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 3ofc_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP EV 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 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.398 32.600 -0.336 0.000 1.302 2 I N 0.726 121.374 120.570 0.130 0.000 2.685 2 I HA 0.191 4.361 4.170 -0.000 0.000 0.251 2 I C 0.893 177.083 176.117 0.122 0.000 1.102 2 I CA 1.474 62.835 61.300 0.102 0.000 1.442 2 I CB 0.214 38.256 38.000 0.071 0.000 1.194 2 I HN 0.823 nan 8.210 nan 0.000 0.448 3 Q N 1.719 121.608 119.800 0.147 0.000 3.209 3 Q HA -0.197 4.143 4.340 -0.000 0.000 0.030 3 Q C -0.424 175.614 176.000 0.064 0.000 1.696 3 Q CA 0.145 56.019 55.803 0.119 0.000 0.251 3 Q CB -0.296 28.554 28.738 0.185 0.000 0.583 3 Q HN 0.423 nan 8.270 nan 0.000 0.322 4 E N 3.336 123.560 120.200 0.040 0.000 2.653 4 E HA -0.163 4.187 4.350 -0.000 0.000 0.264 4 E C 0.245 176.863 176.600 0.030 0.000 0.949 4 E CA 0.934 57.349 56.400 0.027 0.000 0.953 4 E CB 0.318 30.028 29.700 0.016 0.000 0.925 4 E HN 0.494 nan 8.360 nan 0.000 0.475 5 Q N -0.125 119.689 119.800 0.023 0.000 0.681 5 Q HA -0.195 4.145 4.340 -0.000 0.000 0.277 5 Q C -0.437 175.579 176.000 0.026 0.000 1.077 5 Q CA 1.059 56.875 55.803 0.022 0.000 0.486 5 Q CB -1.550 27.202 28.738 0.024 0.000 5.131 5 Q HN 0.840 nan 8.270 nan 0.000 0.343 6 T N -0.039 114.530 114.554 0.026 0.000 1.004 6 T HA -0.113 4.237 4.350 -0.000 0.000 0.725 6 T C -0.346 174.365 174.700 0.018 0.000 0.981 6 T CA 0.630 62.746 62.100 0.027 0.000 3.835 6 T CB -0.447 68.445 68.868 0.040 0.000 2.176 6 T HN 0.338 nan 8.240 nan 0.000 0.393 7 M N 4.410 124.017 119.600 0.013 0.000 2.277 7 M HA 0.605 5.085 4.480 -0.000 0.000 0.350 7 M C 0.479 176.781 176.300 0.003 0.000 1.180 7 M CA -0.451 54.853 55.300 0.006 0.000 1.103 7 M CB 1.029 33.630 32.600 0.002 0.000 1.577 7 M HN 0.574 nan 8.290 nan 0.000 0.459 8 L N 1.295 122.517 121.223 -0.002 0.000 2.354 8 L HA 0.646 4.986 4.340 -0.000 0.000 0.264 8 L C -0.051 176.809 176.870 -0.017 0.000 1.008 8 L CA -1.214 53.620 54.840 -0.009 0.000 0.819 8 L CB 1.381 43.433 42.059 -0.011 0.000 1.339 8 L HN 0.520 nan 8.230 nan 0.000 0.420 9 N N 0.543 119.229 118.700 -0.023 0.000 2.328 9 N HA 0.515 5.255 4.740 -0.000 0.000 0.277 9 N C -0.634 174.856 175.510 -0.032 0.000 1.286 9 N CA -0.337 52.695 53.050 -0.031 0.000 0.949 9 N CB 1.379 39.844 38.487 -0.037 0.000 1.136 9 N HN 0.396 nan 8.380 nan 0.000 0.550 10 V N -0.811 119.083 119.914 -0.034 0.000 2.709 10 V HA 0.543 4.663 4.120 -0.000 0.000 0.308 10 V C 0.028 176.130 176.094 0.014 0.000 1.062 10 V CA -0.906 61.383 62.300 -0.017 0.000 0.901 10 V CB 1.508 33.324 31.823 -0.010 0.000 1.003 10 V HN 0.813 nan 8.190 nan 0.000 0.425 11 A N 2.616 125.464 122.820 0.047 0.000 2.713 11 A HA 0.609 4.928 4.320 -0.000 0.000 0.296 11 A C 0.045 177.778 177.584 0.248 0.000 1.255 11 A CA -0.115 52.008 52.037 0.144 0.000 0.955 11 A CB -0.577 18.440 19.000 0.028 0.000 1.149 11 A HN 0.928 nan 8.150 nan 0.000 0.538 12 D N -2.072 118.497 120.400 0.282 0.000 2.592 12 D HA 0.292 4.932 4.640 -0.000 0.000 0.263 12 D C 0.328 176.895 176.300 0.445 0.000 1.132 12 D CA -0.422 53.738 54.000 0.266 0.000 0.996 12 D CB -0.009 40.837 40.800 0.075 0.000 1.442 12 D HN 0.055 nan 8.370 nan 0.000 0.486 13 N N 0.285 119.225 118.700 0.399 0.000 2.094 13 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 13 N C 0.829 176.412 175.510 0.121 0.000 1.083 13 N CA 1.926 55.149 53.050 0.288 0.000 0.931 13 N CB -1.124 37.492 38.487 0.215 0.000 1.056 13 N HN 0.976 nan 8.380 nan 0.000 0.454 14 S N -3.402 112.344 115.700 0.078 0.000 3.270 14 S HA -0.164 4.305 4.470 -0.000 0.000 0.293 14 S C 1.284 175.900 174.600 0.026 0.000 1.278 14 S CA 1.832 60.058 58.200 0.043 0.000 1.038 14 S CB -2.348 60.876 63.200 0.039 0.000 1.218 14 S HN 1.927 nan 8.310 nan 0.000 0.659 15 G N 1.327 110.139 108.800 0.021 0.000 2.579 15 G HA2 0.100 4.060 3.960 -0.000 0.000 0.222 15 G HA3 0.100 4.060 3.960 -0.000 0.000 0.222 15 G C 0.957 175.853 174.900 -0.006 0.000 1.201 15 G CA 1.457 46.560 45.100 0.004 0.000 0.710 15 G HN 2.289 nan 8.290 nan 0.000 0.516 16 A N -0.494 122.325 122.820 -0.002 0.000 5.393 16 A HA -0.087 4.233 4.320 -0.000 0.000 0.342 16 A C 1.643 