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 3ofr_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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.423 32.600 -0.296 0.000 1.302 2 I N 0.579 121.220 120.570 0.118 0.000 2.927 2 I HA 0.172 4.341 4.170 -0.000 0.000 0.268 2 I C 1.005 177.189 176.117 0.113 0.000 1.153 2 I CA 1.327 62.682 61.300 0.093 0.000 1.459 2 I CB 0.118 38.151 38.000 0.056 0.000 1.149 2 I HN 0.822 nan 8.210 nan 0.000 0.443 3 Q N 1.616 121.509 119.800 0.155 0.000 3.232 3 Q HA -0.212 4.128 4.340 -0.000 0.000 0.025 3 Q C -0.295 175.742 176.000 0.062 0.000 1.708 3 Q CA 0.419 56.296 55.803 0.123 0.000 0.241 3 Q CB -0.107 28.734 28.738 0.172 0.000 0.584 3 Q HN 0.455 nan 8.270 nan 0.000 0.322 4 E N 3.080 123.302 120.200 0.037 0.000 2.436 4 E HA -0.039 4.311 4.350 -0.000 0.000 0.262 4 E C 0.283 176.899 176.600 0.027 0.000 1.063 4 E CA 0.148 56.561 56.400 0.022 0.000 0.944 4 E CB 0.385 30.090 29.700 0.009 0.000 0.950 4 E HN 0.522 nan 8.360 nan 0.000 0.444 5 Q N -0.556 119.256 119.800 0.019 0.000 0.736 5 Q HA -0.208 4.132 4.340 -0.000 0.000 0.306 5 Q C -0.585 175.429 176.000 0.023 0.000 1.069 5 Q CA 1.193 57.008 55.803 0.019 0.000 0.463 5 Q CB -1.737 27.014 28.738 0.022 0.000 5.195 5 Q HN 0.853 nan 8.270 nan 0.000 0.371 6 T N -0.206 114.361 114.554 0.022 0.000 1.004 6 T HA -0.107 4.243 4.350 -0.000 0.000 0.725 6 T C -0.168 174.541 174.700 0.015 0.000 0.981 6 T CA 0.567 62.680 62.100 0.023 0.000 3.835 6 T CB -0.514 68.374 68.868 0.033 0.000 2.176 6 T HN 0.362 nan 8.240 nan 0.000 0.393 7 M N 3.868 123.474 119.600 0.010 0.000 2.235 7 M HA 0.493 4.973 4.480 -0.000 0.000 0.351 7 M C 0.350 176.651 176.300 0.003 0.000 1.178 7 M CA -0.349 54.954 55.300 0.005 0.000 1.143 7 M CB 0.649 33.251 32.600 0.003 0.000 1.530 7 M HN 0.450 nan 8.290 nan 0.000 0.461 8 L N 2.093 123.315 121.223 -0.002 0.000 2.323 8 L HA 0.535 4.875 4.340 -0.000 0.000 0.265 8 L C 0.238 177.102 176.870 -0.010 0.000 1.012 8 L CA -0.717 54.119 54.840 -0.008 0.000 0.820 8 L CB 1.510 43.561 42.059 -0.013 0.000 1.334 8 L HN 0.613 nan 8.230 nan 0.000 0.427 9 N N -0.053 118.638 118.700 -0.015 0.000 2.431 9 N HA 0.617 5.357 4.740 -0.000 0.000 0.289 9 N C -0.639 174.861 175.510 -0.015 0.000 1.277 9 N CA -0.339 52.701 53.050 -0.016 0.000 0.972 9 N CB 1.477 39.953 38.487 -0.018 0.000 1.143 9 N HN 0.250 nan 8.380 nan 0.000 0.578 10 V N -0.697 119.212 119.914 -0.007 0.000 2.876 10 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 10 V C 0.030 176.155 176.094 0.052 0.000 1.085 10 V CA -0.884 61.422 62.300 0.010 0.000 0.945 10 V CB 1.621 33.453 31.823 0.015 0.000 1.017 10 V HN 0.789 nan 8.190 nan 0.000 0.428 11 A N 2.050 124.913 122.820 0.071 0.000 2.637 11 A HA 0.619 4.939 4.320 -0.000 0.000 0.293 11 A C -0.016 177.690 177.584 0.203 0.000 1.216 11 A CA -0.037 52.090 52.037 0.151 0.000 0.956 11 A CB -0.506 18.509 19.000 0.025 0.000 1.174 11 A HN 0.958 nan 8.150 nan 0.000 0.525 12 D N -2.176 118.368 120.400 0.241 0.000 2.732 12 D HA 0.346 4.986 4.640 -0.000 0.000 0.292 12 D C 0.436 176.967 176.300 0.385 0.000 1.135 12 D CA -0.413 53.700 54.000 0.190 0.000 1.071 12 D CB 0.097 40.924 40.800 0.045 0.000 1.457 12 D HN -0.011 nan 8.370 nan 0.000 0.547 13 N N 0.269 119.153 118.700 0.308 0.000 2.141 13 N HA -0.099 4.641 4.740 -0.000 0.000 0.187 13 N C 1.172 176.750 175.510 0.114 0.000 1.068 13 N CA 2.166 55.356 53.050 0.234 0.000 0.906 13 N CB -1.280 37.311 38.487 0.173 0.000 1.069 13 N HN 0.850 nan 8.380 nan 0.000 0.461 14 S N -2.654 113.090 115.700 0.073 0.000 2.489 14 S HA -0.247 4.223 4.470 -0.000 0.000 0.243 14 S C 1.478 176.098 174.600 0.033 0.000 1.283 14 S CA 2.796 61.023 58.200 0.044 0.000 1.635 14 S CB -2.169 61.054 63.200 0.039 0.000 2.140 14 S HN 1.859 nan 8.310 nan 0.000 0.658 15 G N 1.412 110.232 108.800 0.033 0.000 2.349 15 G HA2 0.206 4.166 3.960 -0.000 0.000 0.213 15 G HA3 0.206 4.166 3.960 -0.000 0.000 0.213 15 G C 0.972 175.877 174.900 0.009 0.000 1.044 15 G CA 1.166 46.276 45.100 0.016 0.000 0.633 15 G HN 2.145 nan 8.290 nan 0.000 0.506 16 A N -0.128 122.700 122.820 0.014 0.000 5.275 16 A HA -0.239 4.081 4.320 -0.000 0.000 0.375 16 A C 1.959 179.542 177.584 -0.003 0.000 1.552 16 A CA 4.149 