.235 0.000 2.380 83 N HA 0.463 5.203 4.740 -0.000 0.000 0.290 83 N C -1.155 174.523 175.510 0.280 0.000 1.236 83 N CA -0.816 52.416 53.050 0.304 0.000 0.780 83 N CB 2.509 41.269 38.487 0.455 0.000 1.438 83 N HN 0.076 nan 8.380 nan 0.000 0.491 84 V N 1.449 121.508 119.914 0.241 0.000 2.482 84 V HA 0.631 4.751 4.120 -0.000 0.000 0.295 84 V C -1.296 174.854 176.094 0.093 0.000 1.026 84 V CA -0.660 61.728 62.300 0.146 0.000 0.856 84 V CB 0.430 32.304 31.823 0.085 0.000 1.001 84 V HN 0.719 nan 8.190 nan 0.000 0.424 85 F N 6.923 126.764 119.950 -0.182 0.000 2.613 85 F HA 1.036 5.562 4.527 -0.000 0.000 0.342 85 F C -0.858 174.837 175.800 -0.176 0.000 1.066 85 F CA -1.034 56.650 58.000 -0.527 0.000 1.002 85 F CB 1.715 39.937 39.000 -1.296 0.000 1.319 85 F HN 0.642 nan 8.300 nan 0.000 0.495 86 F N -2.020 117.804 119.950 -0.211 0.000 3.332 86 F HA 0.553 5.080 4.527 -0.000 0.000 0.327 86 F C -1.715 174.088 175.800 0.004 0.000 1.128 86 F CA -1.442 56.443 58.000 -0.192 0.000 0.854 86 F CB 0.738 39.645 39.000 -0.155 0.000 1.500 86 F HN 0.604 nan 8.300 nan 0.000 0.485 87 Q N 0.137 120.129 119.800 0.321 0.000 2.240 87 Q HA 0.462 4.802 4.340 -0.000 0.000 0.260 87 Q C -0.644 175.647 176.000 0.484 0.000 1.018 87 Q CA -1.297 54.624 55.803 0.196 0.000 0.898 87 Q CB 1.846 30.659 28.738 0.125 0.000 1.301 87 Q HN 0.752 nan 8.270 nan 0.000 0.469 88 S N 0.808 116.759 115.700 0.417 0.000 2.946 88 S HA -0.110 4.360 4.470 -0.000 0.000 0.349 88 S C 0.754 175.534 174.600 0.300 0.000 1.189 88 S CA 0.287 58.794 58.200 0.512 0.000 1.285 88 S CB 0.049 63.478 63.200 0.382 0.000 1.010 88 S HN 0.549 nan 8.310 nan 0.000 0.538 89 Q N 3.017 122.989 119.800 0.287 0.000 2.508 89 Q HA -0.073 4.266 4.340 -0.000 0.000 0.214 89 Q C 0.592 176.628 176.000 0.060 0.000 0.979 89 Q CA 0.825 56.692 55.803 0.107 0.000 0.911 89 Q CB 0.005 28.743 28.738 0.000 0.000 0.969 89 Q HN 0.787 nan 8.270 nan 0.000 0.504 90 Q N 1.366 121.213 119.800 0.079 0.000 3.004 90 Q HA 0.073 4.413 4.340 -0.000 0.000 0.256 90 Q C -0.566 175.465 176.000 0.052 0.000 1.387 90 Q CA -0.121 55.711 55.803 0.048 0.000 0.962 90 Q CB 0.246 29.010 28.738 0.044 0.000 1.676 90 Q HN -0.009 nan 8.270 nan 0.000 0.568 91 R N 2.161 122.684 120.500 0.037 0.000 2.309 91 R HA 0.169 4.509 4.340 -0.000 0.000 0.331 91 R C 0.116 176.430 176.300 0.024 0.000 1.116 91 R CA 0.281 56.401 56.100 0.033 0.000 0.970 91 R CB 0.329 30.643 30.300 0.022 0.000 1.024 91 R HN 0.383 nan 8.270 nan 0.000 0.472 92 R N 2.091 122.607 120.500 0.028 0.000 2.956 92 R HA 0.321 4.661 4.340 -0.000 0.000 0.106 92 R C 0.578 176.892 176.300 0.022 0.000 0.710 92 R CA -0.207 55.906 