179.212 177.584 -0.025 0.000 1.698 16 A CA 4.021 56.051 52.037 -0.011 0.000 0.727 16 A CB -1.347 17.647 19.000 -0.010 0.000 1.446 16 A HN 2.202 nan 8.150 nan 0.000 0.408 17 R N -2.765 117.710 120.500 -0.042 0.000 4.048 17 R HA -0.176 4.164 4.340 -0.000 0.000 0.247 17 R C 0.183 176.462 176.300 -0.034 0.000 0.258 17 R CA 1.853 57.926 56.100 -0.046 0.000 0.890 17 R CB -1.408 28.868 30.300 -0.040 0.000 0.995 17 R HN 1.024 nan 8.270 nan 0.000 0.561 18 R N 1.019 121.503 120.500 -0.025 0.000 2.598 18 R HA 0.727 5.067 4.340 -0.000 0.000 0.279 18 R C -0.504 175.788 176.300 -0.013 0.000 0.984 18 R CA -0.721 55.368 56.100 -0.019 0.000 0.999 18 R CB 1.517 31.808 30.300 -0.016 0.000 1.114 18 R HN 0.391 nan 8.270 nan 0.000 0.493 19 V N 3.055 122.963 119.914 -0.010 0.000 2.950 19 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 19 V C -1.187 174.906 176.094 -0.003 0.000 1.297 19 V CA -0.763 61.533 62.300 -0.007 0.000 0.962 19 V CB 2.360 34.179 31.823 -0.008 0.000 1.081 19 V HN 0.819 nan 8.190 nan 0.000 0.432 20 M N 7.077 126.677 119.600 0.000 0.000 2.404 20 M HA 0.652 5.132 4.480 -0.000 0.000 0.338 20 M C -0.495 175.810 176.300 0.007 0.000 1.150 20 M CA -0.274 55.028 55.300 0.005 0.000 1.016 20 M CB 1.454 34.057 32.600 0.005 0.000 1.672 20 M HN 0.853 nan 8.290 nan 0.000 0.448 21 C N 6.904 126.211 119.300 0.012 0.000 2.482 21 C HA 0.435 4.895 4.460 -0.000 0.000 0.378 21 C C 1.231 176.229 174.990 0.014 0.000 1.284 21 C CA -0.539 58.488 59.018 0.015 0.000 1.826 21 C CB -1.392 26.362 27.740 0.023 0.000 2.473 21 C HN 1.014 nan 8.230 nan 0.000 0.562 22 I N 1.579 122.155 120.570 0.011 0.000 4.057 22 I HA 0.481 4.651 4.170 -0.000 0.000 0.334 22 I C 0.212 176.333 176.117 0.006 0.000 1.308 22 I CA -0.043 61.261 61.300 0.008 0.000 1.125 22 I CB -0.322 37.681 38.000 0.005 0.000 1.034 22 I HN 0.576 nan 8.210 nan 0.000 0.401 23 K N 1.098 121.503 120.400 0.008 0.000 2.569 23 K HA 0.458 4.778 4.320 -0.000 0.000 0.259 23 K C -1.457 175.149 176.600 0.010 0.000 0.932 23 K CA -0.536 55.753 56.287 0.005 0.000 0.833 23 K CB 2.480 34.980 32.500 -0.001 0.000 1.340 23 K HN -0.048 nan 8.250 nan 0.000 0.429 24 V N 5.634 125.553 119.914 0.008 0.000 2.408 24 V HA 0.305 4.425 4.120 -0.000 0.000 0.267 24 V C 0.247 176.347 176.094 0.009 0.000 1.047 24 V CA -0.537 61.772 62.300 0.014 0.000 0.937 24 V CB 0.196 32.024 31.823 0.008 0.000 0.999 24 V HN 0.580 nan 8.190 nan 0.000 0.472 25 L N 3.768 125.003 121.223 0.019 0.000 2.416 25 L HA 0.812 5.152 4.340 -0.000 0.000 0.262 25 L C 1.283 178.165 176.870 0.019 0.000 1.093 25 L CA 0.078 54.928 54.840 0.016 0.000 0.801 25 L CB 0.880 42.954 42.059 0.024 0.000 1.191 25 L HN 0.845 nan 8.230 nan 0.000 0.459 26 G N 0.088 108.896 108.800 0.014 0.000 2.154 26 G HA2 0.146 4.106 3.960 -0.000 0.000 0.186 26 G HA3 0.146 4.106 3.960 -0.000 0.000 0.186 26 G C 0.140 175.047 174.900 0.011 0.000 1.000 26 G CA -0.346 44.764 45.100 0.016 0.000 0.664 26 G HN 1.295 nan 8.290 nan 0.000 0.513 27 G N -0.939 107.863 108.800 0.003 0.000 2.386 27 G HA2 0.614 4.574 3.960 -0.000 0.000 0.302 27 G HA3 0.614 4.574 3.960 -0.000 0.000 0.302 27 G C -0.138 174.755 174.900 -0.010 0.000 1.629 27 G CA 0.475 45.576 45.100 0.002 0.000 0.917 27 G HN 1.748 nan 8.290 nan 0.000 0.676 28 S N 1.540 117.228 115.700 -0.020 0.000 2.560 28 S HA 0.379 4.849 4.470 -0.000 0.000 0.284 28 S C 1.159 175.759 174.600 0.001 0.000 1.327 28 S CA 0.840 58.998 58.200 -0.070 0.000 1.055 28 S CB 0.706 63.850 63.200 -0.093 0.000 0.868 28 S HN 1.300 nan 8.310 nan 0.000 0.506 29 H N -0.343 118.705 119.070 -0.036 0.000 4.912 29 H HA -0.199 4.357 4.556 -0.000 0.000 0.092 29 H C 0.885 176.163 175.328 -0.082 0.000 0.587 29 H CA 1.808 57.824 56.048 -0.054 0.000 1.168 29 H CB -0.941 28.794 29.762 -0.046 0.000 0.574 29 H HN 0.885 nan 8.280 nan 0.000 0.652 30 R N 2.403 122.930 120.500 0.044 0.000 2.560 30 R HA -0.139 4.201 4.340 -0.000 0.000 0.296 30 R C 1.075 177.314 176.300 -0.101 0.000 0.873 30 R CA 1.044 57.130 56.100 -0.024 0.000 1.140 30 R CB 0.214 30.510 30.300 -0.007 0.000 0.875 30 R HN 0.477 nan 8.270 nan 0.000 0.419 31 R N 3.441 123.790 120.500 -0.252 0.000 2.074 31 R HA 0.029 4.368 4.340 -0.000 0.000 0.218 31 R C 0.051 176.067 176.300 -0.473 0.000 1.137 