56.192 52.037 0.009 0.000 0.785 16 A CB -1.302 17.709 19.000 0.019 0.000 1.536 16 A HN 1.974 nan 8.150 nan 0.000 0.439 17 R N -3.011 117.483 120.500 -0.010 0.000 1.193 17 R HA -0.192 4.148 4.340 -0.000 0.000 0.018 17 R C 0.202 176.492 176.300 -0.015 0.000 0.960 17 R CA 2.007 58.095 56.100 -0.020 0.000 1.987 17 R CB -1.155 29.132 30.300 -0.022 0.000 0.132 17 R HN 0.989 nan 8.270 nan 0.000 0.732 18 R N 0.630 121.124 120.500 -0.010 0.000 2.515 18 R HA 0.609 4.949 4.340 -0.000 0.000 0.291 18 R C -1.290 175.007 176.300 -0.005 0.000 1.046 18 R CA -0.538 55.557 56.100 -0.008 0.000 0.914 18 R CB 2.036 32.331 30.300 -0.008 0.000 1.191 18 R HN 0.153 nan 8.270 nan 0.000 0.435 19 V N 4.489 124.401 119.914 -0.004 0.000 2.841 19 V HA 0.663 4.783 4.120 -0.000 0.000 0.310 19 V C -0.803 175.291 176.094 -0.000 0.000 1.090 19 V CA -0.869 61.430 62.300 -0.002 0.000 0.930 19 V CB 2.367 34.188 31.823 -0.002 0.000 1.014 19 V HN 0.802 nan 8.190 nan 0.000 0.425 20 M N 7.151 126.752 119.600 0.002 0.000 2.393 20 M HA 0.570 5.050 4.480 -0.000 0.000 0.316 20 M C -0.751 175.553 176.300 0.006 0.000 1.087 20 M CA -0.370 54.932 55.300 0.004 0.000 0.937 20 M CB 1.434 34.037 32.600 0.005 0.000 1.668 20 M HN 0.811 nan 8.290 nan 0.000 0.438 21 C N 6.970 126.275 119.300 0.009 0.000 2.576 21 C HA 0.400 4.860 4.460 -0.000 0.000 0.401 21 C C 1.298 176.294 174.990 0.010 0.000 1.314 21 C CA -0.448 58.577 59.018 0.011 0.000 1.855 21 C CB -1.333 26.417 27.740 0.017 0.000 2.537 21 C HN 1.008 nan 8.230 nan 0.000 0.578 22 I N 1.499 122.073 120.570 0.006 0.000 4.057 22 I HA 0.451 4.621 4.170 -0.000 0.000 0.334 22 I C 0.279 176.396 176.117 -0.000 0.000 1.308 22 I CA -0.059 61.243 61.300 0.003 0.000 1.125 22 I CB -0.375 37.625 38.000 0.001 0.000 1.034 22 I HN 0.574 nan 8.210 nan 0.000 0.401 23 K N 1.128 121.529 120.400 0.001 0.000 2.557 23 K HA 0.494 4.814 4.320 -0.000 0.000 0.257 23 K C -1.492 175.109 176.600 0.003 0.000 0.933 23 K CA -0.526 55.759 56.287 -0.003 0.000 0.820 23 K CB 2.737 35.232 32.500 -0.008 0.000 1.330 23 K HN -0.082 nan 8.250 nan 0.000 0.432 24 V N 5.662 125.576 119.914 -0.001 0.000 2.408 24 V HA 0.279 4.399 4.120 -0.000 0.000 0.267 24 V C 0.173 176.269 176.094 0.003 0.000 1.047 24 V CA -0.569 61.735 62.300 0.007 0.000 0.937 24 V CB 0.380 32.203 31.823 0.001 0.000 0.999 24 V HN 0.611 nan 8.190 nan 0.000 0.472 25 L N 4.259 125.490 121.223 0.013 0.000 2.418 25 L HA 0.709 5.049 4.340 -0.000 0.000 0.265 25 L C 1.285 178.166 176.870 0.018 0.000 1.143 25 L CA 0.483 55.331 54.840 0.013 0.000 0.809 25 L CB 0.909 42.981 42.059 0.021 0.000 1.124 25 L HN 0.870 nan 8.230 nan 0.000 0.456 26 G N 0.966 109.774 108.800 0.013 0.000 2.318 26 G HA2 0.079 4.039 3.960 -0.000 0.000 0.172 26 G HA3 0.079 4.039 3.960 -0.000 0.000 0.172 26 G C 0.138 175.047 174.900 0.015 0.000 1.002 26 G CA -0.331 44.780 45.100 0.018 0.000 0.697 26 G HN 1.183 nan 8.290 nan 0.000 0.483 27 G N -0.409 108.396 108.800 0.008 0.000 2.299 27 G HA2 0.552 4.512 3.960 -0.000 0.000 0.312 27 G HA3 0.552 4.512 3.960 -0.000 0.000 0.312 27 G C -0.244 174.662 174.900 0.010 0.000 1.654 27 G CA 0.726 45.834 45.100 0.012 0.000 0.912 27 G HN 1.626 nan 8.290 nan 0.000 0.667 28 S N 2.107 117.812 115.700 0.009 0.000 2.702 28 S HA 0.092 4.562 4.470 -0.000 0.000 0.314 28 S C 1.340 175.982 174.600 0.069 0.000 1.244 28 S CA 1.479 59.674 58.200 -0.007 0.000 1.058 28 S CB -0.176 63.036 63.200 0.019 0.000 0.783 28 S HN 1.321 nan 8.310 nan 0.000 0.503 29 H N 0.521 119.569 119.070 -0.036 0.000 3.642 29 H HA -0.141 4.415 4.556 -0.000 0.000 0.185 29 H C 0.670 175.951 175.328 -0.080 0.000 0.992 29 H CA 1.284 57.301 56.048 -0.052 0.000 1.216 29 H CB -0.953 28.783 29.762 -0.044 0.000 1.055 29 H HN 0.748 nan 8.280 nan 0.000 0.351 30 R N 1.527 122.043 120.500 0.026 0.000 2.537 30 R HA -0.003 4.337 4.340 -0.000 0.000 0.281 30 R C 1.326 177.554 176.300 -0.119 0.000 0.988 30 R CA 0.467 56.546 56.100 -0.035 0.000 1.077 30 R CB 0.381 30.670 30.300 -0.017 0.000 0.932 30 R HN 0.374 nan 8.270 nan 0.000 0.409 31 R N 2.575 122.910 120.500 -0.275 0.000 2.087 31 R HA 0.046 4.386 4.340 -0.000 0.000 0.216 31 R C -0.136 175.832 176.300 -0.553 0.000 1.114 31 R CA 1.001 56.744 56.100 -0.595 0.000 1.002 