56.100 0.021 0.000 0.468 92 R CB 0.173 30.484 30.300 0.019 0.000 0.593 92 R HN 0.140 nan 8.270 nan 0.000 0.339 93 K N 0.976 121.389 120.400 0.021 0.000 2.165 93 K HA 0.133 4.453 4.320 -0.000 0.000 0.213 93 K C -0.502 176.112 176.600 0.024 0.000 1.036 93 K CA 1.268 57.567 56.287 0.020 0.000 0.981 93 K CB -0.210 32.300 32.500 0.017 0.000 1.059 93 K HN 0.646 nan 8.250 nan 0.000 0.457 94 D N 2.162 122.576 120.400 0.024 0.000 2.367 94 D HA -0.003 4.637 4.640 -0.000 0.000 0.255 94 D C -0.856 175.465 176.300 0.034 0.000 1.300 94 D CA 0.249 54.265 54.000 0.026 0.000 0.959 94 D CB 0.123 40.938 40.800 0.024 0.000 1.064 94 D HN 0.051 nan 8.370 nan 0.000 0.509 95 T N 0.775 115.351 114.554 0.036 0.000 2.807 95 T HA 0.317 4.667 4.350 -0.000 0.000 0.279 95 T C 0.226 174.951 174.700 0.043 0.000 0.993 95 T CA -0.952 61.177 62.100 0.048 0.000 0.970 95 T CB 1.436 70.337 68.868 0.053 0.000 0.950 95 T HN 0.367 nan 8.240 nan 0.000 0.441 96 S N 3.305 119.037 115.700 0.054 0.000 2.448 96 S HA 0.238 4.708 4.470 -0.000 0.000 0.279 96 S C 0.690 175.300 174.600 0.017 0.000 1.195 96 S CA -0.821 57.401 58.200 0.036 0.000 1.051 96 S CB 0.291 63.520 63.200 0.049 0.000 0.948 96 S HN 0.802 nan 8.310 nan 0.000 0.493 97 M N 4.046 123.635 119.600 -0.017 0.000 2.941 97 M HA 0.097 4.577 4.480 -0.000 0.000 0.199 97 M C -0.738 175.467 176.300 -0.158 0.000 1.245 97 M CA -0.070 55.200 55.300 -0.050 0.000 1.137 97 M CB -0.711 31.870 32.600 -0.032 0.000 1.712 97 M HN 0.555 nan 8.290 nan 0.000 0.433 98 V N 2.294 122.063 119.914 -0.241 0.000 2.529 98 V HA 0.035 4.155 4.120 -0.000 0.000 0.292 98 V C 0.492 175.996 176.094 -0.984 0.000 1.028 98 V CA -0.087 61.916 62.300 -0.494 0.000 1.074 98 V CB 0.438 32.001 31.823 -0.434 0.000 0.958 98 V HN 0.401 nan 8.190 nan 0.000 0.481 99 L N 5.768 126.548 121.223 -0.738 0.000 2.349 99 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 99 L C -0.607 175.694 176.870 -0.947 0.000 1.115 99 L CA 0.091 54.450 54.840 -0.802 0.000 0.820 99 L CB 0.359 42.022 42.059 -0.659 0.000 1.135 99 L HN 0.506 nan 8.230 nan 0.000 0.445 100 F N 2.623 122.163 119.950 -0.684 0.000 2.430 100 F HA 0.411 4.938 4.527 -0.000 0.000 0.362 100 F C -0.183 175.167 175.800 -0.750 0.000 1.103 100 F CA -0.727 56.888 58.000 -0.641 0.000 1.045 100 F CB 0.686 39.243 39.000 -0.738 0.000 1.276 100 F HN 0.168 nan 8.300 nan 0.000 0.444 101 F N 1.779 121.371 119.950 -0.597 0.000 2.382 101 F HA 0.572 5.099 4.527 -0.000 0.000 0.331 101 F C 0.169 175.617 175.800 -0.587 0.000 1.121 101 F CA -1.386 56.272 58.000 -0.571 0.000 1.183 101 F CB 0.697 39.270 39.000 -0.713 0.000 1.207 101 F HN -0.032 nan 8.300 nan 