31 R CA 1.054 56.836 56.100 -0.530 0.000 0.998 31 R CB 0.066 29.695 30.300 -1.118 0.000 0.895 31 R HN 0.511 nan 8.270 nan 0.000 0.442 32 Y N -0.357 119.962 120.300 0.031 0.000 2.509 32 Y HA 0.671 5.221 4.550 -0.000 0.000 0.341 32 Y C -0.092 175.826 175.900 0.029 0.000 1.038 32 Y CA -1.532 56.584 58.100 0.028 0.000 1.089 32 Y CB 1.468 39.944 38.460 0.025 0.000 1.241 32 Y HN 0.019 nan 8.280 nan 0.000 0.468 33 A N 0.321 123.254 122.820 0.189 0.000 2.354 33 A HA 0.961 5.281 4.320 -0.000 0.000 0.321 33 A C 0.163 177.812 177.584 0.109 0.000 1.125 33 A CA 0.113 52.224 52.037 0.124 0.000 0.799 33 A CB 1.251 20.301 19.000 0.083 0.000 1.293 33 A HN 1.015 nan 8.150 nan 0.000 0.452 34 G N -1.219 107.633 108.800 0.086 0.000 3.349 34 G HA2 0.468 4.428 3.960 -0.000 0.000 0.155 34 G HA3 0.468 4.428 3.960 -0.000 0.000 0.155 34 G C 0.713 175.652 174.900 0.065 0.000 1.219 34 G CA 0.808 45.950 45.100 0.070 0.000 1.356 34 G HN 1.416 nan 8.290 nan 0.000 0.687 35 V N 0.926 120.884 119.914 0.073 0.000 2.003 35 V HA -0.282 3.838 4.120 -0.000 0.000 0.152 35 V C 1.865 177.999 176.094 0.066 0.000 0.897 35 V CA 3.106 65.453 62.300 0.078 0.000 2.060 35 V CB -1.410 30.459 31.823 0.077 0.000 0.878 35 V HN 2.071 nan 8.190 nan 0.000 0.409 36 G N 0.196 109.040 108.800 0.074 0.000 5.252 36 G HA2 0.370 4.330 3.960 -0.000 0.000 0.214 36 G HA3 0.370 4.330 3.960 -0.000 0.000 0.214 36 G C -0.648 174.319 174.900 0.111 0.000 0.817 36 G CA -0.145 44.992 45.100 0.061 0.000 0.715 36 G HN 0.488 nan 8.290 nan 0.000 0.480 37 D N 0.985 121.436 120.400 0.085 0.000 2.339 37 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 37 D C 0.560 176.915 176.300 0.091 0.000 1.115 37 D CA 0.082 54.142 54.000 0.100 0.000 0.917 37 D CB 1.899 42.748 40.800 0.081 0.000 1.192 37 D HN 0.007 nan 8.370 nan 0.000 0.428 38 I N 2.053 122.690 120.570 0.112 0.000 2.428 38 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 38 I C 0.632 176.784 176.117 0.059 0.000 1.019 38 I CA -0.206 61.152 61.300 0.096 0.000 1.351 38 I CB 0.804 38.878 38.000 0.122 0.000 1.412 38 I HN 0.263 nan 8.210 nan 0.000 0.513 39 I N 4.588 125.183 120.570 0.042 0.000 3.074 39 I HA 0.453 4.623 4.170 -0.000 0.000 0.310 39 I C -1.019 175.112 176.117 0.024 0.000 1.153 39 I CA -0.989 60.329 61.300 0.030 0.000 0.993 39 I CB 2.821 40.836 38.000 0.024 0.000 1.237 39 I HN 0.509 nan 8.210 nan 0.000 0.443 40 K N 4.279 124.690 120.400 0.018 0.000 2.270 40 K HA 0.693 5.013 4.320 -0.000 0.000 0.255 40 K C -1.734 174.873 176.600 0.011 0.000 0.936 40 K CA -0.313 55.982 56.287 0.014 0.000 0.809 40 K CB 1.685 34.191 32.500 0.011 0.000 1.131 40 K HN 0.502 nan 8.250 nan 0.000 0.427 41 I N 1.341 121.915 120.570 0.008 0.000 2.865 41 I HA 0.381 4.550 4.170 -0.000 0.000 0.302 41 I C -1.235 174.885 176.117 0.004 0.000 1.140 41 I CA -0.153 61.151 61.300 0.006 0.000 1.021 41 I CB 2.610 40.611 38.000 0.003 0.000 1.233 41 I HN 0.664 nan 8.210 nan 0.000 0.427 42 T N 6.510 121.066 114.554 0.003 0.000 2.812 42 T HA 0.534 4.884 4.350 -0.000 0.000 0.282 42 T C -0.496 174.204 174.700 0.000 0.000 0.990 42 T CA -0.651 61.450 62.100 0.002 0.000 0.960 42 T CB 0.297 69.166 68.868 0.002 0.000 0.948 42 T HN 0.254 nan 8.240 nan 0.000 0.438 43 I N 5.685 126.255 120.570 -0.000 0.000 2.668 43 I HA 0.179 4.349 4.170 -0.000 0.000 0.285 43 I C 1.375 177.490 176.117 -0.003 0.000 1.168 43 I CA 0.234 61.533 61.300 -0.002 0.000 1.424 43 I CB 0.482 38.481 38.000 -0.002 0.000 1.377 43 I HN 0.702 nan 8.210 nan 0.000 0.560 44 K N 4.246 124.643 120.400 -0.005 0.000 2.370 44 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 44 K C 1.068 177.664 176.600 -0.007 0.000 1.070 44 K CA 0.319 56.604 56.287 -0.005 0.000 0.998 44 K CB 1.068 33.566 32.500 -0.004 0.000 0.911 44 K HN 0.524 nan 8.250 nan 0.000 0.533 45 E N 0.351 120.546 120.200 -0.010 0.000 2.625 45 E HA 0.248 4.598 4.350 -0.000 0.000 0.185 45 E C -0.311 176.281 176.600 -0.013 0.000 1.085 45 E CA 0.478 56.870 56.400 -0.013 0.000 1.137 45 E CB 0.217 29.907 29.700 -0.017 0.000 1.687 45 E HN 0.039 nan 8.360 nan 0.000 0.512 46 A N 1.272 124.082 122.820 -0.015 0.000 2.443 46 A HA -0.245 4.075 4.320 -0.000 0.000 0.685 46 A C -0.074 177.501 177.584 -0.015 0.000 0.261 46 A CA 0.595 52.624 