31 R CB 0.237 29.783 30.300 -1.256 0.000 0.903 31 R HN 0.474 nan 8.270 nan 0.000 0.445 32 Y N -0.822 119.494 120.300 0.026 0.000 2.499 32 Y HA 0.626 5.176 4.550 -0.000 0.000 0.347 32 Y C -0.388 175.524 175.900 0.021 0.000 0.987 32 Y CA -1.649 56.464 58.100 0.021 0.000 1.044 32 Y CB 1.702 40.175 38.460 0.021 0.000 1.245 32 Y HN -0.041 nan 8.280 nan 0.000 0.461 33 A N 0.795 123.722 122.820 0.178 0.000 2.340 33 A HA 0.940 5.260 4.320 -0.000 0.000 0.331 33 A C 0.140 177.779 177.584 0.092 0.000 1.140 33 A CA 0.188 52.290 52.037 0.107 0.000 0.801 33 A CB 1.032 20.071 19.000 0.065 0.000 1.234 33 A HN 1.002 nan 8.150 nan 0.000 0.469 34 G N -0.617 108.223 108.800 0.067 0.000 3.321 34 G HA2 0.503 4.463 3.960 -0.000 0.000 0.169 34 G HA3 0.503 4.463 3.960 -0.000 0.000 0.169 34 G C 0.590 175.508 174.900 0.030 0.000 1.153 34 G CA 0.560 45.687 45.100 0.046 0.000 1.007 34 G HN 1.425 nan 8.290 nan 0.000 0.668 35 V N 0.542 120.481 119.914 0.042 0.000 0.688 35 V HA -0.281 3.839 4.120 -0.000 0.000 0.092 35 V C 1.689 177.790 176.094 0.012 0.000 0.851 35 V CA 2.941 65.267 62.300 0.043 0.000 3.111 35 V CB -1.416 30.437 31.823 0.050 0.000 0.234 35 V HN 2.058 nan 8.190 nan 0.000 0.169 36 G N 0.566 109.372 108.800 0.009 0.000 4.632 36 G HA2 0.472 4.432 3.960 -0.000 0.000 0.244 36 G HA3 0.472 4.432 3.960 -0.000 0.000 0.244 36 G C -0.758 174.141 174.900 -0.002 0.000 1.070 36 G CA -0.105 44.968 45.100 -0.044 0.000 0.791 36 G HN 0.485 nan 8.290 nan 0.000 0.544 37 D N 0.506 120.912 120.400 0.009 0.000 2.387 37 D HA 0.318 4.958 4.640 -0.000 0.000 0.251 37 D C 0.280 176.600 176.300 0.033 0.000 1.141 37 D CA -0.081 53.947 54.000 0.047 0.000 0.987 37 D CB 1.885 42.715 40.800 0.050 0.000 1.116 37 D HN -0.003 nan 8.370 nan 0.000 0.491 38 I N 2.066 122.676 120.570 0.067 0.000 2.315 38 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 38 I C 0.387 176.527 176.117 0.038 0.000 1.006 38 I CA -0.379 60.959 61.300 0.062 0.000 1.265 38 I CB 0.966 39.025 38.000 0.099 0.000 1.387 38 I HN 0.207 nan 8.210 nan 0.000 0.475 39 I N 5.783 126.366 120.570 0.022 0.000 2.646 39 I HA 0.433 4.603 4.170 -0.000 0.000 0.299 39 I C -0.542 175.583 176.117 0.015 0.000 1.036 39 I CA -0.840 60.470 61.300 0.017 0.000 1.074 39 I CB 2.337 40.343 38.000 0.010 0.000 1.258 39 I HN 0.478 nan 8.210 nan 0.000 0.430 40 K N 5.440 125.847 120.400 0.012 0.000 2.098 40 K HA 0.639 4.959 4.320 -0.000 0.000 0.261 40 K C -1.384 175.221 176.600 0.007 0.000 0.987 40 K CA -0.240 56.053 56.287 0.010 0.000 0.916 40 K CB 1.231 33.735 32.500 0.007 0.000 1.039 40 K HN 0.579 nan 8.250 nan 0.000 0.455 41 I N 0.658 121.232 120.570 0.006 0.000 2.913 41 I HA 0.313 4.483 4.170 -0.000 0.000 0.302 41 I C -1.339 174.781 176.117 0.004 0.000 1.246 41 I CA -0.065 61.237 61.300 0.004 0.000 1.010 41 I CB 2.502 40.504 38.000 0.003 0.000 1.259 41 I HN 0.673 nan 8.210 nan 0.000 0.434 42 T N 6.358 120.914 114.554 0.003 0.000 2.824 42 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 42 T C -0.443 174.258 174.700 0.002 0.000 0.993 42 T CA -0.586 61.515 62.100 0.003 0.000 0.967 42 T CB 0.445 69.314 68.868 0.002 0.000 0.960 42 T HN 0.339 nan 8.240 nan 0.000 0.441 43 I N 5.797 126.368 120.570 0.002 0.000 2.517 43 I HA 0.182 4.352 4.170 -0.000 0.000 0.285 43 I C 1.277 177.394 176.117 0.000 0.000 1.106 43 I CA -0.329 60.971 61.300 0.001 0.000 1.402 43 I CB 0.815 38.816 38.000 0.002 0.000 1.399 43 I HN 0.563 nan 8.210 nan 0.000 0.535 44 K N 4.134 124.534 120.400 -0.001 0.000 2.334 44 K HA 0.093 4.413 4.320 -0.000 0.000 0.195 44 K C 1.134 177.732 176.600 -0.002 0.000 1.045 44 K CA 0.462 56.748 56.287 -0.001 0.000 1.004 44 K CB 0.563 33.063 32.500 -0.001 0.000 0.837 44 K HN 0.547 nan 8.250 nan 0.000 0.510 45 E N 0.453 120.651 120.200 -0.003 0.000 2.343 45 E HA 0.275 4.625 4.350 -0.000 0.000 0.223 45 E C -0.164 176.433 176.600 -0.005 0.000 0.977 45 E CA 0.545 56.942 56.400 -0.006 0.000 1.027 45 E CB -0.062 29.633 29.700 -0.008 0.000 1.769 45 E HN 0.070 nan 8.360 nan 0.000 0.531 46 A N 0.345 123.162 122.820 -0.005 0.000 2.436 46 A HA -0.215 4.105 4.320 -0.000 0.000 0.686 46 A C -0.289 177.292 177.584 -0.005 0.000 0.139 46 A CA 0.504 52.539 52.037 -0.003 0.000 0.026 46 A CB -1.090 17.909 