0.000 0.555 102 V N 1.694 121.592 119.914 -0.027 0.000 2.443 102 V HA 0.157 4.277 4.120 -0.000 0.000 0.293 102 V C -0.417 175.777 176.094 0.168 0.000 1.021 102 V CA -1.137 61.184 62.300 0.036 0.000 0.848 102 V CB 1.535 33.417 31.823 0.097 0.000 0.998 102 V HN 0.960 nan 8.190 nan 0.000 0.424 103 C N 6.244 125.692 119.300 0.247 0.000 2.616 103 C HA 0.073 4.533 4.460 -0.000 0.000 0.402 103 C C 2.098 177.209 174.990 0.202 0.000 1.436 103 C CA -0.108 59.091 59.018 0.301 0.000 1.521 103 C CB -1.315 26.687 27.740 0.437 0.000 2.413 103 C HN 0.879 nan 8.230 nan 0.000 0.617 104 L N 4.540 125.866 121.223 0.172 0.000 2.353 104 L HA -0.056 4.284 4.340 -0.000 0.000 0.220 104 L C 2.198 179.138 176.870 0.118 0.000 1.133 104 L CA 1.808 56.724 54.840 0.127 0.000 0.798 104 L CB -0.524 41.601 42.059 0.110 0.000 0.922 104 L HN 0.913 nan 8.230 nan 0.000 0.445 105 S N -1.763 114.020 115.700 0.138 0.000 2.780 105 S HA 0.127 4.597 4.470 -0.000 0.000 0.248 105 S C 0.161 174.822 174.600 0.101 0.000 1.036 105 S CA -0.733 57.529 58.200 0.104 0.000 1.061 105 S CB -0.141 63.115 63.200 0.092 0.000 1.037 105 S HN 0.360 nan 8.310 nan 0.000 0.584 106 C N 1.803 121.205 119.300 0.170 0.000 2.783 106 C HA 0.887 5.347 4.460 -0.000 0.000 0.312 106 C C 0.985 176.119 174.990 0.239 0.000 1.182 106 C CA -0.364 58.752 59.018 0.162 0.000 1.432 106 C CB 0.615 28.404 27.740 0.083 0.000 1.933 106 C HN 0.917 nan 8.230 nan 0.000 0.473 107 S N 0.713 116.515 115.700 0.169 0.000 3.665 107 S HA -0.255 4.215 4.470 -0.000 0.000 0.601 107 S C -0.122 174.615 174.600 0.228 0.000 2.488 107 S CA 1.762 60.066 58.200 0.175 0.000 4.101 107 S CB -1.833 61.462 63.200 0.157 0.000 0.503 107 S HN 3.045 nan 8.310 nan 0.000 0.989 108 H N -0.204 118.925 119.070 0.098 0.000 4.681 108 H HA 0.033 4.589 4.556 -0.000 0.000 0.273 108 H C -1.143 174.306 175.328 0.201 0.000 0.577 108 H CA 0.625 56.751 56.048 0.129 0.000 0.730 108 H CB -1.413 28.419 29.762 0.116 0.000 0.982 108 H HN 1.250 nan 8.280 nan 0.000 0.312 109 I N 5.719 126.210 120.570 -0.131 0.000 2.607 109 I HA 0.649 4.819 4.170 -0.000 0.000 0.290 109 I C -0.352 175.815 176.117 0.083 0.000 1.129 109 I CA -0.288 60.975 61.300 -0.061 0.000 1.042 109 I CB 1.552 39.578 38.000 0.042 0.000 1.242 109 I HN 0.591 nan 8.210 nan 0.000 0.421 110 F N 1.159 121.049 119.950 -0.101 0.000 2.985 110 F HA 0.918 5.445 4.527 -0.000 0.000 0.322 110 F C -1.005 174.889 175.800 0.156 0.000 1.187 110 F CA -0.696 57.313 58.000 0.015 0.000 0.910 110 F CB 1.355 40.337 39.000 -0.030 0.000 1.411 110 F HN 0.341 nan 8.300 nan 0.000 0.492 111 T N -0.352 114.378 114.554 0.293 0.000 2.907 111 T HA 0.435 4.785 