52.037 -0.014 0.000 0.268 46 A CB -0.997 17.998 19.000 -0.008 0.000 3.947 46 A HN 0.264 nan 8.150 nan 0.000 0.548 47 I N 3.715 124.275 120.570 -0.016 0.000 2.677 47 I HA 0.528 4.698 4.170 -0.000 0.000 0.305 47 I C -0.596 175.515 176.117 -0.010 0.000 0.988 47 I CA -1.562 59.728 61.300 -0.016 0.000 1.260 47 I CB 0.670 38.657 38.000 -0.022 0.000 1.410 47 I HN 0.654 nan 8.210 nan 0.000 0.523 48 P HA -0.199 nan 4.420 nan 0.000 0.212 48 P C 1.451 178.749 177.300 -0.003 0.000 0.886 48 P CA 1.080 64.177 63.100 -0.006 0.000 1.017 48 P CB -0.080 31.617 31.700 -0.006 0.000 0.686 49 R N 0.393 120.892 120.500 -0.001 0.000 2.325 49 R HA -0.092 4.247 4.340 -0.000 0.000 0.208 49 R C 1.102 177.404 176.300 0.004 0.000 1.043 49 R CA 2.151 58.252 56.100 0.002 0.000 0.829 49 R CB -1.564 28.738 30.300 0.004 0.000 0.763 49 R HN 0.442 nan 8.270 nan 0.000 0.446 50 G N 0.846 109.650 108.800 0.006 0.000 3.032 50 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.348 50 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.348 50 G C 0.438 175.344 174.900 0.009 0.000 1.541 50 G CA 0.408 45.514 45.100 0.009 0.000 1.020 50 G HN 0.493 nan 8.290 nan 0.000 0.562 51 K N -0.269 120.139 120.400 0.012 0.000 2.005 51 K HA 0.084 4.404 4.320 -0.000 0.000 0.206 51 K C 1.906 178.511 176.600 0.008 0.000 1.044 51 K CA 1.838 58.132 56.287 0.011 0.000 0.942 51 K CB -0.749 31.759 32.500 0.014 0.000 0.727 51 K HN 1.291 nan 8.250 nan 0.000 0.439 52 V N 0.399 120.318 119.914 0.008 0.000 3.134 52 V HA 0.439 4.559 4.120 -0.000 0.000 0.313 52 V C -0.346 175.749 176.094 0.003 0.000 1.069 52 V CA -0.721 61.582 62.300 0.005 0.000 1.048 52 V CB 1.400 33.226 31.823 0.005 0.000 1.119 52 V HN 0.405 nan 8.190 nan 0.000 0.461 53 K N 1.046 121.447 120.400 0.002 0.000 2.378 53 K HA 0.589 4.909 4.320 -0.000 0.000 0.244 53 K C -0.663 175.936 176.600 -0.001 0.000 1.039 53 K CA -1.145 55.142 56.287 -0.000 0.000 0.863 53 K CB 1.637 34.138 32.500 0.000 0.000 1.326 53 K HN 0.572 nan 8.250 nan 0.000 0.460 54 K N -0.188 120.211 120.400 -0.002 0.000 2.402 54 K HA -0.035 4.285 4.320 -0.000 0.000 0.265 54 K C 0.914 177.513 176.600 -0.001 0.000 0.978 54 K CA 1.727 58.013 56.287 -0.003 0.000 0.913 54 K CB -0.097 32.401 32.500 -0.003 0.000 0.954 54 K HN 0.972 nan 8.250 nan 0.000 0.511 55 G N 1.342 110.142 108.800 -0.001 0.000 2.205 55 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.269 55 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.269 55 G C -0.022 174.879 174.900 0.001 0.000 0.977 55 G CA 0.745 45.845 45.100 -0.000 0.000 0.652 55 G HN 0.656 nan 8.290 nan 0.000 0.539 56 D N -0.707 119.694 120.400 0.001 0.000 2.361 56 D HA 0.487 5.127 4.640 -0.000 0.000 0.239 56 D C 0.336 176.637 176.300 0.002 0.000 1.200 56 D CA 0.193 54.194 54.000 0.002 0.000 0.915 56 D CB 1.491 42.292 40.800 0.003 0.000 1.170 56 D HN 0.155 nan 8.370 nan 0.000 0.444 57 V N 2.574 122.490 119.914 0.004 0.000 2.488 57 V HA 0.391 4.511 4.120 -0.000 0.000 0.293 57 V C 0.118 176.215 176.094 0.006 0.000 1.027 57 V CA -0.364 61.938 62.300 0.004 0.000 0.862 57 V CB 0.913 32.738 31.823 0.004 0.000 1.008 57 V HN 0.422 nan 8.190 nan 0.000 0.428 58 L N 2.738 123.966 121.223 0.007 0.000 2.834 58 L HA 0.787 5.127 4.340 -0.000 0.000 0.236 58 L C -0.387 176.490 176.870 0.013 0.000 1.457 58 L CA -1.155 53.691 54.840 0.010 0.000 1.512 58 L CB 1.105 43.170 42.059 0.011 0.000 1.761 58 L HN 0.190 nan 8.230 nan 0.000 0.515 59 K N -0.195 120.215 120.400 0.017 0.000 2.313 59 K HA 0.918 5.238 4.320 -0.000 0.000 0.235 59 K C -1.257 175.352 176.600 0.015 0.000 1.035 59 K CA -0.668 55.632 56.287 0.022 0.000 0.868 59 K CB 2.270 34.792 32.500 0.037 0.000 1.232 59 K HN 0.783 nan 8.250 nan 0.000 0.459 60 A N 0.204 123.031 122.820 0.013 0.000 2.583 60 A HA 0.429 4.749 4.320 -0.000 0.000 0.292 60 A C -1.563 176.000 177.584 -0.036 0.000 1.045 60 A CA -0.752 51.274 52.037 -0.018 0.000 0.672 60 A CB 0.998 19.983 19.000 -0.025 0.000 1.283 60 A HN 0.256 nan 8.150 nan 0.000 0.419 61 V N 1.081 120.917 119.914 -0.129 0.000 2.407 61 V HA 0.474 4.594 4.120 -0.000 0.000 0.278 61 V C 0.494 176.493 176.094 -0.158 0.000 1.037 61 V CA -0.806 61.371 62.300 -0.205 0.000 0.900 61 V CB 1.153 32.610 31.823 -0.610 0.000 0.983 61 V