19.000 -0.001 0.000 3.974 46 A HN 0.223 nan 8.150 nan 0.000 0.548 47 I N 2.385 122.953 120.570 -0.004 0.000 2.982 47 I HA 0.674 4.844 4.170 -0.000 0.000 0.312 47 I C -1.006 175.109 176.117 -0.003 0.000 1.041 47 I CA -1.763 59.533 61.300 -0.006 0.000 1.053 47 I CB 1.226 39.221 38.000 -0.009 0.000 1.248 47 I HN 0.581 nan 8.210 nan 0.000 0.471 48 P HA -0.039 nan 4.420 nan 0.000 0.202 48 P C 1.459 178.759 177.300 0.001 0.000 1.189 48 P CA 0.710 63.809 63.100 -0.002 0.000 0.921 48 P CB -0.008 31.690 31.700 -0.003 0.000 0.756 49 R N 0.394 120.895 120.500 0.002 0.000 2.256 49 R HA -0.083 4.257 4.340 -0.000 0.000 0.216 49 R C 1.269 177.573 176.300 0.006 0.000 1.080 49 R CA 2.278 58.381 56.100 0.004 0.000 0.848 49 R CB -1.513 28.790 30.300 0.005 0.000 0.794 49 R HN 0.378 nan 8.270 nan 0.000 0.438 50 G N 0.131 108.936 108.800 0.009 0.000 2.740 50 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.250 50 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.250 50 G C 0.246 175.154 174.900 0.012 0.000 1.358 50 G CA 0.493 45.600 45.100 0.012 0.000 0.897 50 G HN 0.495 nan 8.290 nan 0.000 0.567 51 K N -1.274 119.134 120.400 0.014 0.000 2.443 51 K HA 0.379 4.699 4.320 -0.000 0.000 0.200 51 K C 1.329 177.936 176.600 0.011 0.000 1.278 51 K CA 1.418 57.713 56.287 0.014 0.000 0.925 51 K CB 0.213 32.724 32.500 0.018 0.000 1.225 51 K HN 1.438 nan 8.250 nan 0.000 0.514 52 V N -0.086 119.835 119.914 0.011 0.000 3.204 52 V HA 0.681 4.801 4.120 -0.000 0.000 0.316 52 V C -0.926 175.172 176.094 0.007 0.000 1.160 52 V CA -0.800 61.505 62.300 0.009 0.000 1.044 52 V CB 1.971 33.800 31.823 0.010 0.000 1.136 52 V HN 0.218 nan 8.190 nan 0.000 0.455 53 K N -0.056 120.347 120.400 0.005 0.000 2.409 53 K HA 0.564 4.884 4.320 -0.000 0.000 0.252 53 K C -0.852 175.750 176.600 0.002 0.000 1.036 53 K CA -1.100 55.189 56.287 0.003 0.000 0.871 53 K CB 1.536 34.037 32.500 0.003 0.000 1.374 53 K HN 0.553 nan 8.250 nan 0.000 0.459 54 K N 0.036 120.437 120.400 0.001 0.000 2.455 54 K HA -0.045 4.275 4.320 -0.000 0.000 0.269 54 K C 0.878 177.478 176.600 0.001 0.000 0.972 54 K CA 1.942 58.229 56.287 0.001 0.000 0.938 54 K CB 0.096 32.596 32.500 -0.000 0.000 0.931 54 K HN 0.937 nan 8.250 nan 0.000 0.507 55 G N 2.095 110.896 108.800 0.001 0.000 2.196 55 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.268 55 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.268 55 G C -0.128 174.773 174.900 0.002 0.000 0.975 55 G CA 0.622 45.723 45.100 0.001 0.000 0.648 55 G HN 0.666 nan 8.290 nan 0.000 0.538 56 D N -0.334 120.068 120.400 0.003 0.000 2.372 56 D HA 0.476 5.116 4.640 -0.000 0.000 0.243 56 D C 0.318 176.620 176.300 0.004 0.000 1.121 56 D CA -0.038 53.964 54.000 0.003 0.000 0.898 56 D CB 1.767 42.570 40.800 0.005 0.000 1.202 56 D HN 0.070 nan 8.370 nan 0.000 0.428 57 V N 3.855 123.772 119.914 0.004 0.000 2.417 57 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 57 V C 0.440 176.537 176.094 0.006 0.000 1.024 57 V CA -0.195 62.107 62.300 0.004 0.000 0.861 57 V CB 0.849 32.674 31.823 0.003 0.000 0.985 57 V HN 0.460 nan 8.190 nan 0.000 0.436 58 L N 3.167 124.394 121.223 0.007 0.000 2.690 58 L HA 0.717 5.057 4.340 -0.000 0.000 0.252 58 L C -1.070 175.808 176.870 0.013 0.000 0.939 58 L CA -1.228 53.618 54.840 0.010 0.000 1.151 58 L CB 1.509 43.576 42.059 0.012 0.000 1.606 58 L HN 0.263 nan 8.230 nan 0.000 0.370 59 K N -0.042 120.368 120.400 0.017 0.000 2.395 59 K HA 0.911 5.231 4.320 -0.000 0.000 0.247 59 K C -1.324 175.286 176.600 0.017 0.000 0.973 59 K CA -0.514 55.786 56.287 0.022 0.000 0.828 59 K CB 2.441 34.962 32.500 0.035 0.000 1.272 59 K HN 0.784 nan 8.250 nan 0.000 0.439 60 A N 0.730 123.555 122.820 0.008 0.000 2.594 60 A HA 0.491 4.811 4.320 -0.000 0.000 0.295 60 A C -1.292 176.260 177.584 -0.052 0.000 1.071 60 A CA -0.731 51.294 52.037 -0.020 0.000 0.685 60 A CB 1.294 20.277 19.000 -0.029 0.000 1.285 60 A HN 0.322 nan 8.150 nan 0.000 0.405 61 V N 1.784 121.610 119.914 -0.147 0.000 2.432 61 V HA 0.288 4.408 4.120 -0.000 0.000 0.271 61 V C 0.544 176.510 176.094 -0.214 0.000 1.046 61 V CA -0.548 61.583 62.300 -0.282 0.000 0.945 61 V CB 0.985 32.352 31.823 -0.760 0.000 0.992 61 V HN 0.613 nan 8.190 nan 0.000 