4.350 -0.000 0.000 0.290 111 T C 0.150 174.954 174.700 0.172 0.000 1.066 111 T CA -0.054 62.188 62.100 0.238 0.000 1.012 111 T CB 1.456 70.474 68.868 0.251 0.000 1.184 111 T HN 0.912 nan 8.240 nan 0.000 0.522 112 S N -0.855 114.900 115.700 0.091 0.000 2.520 112 S HA 0.102 4.572 4.470 -0.000 0.000 0.219 112 S C 0.359 174.961 174.600 0.002 0.000 1.028 112 S CA -0.129 58.103 58.200 0.053 0.000 0.921 112 S CB -0.152 63.120 63.200 0.119 0.000 0.844 112 S HN 0.605 nan 8.310 nan 0.000 0.495 113 D N 2.616 123.016 120.400 -0.001 0.000 2.536 113 D HA 0.063 4.703 4.640 -0.000 0.000 0.260 113 D C -0.383 175.930 176.300 0.021 0.000 1.270 113 D CA 0.801 54.807 54.000 0.009 0.000 0.934 113 D CB 0.330 41.160 40.800 0.049 0.000 1.129 113 D HN 0.472 nan 8.370 nan 0.000 0.533 114 Q N 3.166 122.968 119.800 0.004 0.000 2.425 114 Q HA 0.284 4.624 4.340 -0.000 0.000 0.254 114 Q C -1.113 174.889 176.000 0.004 0.000 1.032 114 Q CA -0.578 55.227 55.803 0.004 0.000 0.798 114 Q CB 0.572 29.305 28.738 -0.008 0.000 1.210 114 Q HN 0.154 nan 8.270 nan 0.000 0.491 115 K N 3.123 123.530 120.400 0.010 0.000 2.413 115 K HA 0.456 4.776 4.320 -0.000 0.000 0.257 115 K C -0.276 176.339 176.600 0.026 0.000 0.946 115 K CA -0.457 55.841 56.287 0.018 0.000 0.823 115 K CB 1.381 33.890 32.500 0.014 0.000 1.109 115 K HN 0.559 nan 8.250 nan 0.000 0.427 116 N N 3.122 121.845 118.700 0.038 0.000 2.143 116 N HA -0.031 4.709 4.740 -0.000 0.000 0.222 116 N C -0.423 175.119 175.510 0.053 0.000 1.264 116 N CA 0.052 53.129 53.050 0.045 0.000 0.897 116 N CB 0.673 39.192 38.487 0.054 0.000 1.092 116 N HN 0.714 nan 8.380 nan 0.000 0.516 117 K N 1.167 121.600 120.400 0.056 0.000 2.009 117 K HA -0.344 3.976 4.320 -0.000 0.000 0.262 117 K C -0.282 176.362 176.600 0.073 0.000 1.647 117 K CA 0.941 57.264 56.287 0.060 0.000 0.655 117 K CB -0.747 31.779 32.500 0.044 0.000 0.797 117 K HN 0.099 nan 8.250 nan 0.000 0.855 118 R N -0.643 119.895 120.500 0.063 0.000 1.383 118 R HA -0.112 4.228 4.340 -0.000 0.000 0.410 118 R C -0.485 175.862 176.300 0.079 0.000 1.316 118 R CA 1.553 57.690 56.100 0.062 0.000 1.123 118 R CB -1.774 28.560 30.300 0.057 0.000 3.323 118 R HN 0.747 nan 8.270 nan 0.000 0.492 119 T N 5.529 120.127 114.554 0.073 0.000 3.609 119 T HA 0.097 4.447 4.350 -0.000 0.000 0.245 119 T C 0.384 175.131 174.700 0.079 0.000 0.980 119 T CA 0.640 62.795 62.100 0.092 0.000 0.940 119 T CB -0.503 68.416 68.868 0.085 0.000 1.105 119 T HN 0.612 nan 8.240 nan 0.000 0.627 120 Q N 0.000 119.837 119.800 0.062 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 120 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481