HN 0.704 nan 8.190 nan 0.000 0.459 62 V N 5.053 124.915 119.914 -0.086 0.000 2.655 62 V HA 0.076 4.196 4.120 -0.000 0.000 0.300 62 V C 0.939 176.969 176.094 -0.106 0.000 1.044 62 V CA 0.442 62.702 62.300 -0.067 0.000 1.095 62 V CB 1.242 33.057 31.823 -0.012 0.000 0.952 62 V HN 0.758 nan 8.190 nan 0.000 0.485 63 V N 4.632 124.469 119.914 -0.129 0.000 3.371 63 V HA 0.274 4.394 4.120 -0.000 0.000 0.246 63 V C 0.669 176.624 176.094 -0.231 0.000 1.303 63 V CA 0.552 62.750 62.300 -0.170 0.000 1.156 63 V CB 0.459 32.163 31.823 -0.197 0.000 0.929 63 V HN 0.847 nan 8.190 nan 0.000 0.459 64 R N 0.126 120.474 120.500 -0.253 0.000 2.651 64 R HA 0.616 4.956 4.340 -0.000 0.000 0.278 64 R C -0.835 175.448 176.300 -0.027 0.000 1.010 64 R CA -0.141 55.735 56.100 -0.373 0.000 0.896 64 R CB 2.251 32.041 30.300 -0.851 0.000 1.211 64 R HN 0.312 nan 8.270 nan 0.000 0.456 65 T N -1.674 113.015 114.554 0.225 0.000 2.906 65 T HA 0.257 4.607 4.350 -0.000 0.000 0.295 65 T C 0.488 175.320 174.700 0.219 0.000 1.061 65 T CA -0.954 61.245 62.100 0.165 0.000 1.000 65 T CB 2.187 71.129 68.868 0.122 0.000 1.103 65 T HN 0.495 nan 8.240 nan 0.000 0.486 66 K N 0.966 121.436 120.400 0.116 0.000 2.296 66 K HA 0.183 4.503 4.320 -0.000 0.000 0.200 66 K C 1.893 178.512 176.600 0.032 0.000 1.048 66 K CA 1.076 57.411 56.287 0.080 0.000 0.966 66 K CB -0.233 32.295 32.500 0.046 0.000 0.754 66 K HN 0.484 nan 8.250 nan 0.000 0.466 67 K N -0.418 119.996 120.400 0.023 0.000 2.001 67 K HA 0.020 4.340 4.320 -0.000 0.000 0.208 67 K C 1.224 177.818 176.600 -0.010 0.000 1.048 67 K CA 1.503 57.784 56.287 -0.010 0.000 0.932 67 K CB -0.290 32.191 32.500 -0.032 0.000 0.715 67 K HN 0.397 nan 8.250 nan 0.000 0.437 68 G N -0.641 108.177 108.800 0.029 0.000 2.731 68 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.218 68 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.218 68 G C -0.686 174.232 174.900 0.031 0.000 1.349 68 G CA -0.192 44.911 45.100 0.005 0.000 1.225 68 G HN 0.238 nan 8.290 nan 0.000 0.526 69 V N 0.451 120.361 119.914 -0.006 0.000 2.989 69 V HA 0.621 4.741 4.120 -0.000 0.000 0.259 69 V C -0.047 176.041 176.094 -0.010 0.000 1.813 69 V CA 0.187 62.493 62.300 0.011 0.000 0.939 69 V CB 1.879 33.722 31.823 0.034 0.000 1.361 69 V HN 1.047 nan 8.190 nan 0.000 0.454 70 R N 1.360 121.861 120.500 0.002 0.000 3.372 70 R HA 0.427 4.766 4.340 -0.000 0.000 0.150 70 R C 1.074 177.375 176.300 0.003 0.000 0.739 70 R CA 0.299 56.396 56.100 -0.004 0.000 1.041 70 R CB 0.000 30.298 30.300 -0.003 0.000 1.530 70 R HN 0.741 nan 8.270 nan 0.000 0.534 71 R N -0.420 120.087 120.500 0.011 0.000 1.478 71 R HA -0.164 4.176 4.340 -0.000 0.000 0.042 71 R C -1.690 174.616 176.300 0.011 0.000 0.955 71 R CA 2.092 58.201 56.100 0.015 0.000 1.937 71 R CB -2.844 27.468 30.300 0.019 0.000 0.236 71 R HN 0.400 nan 8.270 nan 0.000 0.725 72 P HA 0.335 nan 4.420 nan 0.000 0.349 72 P C -0.216 177.085 177.300 0.002 0.000 1.099 72 P CA 0.423 63.527 63.100 0.006 0.000 0.793 72 P CB 0.982 32.685 31.700 0.006 0.000 1.376 73 D N -0.933 119.468 120.400 0.001 0.000 3.470 73 D HA -0.337 4.303 4.640 -0.000 0.000 0.192 73 D C 0.946 177.244 176.300 -0.004 0.000 1.671 73 D CA 3.589 57.588 54.000 -0.001 0.000 2.153 73 D CB -1.621 39.178 40.800 -0.002 0.000 1.338 73 D HN 0.913 nan 8.370 nan 0.000 0.415 74 G N -0.830 107.967 108.800 -0.006 0.000 3.006 74 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.195 74 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.195 74 G C 0.362 175.254 174.900 -0.014 0.000 1.034 74 G CA 0.831 45.926 45.100 -0.009 0.000 0.807 74 G HN 0.801 nan 8.290 nan 0.000 0.469 75 S N -0.497 115.194 115.700 -0.015 0.000 2.589 75 S HA 0.461 4.931 4.470 -0.000 0.000 0.256 75 S C 0.107 174.688 174.600 -0.031 0.000 1.383 75 S CA 0.819 59.005 58.200 -0.023 0.000 0.983 75 S CB 1.497 64.684 63.200 -0.022 0.000 0.908 75 S HN 1.171 nan 8.310 nan 0.000 0.572 76 V N 1.068 120.954 119.914 -0.047 0.000 2.891 76 V HA 0.375 4.495 4.120 -0.000 0.000 0.304 76 V C -1.374 174.655 176.094 -0.108 0.000 1.171 76 V CA -0.625 61.636 62.300 -0.065 0.000 0.943 76 V CB 1.730 33.516 31.823 -0.063 0.000 1.037 76 V HN 0.639 nan 8.190 nan 0.000 0.427 77 I N 4.383 124.864 120.570 -0.148 