0.471 62 V N 5.523 125.353 119.914 -0.141 0.000 2.655 62 V HA 0.074 4.194 4.120 -0.000 0.000 0.300 62 V C 0.886 176.884 176.094 -0.159 0.000 1.044 62 V CA 0.539 62.772 62.300 -0.112 0.000 1.095 62 V CB 1.345 33.136 31.823 -0.053 0.000 0.952 62 V HN 0.735 nan 8.190 nan 0.000 0.485 63 V N 4.843 124.655 119.914 -0.171 0.000 3.431 63 V HA 0.302 4.422 4.120 -0.000 0.000 0.255 63 V C 0.601 176.519 176.094 -0.292 0.000 1.403 63 V CA 0.444 62.614 62.300 -0.217 0.000 1.101 63 V CB 0.605 32.291 31.823 -0.228 0.000 0.891 63 V HN 0.858 nan 8.190 nan 0.000 0.446 64 R N -0.114 120.209 120.500 -0.296 0.000 2.698 64 R HA 0.656 4.996 4.340 -0.000 0.000 0.275 64 R C -0.911 175.325 176.300 -0.106 0.000 1.001 64 R CA -0.039 55.808 56.100 -0.423 0.000 0.896 64 R CB 2.353 32.206 30.300 -0.745 0.000 1.218 64 R HN 0.319 nan 8.270 nan 0.000 0.462 65 T N -1.958 112.652 114.554 0.093 0.000 2.816 65 T HA 0.269 4.619 4.350 -0.000 0.000 0.299 65 T C 0.161 174.972 174.700 0.185 0.000 1.230 65 T CA -0.963 61.201 62.100 0.106 0.000 1.007 65 T CB 2.049 70.962 68.868 0.076 0.000 1.289 65 T HN 0.491 nan 8.240 nan 0.000 0.508 66 K N 0.233 120.693 120.400 0.100 0.000 2.314 66 K HA 0.299 4.619 4.320 -0.000 0.000 0.198 66 K C 1.799 178.419 176.600 0.034 0.000 1.045 66 K CA 0.722 57.053 56.287 0.075 0.000 0.988 66 K CB -0.166 32.359 32.500 0.042 0.000 0.783 66 K HN 0.370 nan 8.250 nan 0.000 0.484 67 K N 0.327 120.741 120.400 0.024 0.000 2.217 67 K HA 0.077 4.397 4.320 -0.000 0.000 0.202 67 K C 0.890 177.493 176.600 0.004 0.000 1.051 67 K CA 1.057 57.340 56.287 -0.007 0.000 0.952 67 K CB -0.498 31.983 32.500 -0.031 0.000 0.736 67 K HN 0.409 nan 8.250 nan 0.000 0.453 68 G N -0.431 108.396 108.800 0.046 0.000 2.496 68 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.243 68 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.243 68 G C -0.655 174.279 174.900 0.056 0.000 1.176 68 G CA -0.180 44.946 45.100 0.044 0.000 0.940 68 G HN 0.440 nan 8.290 nan 0.000 0.573 69 V N -0.211 119.717 119.914 0.023 0.000 3.216 69 V HA 0.773 4.893 4.120 -0.000 0.000 0.273 69 V C 0.173 176.272 176.094 0.008 0.000 1.664 69 V CA 0.472 62.792 62.300 0.033 0.000 1.021 69 V CB 1.897 33.764 31.823 0.073 0.000 1.250 69 V HN 1.221 nan 8.190 nan 0.000 0.463 70 R N 1.257 121.764 120.500 0.013 0.000 3.718 70 R HA 0.390 4.730 4.340 -0.000 0.000 0.136 70 R C 1.115 177.420 176.300 0.008 0.000 0.698 70 R CA 0.347 56.449 56.100 0.003 0.000 1.110 70 R CB 0.041 30.342 30.300 0.003 0.000 1.594 70 R HN 0.794 nan 8.270 nan 0.000 0.490 71 R N -0.441 120.069 120.500 0.016 0.000 2.632 71 R HA -0.180 4.160 4.340 -0.000 0.000 0.149 71 R C -1.864 174.444 176.300 0.013 0.000 0.895 71 R CA 2.090 58.200 56.100 0.018 0.000 1.623 71 R CB -2.896 27.417 30.300 0.021 0.000 0.572 71 R HN 0.385 nan 8.270 nan 0.000 0.671 72 P HA 0.362 nan 4.420 nan 0.000 0.310 72 P C -0.377 176.925 177.300 0.003 0.000 1.259 72 P CA 0.352 63.456 63.100 0.007 0.000 0.928 72 P CB 1.232 32.937 31.700 0.008 0.000 1.372 73 D N -0.999 119.403 120.400 0.002 0.000 2.550 73 D HA -0.310 4.330 4.640 -0.000 0.000 0.169 73 D C 0.902 177.200 176.300 -0.003 0.000 1.466 73 D CA 3.270 57.269 54.000 -0.000 0.000 1.315 73 D CB -1.613 39.187 40.800 -0.001 0.000 1.201 73 D HN 0.947 nan 8.370 nan 0.000 0.420 74 G N -1.001 107.797 108.800 -0.004 0.000 2.428 74 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.199 74 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.199 74 G C 0.353 175.247 174.900 -0.011 0.000 1.005 74 G CA 0.782 45.878 45.100 -0.006 0.000 0.671 74 G HN 0.834 nan 8.290 nan 0.000 0.485 75 S N -0.386 115.307 115.700 -0.013 0.000 2.563 75 S HA 0.459 4.929 4.470 -0.000 0.000 0.269 75 S C 0.196 174.780 174.600 -0.026 0.000 1.364 75 S CA 0.676 58.864 58.200 -0.020 0.000 1.010 75 S CB 1.693 64.881 63.200 -0.020 0.000 0.877 75 S HN 1.014 nan 8.310 nan 0.000 0.549 76 V N 1.843 121.732 119.914 -0.040 0.000 2.808 76 V HA 0.445 4.565 4.120 -0.000 0.000 0.308 76 V C -1.190 174.848 176.094 -0.093 0.000 1.099 76 V CA -0.697 61.570 62.300 -0.054 0.000 0.920 76 V CB 1.847 33.639 31.823 -0.051 0.000 1.014 76 V HN 0.620 nan 8.190 nan 0.000 0.425 77 I N 4.434 124.929 120.570 -0.125 0.000 2.362 77 I HA 0.575 4.745 4.170 -0.000 0.000 0.289 77 I C 0.187 176.107 176.117 -0.328 0.000 0.994 77 I CA -0.434 60.711 61.300 -0.258 0.000 1.158 77 I CB 1.557 39.367 38.000 -0.317 0.000 1.315 77 I HN 0.463 nan 8.210 nan 0.000 0.451 78 R N 5.498 125.782 120.500 -0.361 0.000 2.514 78 R HA 0.672 5.012 4.340 -0.000 0.000 0.301 78 R C -1.173 174.863 176.300 -0.441 0.000 0.962 78 R CA -0.651 55.280 56.100 -0.281 0.000 0.882 78 R CB 1.570 31.794 30.300 -0.127 0.000 1.143 78 R HN 0.274 nan 8.270 nan 0.000 0.452 79 F N 0.273 120.218 119.950 -0.009 0.000 2.403 79 F HA 0.174 4.701 4.527 -0.000 0.000 0.326 79 F C 1.350 177.145 175.800 -0.007 0.000 1.081 79 F CA -0.610 57.387 58.000 -0.006 0.000 1.041 79 F CB 0.959 39.956 39.000 -0.006 0.000 1.234 79 F HN 0.451 nan 8.300 nan 0.000 0.503 80 D N 0.425 120.933 120.400 0.181 0.000 2.363 80 D HA 0.211 4.851 4.640 -0.000 0.000 0.226 80 D C 0.572 176.919 176.300 0.079 0.000 1.020 80 D CA 0.592 54.647 54.000 0.092 0.000 0.892 80 D CB 0.104 40.945 40.800 0.067 0.000 0.900 80 D HN 0.641 nan 8.370 nan 0.000 0.531 81 G N -0.868 107.993 108.800 0.103 0.000 2.606 81 G HA2 0.309 4.269 3.960 -0.000 0.000 0.300 81 G HA3 0.309 4.269 3.960 -0.000 0.000 0.300 81 G C -1.335 173.592 174.900 0.045 0.000 1.360 81 G CA -0.801 44.333 45.100 0.057 0.000 0.783 81 G HN -0.133 nan 8.290 nan 0.000 0.484 82 N N 0.114 118.823 118.700 0.015 0.000 2.362 82 N HA 0.736 5.476 4.740 -0.000 0.000 0.298 82 N C -0.599 174.894 175.510 -0.029 0.000 1.048 82 N CA -0.092 52.956 53.050 -0.004 0.000 0.858 82 N CB 2.028 40.517 38.487 0.003 0.000 1.218 82 N HN 0.972 nan 8.380 nan 0.000 0.488 83 A N 0.573 123.357 122.820 -0.061 0.000 2.488 83 A HA 0.629 4.949 4.320 -0.000 0.000 0.295 83 A C -0.299 177.231 177.584 -0.090 0.000 1.045 83 A CA -0.759 51.236 52.037 -0.070 0.000 0.703 83 A CB 0.219 19.169 19.000 -0.083 0.000 1.271 83 A HN 0.812 nan 8.150 nan 0.000 0.400 84 C N -0.020 119.239 119.300 -0.069 0.000 2.967 84 C HA 0.962 5.422 4.460 -0.000 0.000 0.372 84 C C -0.380 174.566 174.990 -0.074 0.000 1.455 84 C CA -0.894 58.072 59.018 -0.087 0.000 1.638 84 C CB 0.938 28.637 27.740 -0.068 0.000 2.096 84 C HN 0.840 nan 8.230 nan 0.000 0.466 85 V N 2.203 122.062 119.914 -0.093 0.000 2.409 85 V HA 0.348 4.468 4.120 -0.000 0.000 0.290 85 V C -0.041 176.025 176.094 -0.046 0.000 1.017 85 V CA -0.279 61.981 62.300 -0.067 0.000 0.841 85 V CB 1.113 32.875 31.823 -0.102 0.000 1.003 85 V HN 0.799 nan 8.190 nan 0.000 0.426 86 L N 5.351 126.565 121.223 -0.015 0.000 2.514 86 L HA 0.281 4.621 4.340 -0.000 0.000 0.280 86 L C -0.281 176.596 176.870 0.011 0.000 1.223 86 L CA 0.406 55.245 54.840 -0.001 0.000 0.864 86 L CB 0.093 42.157 42.059 0.008 0.000 1.118 86 L HN 0.444 nan 8.230 nan 0.000 0.494 87 L N 2.491 123.728 121.223 0.024 0.000 2.342 87 L HA 0.350 4.690 4.340 -0.000 0.000 0.271 87 L C 0.182 177.076 176.870 0.040 0.000 1.008 87 L CA -0.685 54.185 54.840 0.049 0.000 0.818 87 L CB 2.149 44.256 42.059 0.081 0.000 1.296 87 L HN 0.588 nan 8.230 nan 0.000 0.427 88 N N 1.163 119.887 118.700 0.040 0.000 2.395 88 N HA -0.113 4.627 4.740 -0.000 0.000 0.246 88 N C 0.895 176.422 175.510 0.028 0.000 1.246 88 N CA 0.339 53.406 53.050 0.028 0.000 0.879 88 N CB 0.560 39.062 38.487 0.024 0.000 1.098 88 N HN 0.637 nan 8.380 nan 0.000 0.444 89 N N 1.944 120.656 118.700 0.020 0.000 2.188 89 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 89 N C 0.270 175.790 175.510 0.017 0.000 1.018 89 N CA 0.869 53.930 53.050 0.018 0.000 0.858 89 N CB 0.087 38.582 38.487 0.013 0.000 0.989 89 N HN 0.585 nan 8.380 nan 0.000 0.426 90 N N -0.454 118.254 118.700 0.014 0.000 2.322 90 N HA 0.019 4.759 4.740 -0.000 0.000 0.181 90 N C 0.244 175.760 175.510 0.009 0.000 1.088 90 N CA 0.377 53.433 53.050 0.010 0.000 0.885 90 N CB 0.618 39.109 38.487 0.006 0.000 1.013 90 N HN 0.182 nan 8.380 nan 0.000 0.472 91 S N 0.201 115.908 115.700 0.013 0.000 2.741 91 S HA 0.257 4.727 4.470 -0.000 0.000 0.247 91 S C 0.400 175.010 174.600 0.016 0.000 1.050 91 S CA -0.496 57.709 58.200 0.008 0.000 1.025 91 S CB 1.111 64.314 63.200 0.005 0.000 0.897 91 S HN -0.083 nan 8.310 nan 0.000 0.508 92 E N 1.168 121.387 120.200 0.032 0.000 3.538 92 E HA -0.307 4.043 4.350 -0.000 