0.000 2.355 77 I HA 0.578 4.748 4.170 -0.000 0.000 0.288 77 I C 0.390 176.248 176.117 -0.432 0.000 0.999 77 I CA -0.163 60.961 61.300 -0.293 0.000 1.163 77 I CB 1.407 39.218 38.000 -0.314 0.000 1.316 77 I HN 0.505 nan 8.210 nan 0.000 0.454 78 R N 4.980 125.214 120.500 -0.443 0.000 2.674 78 R HA 0.773 5.113 4.340 -0.000 0.000 0.266 78 R C -1.233 174.670 176.300 -0.661 0.000 1.016 78 R CA -0.733 55.130 56.100 -0.396 0.000 1.062 78 R CB 1.354 31.549 30.300 -0.176 0.000 1.142 78 R HN 0.294 nan 8.270 nan 0.000 0.517 79 F N -0.601 119.345 119.950 -0.006 0.000 2.565 79 F HA 0.194 4.721 4.527 -0.000 0.000 0.313 79 F C 0.649 176.446 175.800 -0.005 0.000 1.091 79 F CA -0.852 57.146 58.000 -0.004 0.000 0.915 79 F CB 1.865 40.864 39.000 -0.003 0.000 1.208 79 F HN 0.440 nan 8.300 nan 0.000 0.453 80 D N 1.190 121.697 120.400 0.178 0.000 2.378 80 D HA 0.137 4.777 4.640 -0.000 0.000 0.222 80 D C 0.645 176.996 176.300 0.084 0.000 0.980 80 D CA 0.867 54.924 54.000 0.095 0.000 0.907 80 D CB 0.132 40.972 40.800 0.068 0.000 0.899 80 D HN 0.629 nan 8.370 nan 0.000 0.527 81 G N -0.782 108.084 108.800 0.111 0.000 2.690 81 G HA2 0.347 4.307 3.960 -0.000 0.000 0.293 81 G HA3 0.347 4.307 3.960 -0.000 0.000 0.293 81 G C -1.000 173.929 174.900 0.049 0.000 1.399 81 G CA -0.780 44.355 45.100 0.059 0.000 0.890 81 G HN -0.178 nan 8.290 nan 0.000 0.485 82 N N 0.135 118.848 118.700 0.022 0.000 2.455 82 N HA 0.661 5.401 4.740 -0.000 0.000 0.280 82 N C -0.329 175.164 175.510 -0.028 0.000 1.055 82 N CA 0.051 53.103 53.050 0.004 0.000 0.961 82 N CB 1.922 40.417 38.487 0.013 0.000 1.121 82 N HN 0.871 nan 8.380 nan 0.000 0.476 83 A N 0.852 123.637 122.820 -0.059 0.000 2.547 83 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 83 A C -0.284 177.250 177.584 -0.084 0.000 1.056 83 A CA -0.796 51.199 52.037 -0.071 0.000 0.688 83 A CB 0.355 19.303 19.000 -0.087 0.000 1.282 83 A HN 0.786 nan 8.150 nan 0.000 0.400 84 C N -0.055 119.205 119.300 -0.067 0.000 2.710 84 C HA 0.963 5.423 4.460 -0.000 0.000 0.367 84 C C -0.397 174.546 174.990 -0.078 0.000 1.315 84 C CA -0.873 58.097 59.018 -0.079 0.000 1.764 84 C CB 0.892 28.600 27.740 -0.054 0.000 2.182 84 C HN 0.828 nan 8.230 nan 0.000 0.491 85 V N 2.029 121.882 119.914 -0.102 0.000 2.482 85 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 85 V C -0.102 175.949 176.094 -0.071 0.000 1.026 85 V CA -0.196 62.053 62.300 -0.085 0.000 0.856 85 V CB 1.164 32.910 31.823 -0.129 0.000 1.001 85 V HN 0.841 nan 8.190 nan 0.000 0.424 86 L N 5.431 126.635 121.223 -0.032 0.000 2.506 86 L HA 0.290 4.630 4.340 -0.000 0.000 0.281 86 L C -0.296 176.569 176.870 -0.007 0.000 1.228 86 L CA 0.570 55.401 54.840 -0.015 0.000 0.850 86 L CB 0.121 42.179 42.059 -0.001 0.000 1.110 86 L HN 0.422 nan 8.230 nan 0.000 0.496 87 L N 2.368 123.595 121.223 0.008 0.000 2.408 87 L HA 0.339 4.679 4.340 -0.000 0.000 0.268 87 L C -0.144 176.745 176.870 0.032 0.000 0.986 87 L CA -0.748 54.111 54.840 0.032 0.000 0.820 87 L CB 2.105 44.199 42.059 0.058 0.000 1.303 87 L HN 0.572 nan 8.230 nan 0.000 0.411 88 N N 1.559 120.280 118.700 0.035 0.000 2.356 88 N HA -0.109 4.631 4.740 -0.000 0.000 0.252 88 N C 0.862 176.389 175.510 0.029 0.000 1.241 88 N CA 0.515 53.582 53.050 0.028 0.000 0.861 88 N CB 0.587 39.090 38.487 0.027 0.000 1.075 88 N HN 0.641 nan 8.380 nan 0.000 0.461 89 N N 2.290 121.003 118.700 0.021 0.000 2.069 89 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 89 N C 0.458 175.981 175.510 0.020 0.000 1.031 89 N CA 0.864 53.926 53.050 0.020 0.000 0.852 89 N CB 0.057 38.553 38.487 0.014 0.000 1.018 89 N HN 0.591 nan 8.380 nan 0.000 0.423 90 N N -0.539 118.172 118.700 0.017 0.000 2.412 90 N HA 0.055 4.795 4.740 -0.000 0.000 0.184 90 N C -0.170 175.349 175.510 0.015 0.000 1.101 90 N CA 0.447 53.505 53.050 0.014 0.000 0.881 90 N CB 0.765 39.258 38.487 0.010 0.000 0.969 90 N HN 0.080 nan 8.380 nan 0.000 0.459 91 S N 0.325 116.038 115.700 0.022 0.000 2.952 91 S HA 0.124 4.594 4.470 -0.000 0.000 0.251 91 S C 0.305 174.927 174.600 0.036 0.000 1.021 91 S CA -0.484 57.729 58.200 0.022 0.000 1.067 91 S CB 1.292 64.504 63.200 0.020 0.000 1.002 91 S HN 0.096 nan 8.310 nan 0.000 0.574 92 E N 1.673 121.903 120.200 0.049 0.000 3.599 