0.000 0.425 92 E C 0.071 176.714 176.600 0.072 0.000 1.612 92 E CA 1.760 58.202 56.400 0.070 0.000 1.581 92 E CB -1.273 28.478 29.700 0.084 0.000 1.518 92 E HN 0.629 nan 8.360 nan 0.000 0.424 93 Q N 0.207 120.066 119.800 0.098 0.000 2.915 93 Q HA -0.096 4.244 4.340 -0.000 0.000 0.119 93 Q C -2.559 173.486 176.000 0.075 0.000 1.545 93 Q CA 1.043 56.892 55.803 0.076 0.000 0.443 93 Q CB -0.533 28.223 28.738 0.030 0.000 0.637 93 Q HN 0.294 nan 8.270 nan 0.000 0.319 94 P HA -0.017 nan 4.420 nan 0.000 0.266 94 P C 0.745 178.065 177.300 0.032 0.000 1.215 94 P CA 0.061 63.195 63.100 0.056 0.000 0.763 94 P CB 0.436 32.166 31.700 0.050 0.000 0.806 95 I N 3.614 124.199 120.570 0.026 0.000 2.252 95 I HA 0.040 4.210 4.170 -0.000 0.000 0.245 95 I C 1.145 177.271 176.117 0.016 0.000 1.102 95 I CA 0.887 62.199 61.300 0.020 0.000 1.385 95 I CB -1.306 36.706 38.000 0.019 0.000 1.064 95 I HN 0.296 nan 8.210 nan 0.000 0.414 96 G N -0.196 108.613 108.800 0.015 0.000 2.750 96 G HA2 0.267 4.227 3.960 -0.000 0.000 0.250 96 G HA3 0.267 4.227 3.960 -0.000 0.000 0.250 96 G C 0.702 175.600 174.900 -0.003 0.000 1.230 96 G CA 0.608 45.715 45.100 0.012 0.000 0.883 96 G HN 0.604 nan 8.290 nan 0.000 0.573 97 T N -3.516 111.030 114.554 -0.014 0.000 3.041 97 T HA 0.338 4.688 4.350 -0.000 0.000 0.276 97 T C 0.647 175.305 174.700 -0.070 0.000 0.948 97 T CA -0.258 61.825 62.100 -0.028 0.000 0.885 97 T CB 0.427 69.288 68.868 -0.011 0.000 1.175 97 T HN 0.411 nan 8.240 nan 0.000 0.529 98 R N 0.745 121.173 120.500 -0.121 0.000 2.771 98 R HA 0.668 5.008 4.340 -0.000 0.000 0.274 98 R C -1.401 174.605 176.300 -0.490 0.000 0.987 98 R CA -0.831 55.102 56.100 -0.277 0.000 0.908 98 R CB 1.661 31.795 30.300 -0.277 0.000 1.213 98 R HN 0.183 nan 8.270 nan 0.000 0.468 99 I N 1.923 122.127 120.570 -0.610 0.000 2.740 99 I HA 0.541 4.711 4.170 -0.000 0.000 0.303 99 I C -0.297 175.326 176.117 -0.823 0.000 1.044 99 I CA -1.138 59.816 61.300 -0.577 0.000 1.064 99 I CB 1.243 39.088 38.000 -0.258 0.000 1.249 99 I HN 0.444 nan 8.210 nan 0.000 0.433 100 F N 1.153 121.080 119.950 -0.039 0.000 2.577 100 F HA 0.738 5.265 4.527 -0.000 0.000 0.318 100 F C 0.837 176.608 175.800 -0.048 0.000 1.065 100 F CA -0.363 57.616 58.000 -0.035 0.000 0.929 100 F CB 1.909 40.891 39.000 -0.030 0.000 1.237 100 F HN 0.741 nan 8.300 nan 0.000 0.468 101 G N 1.860 110.762 108.800 0.169 0.000 2.796 101 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.226 101 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.226 101 G C -3.184 171.729 174.900 0.022 0.000 1.381 101 G CA -1.177 43.966 45.100 0.072 0.000 0.867 101 G HN 0.515 nan 8.290 nan 0.000 0.552 102 P HA 0.629 nan 4.420 nan 0.000 0.282 102 P C 0.176 177.421 177.300 -0.092 0.000 1.259 102 P CA 0.114 63.226 63.100 0.021 0.000 0.826 102 P CB 1.705 33.495 31.700 0.150 0.000 1.064 103 V N -1.899 117.984 119.914 -0.051 0.000 3.145 103 V HA 0.880 5.000 4.120 -0.000 0.000 0.311 103 V C -0.315 175.795 176.094 0.027 0.000 1.238 103 V CA -0.862 61.378 62.300 -0.100 0.000 1.066 103 V CB 1.184 32.948 31.823 -0.099 0.000 1.144 103 V HN 0.708 nan 8.190 nan 0.000 0.465 104 T N -0.846 113.728 114.554 0.032 0.000 2.856 104 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 104 T C 0.994 175.732 174.700 0.064 0.000 1.008 104 T CA -0.300 61.861 62.100 0.101 0.000 0.997 104 T CB 1.750 70.709 68.868 0.152 0.000 0.992 104 T HN 1.118 nan 8.240 nan 0.000 0.454 105 R N 1.608 122.147 120.500 0.065 0.000 2.185 105 R HA -0.224 4.116 4.340 -0.000 0.000 0.247 105 R C 0.845 177.179 176.300 0.057 0.000 1.159 105 R CA 1.727 57.858 56.100 0.053 0.000 0.988 105 R CB -1.025 29.302 30.300 0.046 0.000 0.871 105 R HN 0.712 nan 8.270 nan 0.000 0.458 106 E N 0.917 121.154 120.200 0.062 0.000 2.284 106 E HA -0.142 4.208 4.350 -0.000 0.000 0.200 106 E C 1.648 178.294 176.600 0.077 0.000 1.008 106 E CA 0.953 57.391 56.400 0.064 0.000 0.829 106 E CB -0.250 29.488 29.700 0.065 0.000 0.744 106 E HN 0.213 nan 8.360 nan 0.000 0.491 107 L N -0.023 121.244 121.223 0.075 0.000 2.418 107 L HA 0.062 4.402 4.340 -0.000 0.000 0.218 107 L C 1.031 178.004 176.870 0.170 0.000 1.125 107 L CA 0.659 55.566 54.840 0.111 0.000 0.835 107 L CB -0.113 41.968 42.059 0.038 0.000 0.953 107 L HN -0.158 nan 8.230 nan 0.000 0.454 108 R N -0.087 120.476 120.500 0.106 0.000 4.750 108 R HA -0.000 4.340 4.340 -0.000 0.000 0.163 108 R C 0.278 176.622 176.300 0.072 0.000 2.099 108 R CA 0.103 56.253 56.100 0.083 0.000 1.621 108 R CB -0.758 29.573 30.300 0.052 0.000 1.341 108 R HN 0.283 nan 8.270 nan 0.000 0.819 109 S N -0.333 115.427 115.700 0.100 0.000 2.646 109 S HA 0.132 4.602 4.470 -0.000 0.000 0.273 109 S C 0.885 175.446 174.600 -0.066 0.000 1.168 109 S CA -0.950 57.251 58.200 0.002 0.000 1.013 109 S CB 0.925 64.095 63.200 -0.050 0.000 1.098 109 S HN 0.379 nan 8.310 nan 0.000 0.544 110 E N 1.421 121.540 120.200 -0.136 0.000 2.072 110 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 110 E C 1.739 178.222 176.600 -0.194 0.000 0.982 110 E CA 0.895 57.218 56.400 -0.129 0.000 0.803 110 E CB -0.147 29.483 29.700 -0.118 0.000 0.755 110 E HN 0.608 nan 8.360 nan 0.000 0.453 111 K N -0.445 119.711 120.400 -0.407 0.000 2.487 111 K HA 0.052 4.372 4.320 -0.000 0.000 0.192 111 K C 1.035 177.351 176.600 -0.473 0.000 1.027 111 K CA 0.470 56.439 56.287 -0.530 0.000 1.054 111 K CB 0.011 32.044 32.500 -0.777 0.000 0.824 111 K HN 0.113 nan 8.250 nan 0.000 0.510 112 F N -0.051 119.893 119.950 -0.010 0.000 2.724 112 F HA 0.226 4.753 4.527 -0.000 0.000 0.310 112 F C 1.739 177.529 175.800 -0.016 0.000 1.107 112 F CA -0.965 57.026 58.000 -0.014 0.000 1.218 112 F CB 0.403 39.396 39.000 -0.013 0.000 1.042 112 F HN -0.144 nan 8.300 nan 0.000 0.540 113 M N 1.427 121.089 119.600 0.102 0.000 2.073 113 M HA -0.222 4.258 4.480 -0.000 0.000 0.258 113 M C 2.321 178.653 176.300 0.054 0.000 1.070 113 M CA 1.960 57.295 55.300 0.059 0.000 1.103 113 M CB -0.301 32.311 32.600 0.019 0.000 1.321 113 M HN -0.059 nan 8.290 nan 0.000 0.405 114 K N 0.089 120.520 120.400 0.053 0.000 2.107 114 K HA -0.188 4.132 4.320 -0.000 0.000 0.211 114 K C 1.640 178.254 176.600 0.024 0.000 1.049 114 K CA 2.156 58.463 56.287 0.033 0.000 0.927 114 K CB -0.683 31.840 32.500 0.039 0.000 0.714 114 K HN 0.554 nan 8.250 nan 0.000 0.452 115 I N 0.343 120.945 120.570 0.053 0.000 2.179 115 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 115 I C 1.942 178.054 176.117 -0.009 0.000 1.088 115 I CA 1.213 62.517 61.300 0.006 0.000 1.357 115 I CB -0.525 37.473 38.000 -0.005 0.000 1.051 115 I HN 0.192 nan 8.210 nan 0.000 0.409 116 I N -1.213 119.369 120.570 0.020 0.000 2.394 116 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 116 I C 2.364 178.480 176.117 -0.003 0.000 1.136 116 I CA 1.340 62.647 61.300 0.010 0.000 1.425 116 I CB -1.131 36.886 38.000 0.028 0.000 1.079 116 I HN -0.054 nan 8.210 nan 0.000 0.425 117 S N 0.879 116.577 115.700 -0.003 0.000 2.357 117 S HA 0.134 4.604 4.470 -0.000 0.000 0.221 117 S C 1.114 175.698 174.600 -0.028 0.000 1.031 117 S CA 0.501 58.695 58.200 -0.011 0.000 0.982 117 S CB -0.396 62.799 63.200 -0.007 0.000 0.853 117 S HN 0.215 nan 8.310 nan 0.000 0.458 118 L N 1.046 122.243 121.223 -0.044 0.000 2.420 118 L HA 0.465 4.805 4.340 -0.000 0.000 0.198 118 L C 0.728 177.549 176.870 -0.080 0.000 1.165 118 L CA 0.417 55.210 54.840 -0.078 0.000 0.863 118 L CB -1.260 40.733 42.059 -0.111 0.000 1.371 118 L HN 0.397 nan 8.230 nan 0.000 0.536 119 A N -0.987 121.761 122.820 -0.120 0.000 2.429 119 A HA -0.038 4.282 4.320 -0.000 0.000 0.684 119 A C -1.592 175.963 177.584 -0.049 0.000 0.143 119 A CA -0.068 51.911 52.037 -0.097 0.000 0.046 119 A CB -1.805 17.148 19.000 -0.079 0.000 3.961 119 A HN 0.621 nan 8.150 nan 0.000 0.546 120 P HA -0.014 nan 4.420 nan 0.000 0.221 120 P C 0.512 177.819 177.300 0.011 0.000 1.150 120 P CA 1.607 64.706 63.100 -0.001 0.000 0.800 120 P CB 0.357 32.069 31.700 0.019 0.000 0.787 121 E N -1.463 118.747 120.200 0.016 0.000 2.433 121 E HA 0.364 4.714 4.350 -0.000 0.000 0.278 121 E C -0.616 176.009 176.600 0.042 0.000 0.976 121 E CA -0.950 55.470 56.400 0.033 0.000 0.793 121 E CB 2.613 32.343 29.700 0.051 0.000 1.311 121 E HN -0.332 nan 8.360 nan 0.000 0.460 122 V N 0.000 119.944 119.914 0.050 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.334 62.300 0.057 0.000 1.235 122 V CB 0.000 31.881 31.823 0.096 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556