92 E HA -0.307 4.043 4.350 -0.000 0.000 0.411 92 E C 0.220 176.877 176.600 0.096 0.000 1.613 92 E CA 1.470 57.925 56.400 0.091 0.000 1.723 92 E CB -0.969 28.799 29.700 0.114 0.000 1.589 92 E HN 0.500 nan 8.360 nan 0.000 0.417 93 Q N 0.503 120.387 119.800 0.140 0.000 3.147 93 Q HA -0.119 4.221 4.340 -0.000 0.000 0.042 93 Q C -2.552 173.497 176.000 0.082 0.000 1.663 93 Q CA 1.070 56.940 55.803 0.112 0.000 0.283 93 Q CB -0.236 28.539 28.738 0.061 0.000 0.585 93 Q HN 0.278 nan 8.270 nan 0.000 0.322 94 P HA 0.023 nan 4.420 nan 0.000 0.276 94 P C 0.451 177.766 177.300 0.025 0.000 1.235 94 P CA -0.136 62.985 63.100 0.036 0.000 0.772 94 P CB 0.711 32.421 31.700 0.018 0.000 0.871 95 I N 3.845 124.427 120.570 0.019 0.000 2.315 95 I HA 0.013 4.183 4.170 -0.000 0.000 0.248 95 I C 1.203 177.329 176.117 0.015 0.000 1.117 95 I CA 1.000 62.311 61.300 0.017 0.000 1.404 95 I CB -1.062 36.948 38.000 0.016 0.000 1.071 95 I HN 0.388 nan 8.210 nan 0.000 0.419 96 G N -0.462 108.346 108.800 0.014 0.000 2.794 96 G HA2 0.210 4.170 3.960 -0.000 0.000 0.249 96 G HA3 0.210 4.170 3.960 -0.000 0.000 0.249 96 G C 0.704 175.605 174.900 0.001 0.000 1.236 96 G CA 0.589 45.699 45.100 0.016 0.000 0.880 96 G HN 0.532 nan 8.290 nan 0.000 0.586 97 T N -3.634 110.915 114.554 -0.008 0.000 3.009 97 T HA 0.342 4.692 4.350 -0.000 0.000 0.267 97 T C 0.715 175.375 174.700 -0.067 0.000 0.942 97 T CA -0.285 61.800 62.100 -0.025 0.000 0.883 97 T CB 0.492 69.353 68.868 -0.012 0.000 1.192 97 T HN 0.429 nan 8.240 nan 0.000 0.524 98 R N 0.019 120.453 120.500 -0.110 0.000 2.867 98 R HA 0.775 5.115 4.340 -0.000 0.000 0.268 98 R C -1.552 174.526 176.300 -0.370 0.000 1.014 98 R CA -0.850 55.098 56.100 -0.254 0.000 0.946 98 R CB 1.510 31.609 30.300 -0.335 0.000 1.208 98 R HN 0.150 nan 8.270 nan 0.000 0.477 99 I N 0.614 120.885 120.570 -0.498 0.000 2.846 99 I HA 0.531 4.701 4.170 -0.000 0.000 0.307 99 I C -0.957 174.705 176.117 -0.758 0.000 1.053 99 I CA -0.581 60.449 61.300 -0.451 0.000 1.050 99 I CB 1.438 39.313 38.000 -0.209 0.000 1.239 99 I HN 0.383 nan 8.210 nan 0.000 0.439 100 F N 2.036 121.957 119.950 -0.049 0.000 2.577 100 F HA 0.785 5.312 4.527 -0.000 0.000 0.318 100 F C 0.692 176.455 175.800 -0.061 0.000 1.065 100 F CA -0.597 57.376 58.000 -0.045 0.000 0.929 100 F CB 1.585 40.562 39.000 -0.040 0.000 1.237 100 F HN 0.690 nan 8.300 nan 0.000 0.468 101 G N 1.789 110.671 108.800 0.136 0.000 2.829 101 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.628 101 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.628 101 G C -3.133 171.763 174.900 -0.007 0.000 1.412 101 G CA -1.250 43.876 45.100 0.043 0.000 0.864 101 G HN 0.518 nan 8.290 nan 0.000 0.544 102 P HA 0.576 nan 4.420 nan 0.000 0.276 102 P C 0.264 177.510 177.300 -0.090 0.000 1.252 102 P CA 0.359 63.457 63.100 -0.003 0.000 0.802 102 P CB 1.538 33.298 31.700 0.100 0.000 1.035 103 V N -2.664 117.225 119.914 -0.041 0.000 3.105 103 V HA 0.798 4.918 4.120 -0.000 0.000 0.311 103 V C -0.235 175.887 176.094 0.047 0.000 1.287 103 V CA -0.859 61.398 62.300 -0.071 0.000 1.066 103 V CB 1.147 32.923 31.823 -0.077 0.000 1.105 103 V HN 0.707 nan 8.190 nan 0.000 0.462 104 T N -0.731 113.859 114.554 0.060 0.000 2.925 104 T HA 0.483 4.833 4.350 -0.000 0.000 0.285 104 T C 0.980 175.727 174.700 0.078 0.000 1.021 104 T CA -0.282 61.888 62.100 0.117 0.000 1.042 104 T CB 1.701 70.666 68.868 0.162 0.000 1.037 104 T HN 1.109 nan 8.240 nan 0.000 0.481 105 R N 1.135 121.680 120.500 0.075 0.000 2.152 105 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 105 R C 0.983 177.321 176.300 0.064 0.000 1.117 105 R CA 1.285 57.421 56.100 0.059 0.000 0.981 105 R CB -0.882 29.447 30.300 0.048 0.000 0.870 105 R HN 0.684 nan 8.270 nan 0.000 0.451 106 E N 1.456 121.699 120.200 0.072 0.000 2.097 106 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 106 E C 1.773 178.431 176.600 0.096 0.000 1.000 106 E CA 1.013 57.459 56.400 0.077 0.000 0.804 106 E CB -0.419 29.330 29.700 0.081 0.000 0.740 106 E HN 0.130 nan 8.360 nan 0.000 0.454 107 L N 0.564 121.849 121.223 0.104 0.000 2.450 107 L HA -0.147 4.193 4.340 -0.000 0.000 0.225 107 L C 1.595 178.572 176.870 0.179 0.000 1.145 107 L CA 1.041 55.974 54.840 0.154 0.000 0.801 107 L CB -0.423 41.687 42.059 0.085 0.000 0.924 107 L HN -0.052 nan 8.230 nan 0.000 0.447 108 R N -0.440 120.125 120.500 0.108 0.000 2.446 108 R HA -0.039 4.301 4.340 -0.000 0.000 0.209 108 R C 0.568 176.903 176.300 0.058 0.000 1.175 108 R CA 0.140 56.286 56.100 0.077 0.000 1.154 108 R CB -0.823 29.507 30.300 0.050 0.000 0.824 108 R HN 0.272 nan 8.270 nan 0.000 0.485 109 S N 0.796 116.541 115.700 0.074 0.000 2.568 109 S HA -0.006 4.464 4.470 -0.000 0.000 0.282 109 S C 0.878 175.427 174.600 -0.084 0.000 1.338 109 S CA -0.627 57.551 58.200 -0.037 0.000 1.045 109 S CB 0.926 64.043 63.200 -0.138 0.000 0.873 109 S HN 0.319 nan 8.310 nan 0.000 0.516 110 E N 2.579 122.709 120.200 -0.117 0.000 2.058 110 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 110 E C 1.797 178.313 176.600 -0.139 0.000 0.997 110 E CA 1.131 57.473 56.400 -0.097 0.000 0.801 110 E CB -0.224 29.424 29.700 -0.087 0.000 0.746 110 E HN 0.709 nan 8.360 nan 0.000 0.450 111 K N 0.120 120.338 120.400 -0.304 0.000 2.555 111 K HA -0.038 4.282 4.320 -0.000 0.000 0.193 111 K C 0.753 177.190 176.600 -0.272 0.000 1.032 111 K CA 0.622 56.699 56.287 -0.350 0.000 1.004 111 K CB -0.211 31.998 32.500 -0.484 0.000 0.804 111 K HN 0.184 nan 8.250 nan 0.000 0.496 112 F N -0.096 119.852 119.950 -0.003 0.000 2.791 112 F HA 0.199 4.726 4.527 -0.000 0.000 0.316 112 F C 1.521 177.316 175.800 -0.008 0.000 1.134 112 F CA -1.070 56.926 58.000 -0.006 0.000 1.222 112 F CB 0.472 39.470 39.000 -0.004 0.000 1.034 112 F HN -0.143 nan 8.300 nan 0.000 0.516 113 M N 1.538 121.215 119.600 0.128 0.000 2.084 113 M HA -0.205 4.275 4.480 -0.000 0.000 0.259 113 M C 2.399 178.739 176.300 0.067 0.000 1.072 113 M CA 2.065 57.411 55.300 0.076 0.000 1.107 113 M CB -0.434 32.188 32.600 0.035 0.000 1.299 113 M HN 0.046 nan 8.290 nan 0.000 0.413 114 K N -0.162 120.274 120.400 0.059 0.000 2.117 114 K HA -0.247 4.073 4.320 -0.000 0.000 0.215 114 K C 1.848 178.461 176.600 0.021 0.000 1.053 114 K CA 2.414 58.722 56.287 0.035 0.000 0.935 114 K CB -0.891 31.632 32.500 0.039 0.000 0.719 114 K HN 0.537 nan 8.250 nan 0.000 0.460 115 I N 0.289 120.885 120.570 0.044 0.000 3.010 115 I HA -0.181 3.989 4.170 -0.000 0.000 0.271 115 I C 1.306 177.413 176.117 -0.016 0.000 1.293 115 I CA 0.690 61.985 61.300 -0.009 0.000 1.452 115 I CB 0.076 38.047 38.000 -0.047 0.000 1.082 115 I HN 0.364 nan 8.210 nan 0.000 0.484 116 I N -4.046 116.531 120.570 0.012 0.000 3.616 116 I HA 0.094 4.264 4.170 -0.000 0.000 0.296 116 I C 2.135 178.248 176.117 -0.007 0.000 1.226 116 I CA 0.619 61.922 61.300 0.005 0.000 1.394 116 I CB -0.514 37.502 38.000 0.027 0.000 1.171 116 I HN -0.198 nan 8.210 nan 0.000 0.442 117 S N 1.708 117.406 115.700 -0.004 0.000 2.382 117 S HA 0.082 4.552 4.470 -0.000 0.000 0.228 117 S C 1.143 175.726 174.600 -0.029 0.000 1.027 117 S CA 0.898 59.092 58.200 -0.011 0.000 0.991 117 S CB -0.516 62.680 63.200 -0.006 0.000 0.823 117 S HN 0.238 nan 8.310 nan 0.000 0.469 118 L N 0.858 122.054 121.223 -0.044 0.000 2.739 118 L HA 0.573 4.913 4.340 -0.000 0.000 0.175 118 L C 0.795 177.617 176.870 -0.079 0.000 1.140 118 L CA 0.280 55.074 54.840 -0.077 0.000 1.033 118 L CB -1.290 40.706 42.059 -0.104 0.000 1.834 118 L HN 0.345 nan 8.230 nan 0.000 0.498 119 A N -1.019 121.731 122.820 -0.117 0.000 2.435 119 A HA -0.068 4.252 4.320 -0.000 0.000 0.686 119 A C -1.777 175.772 177.584 -0.060 0.000 0.138 119 A CA 0.058 52.039 52.037 -0.094 0.000 0.025 119 A CB -1.952 17.008 19.000 -0.067 0.000 3.974 119 A HN 0.609 nan 8.150 nan 0.000 0.548 120 P HA 0.027 nan 4.420 nan 0.000 0.217 120 P C 0.584 177.883 177.300 -0.003 0.000 1.154 120 P CA 1.519 64.607 63.100 -0.020 0.000 0.841 120 P CB 0.347 32.045 31.700 -0.003 0.000 0.790 121 E N -1.285 118.919 120.200 0.007 0.000 2.393 121 E HA 0.397 4.747 4.350 -0.000 0.000 0.265 121 E C -0.476 176.143 176.600 0.032 0.000 0.941 121 E CA -1.043 55.371 56.400 0.024 0.000 0.801 121 E CB 2.393 32.117 29.700 0.040 0.000 1.313 121 E HN -0.319 nan 8.360 nan 0.000 0.435 122 V N 0.000 119.939 119.914 0.042 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.330 62.300 0.050 0.000 1.235 122 V CB 0.000 31.873 31.823 0.083 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556