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 2ji3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPERLQVYKC EVCGNIVEVL NGGIGELVCC NQDMKLMSEN TVDAAKEKHV DATA SEQUENCE PVIEKIDGGY KVKVGAVAHP MEEKHYIQWI ELLADDKCYT QFLKPGQAPE DATA SEQUENCE AVFLIEAAKV VARAYCNIHG HWKAEN 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 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 P HA 0.367 nan 4.420 nan 0.000 0.257 2 P C -0.932 176.404 177.300 0.060 0.000 1.162 2 P CA 0.647 63.767 63.100 0.033 0.000 0.762 2 P CB 0.020 31.661 31.700 -0.098 0.000 0.753 3 E N 1.852 122.118 120.200 0.111 0.000 2.238 3 E HA 0.287 4.637 4.350 0.000 0.000 0.267 3 E C -0.151 176.496 176.600 0.079 0.000 0.887 3 E CA -1.227 55.218 56.400 0.074 0.000 0.769 3 E CB 1.881 31.621 29.700 0.065 0.000 1.187 3 E HN 0.316 nan 8.360 nan 0.000 0.416 4 R N 2.907 123.437 120.500 0.049 0.000 2.566 4 R HA -0.094 4.246 4.340 0.000 0.000 0.273 4 R C 0.303 176.633 176.300 0.051 0.000 0.981 4 R CA 0.944 57.070 56.100 0.043 0.000 1.091 4 R CB 0.003 30.318 30.300 0.025 0.000 0.924 4 R HN 0.811 nan 8.270 nan 0.000 0.411 5 L N -0.197 121.060 121.223 0.056 0.000 4.110 5 L HA -0.301 4.040 4.340 0.000 0.000 0.404 5 L C -0.013 176.915 176.870 0.096 0.000 0.763 5 L CA 0.906 55.783 54.840 0.062 0.000 2.413 5 L CB -1.253 40.833 42.059 0.044 0.000 1.244 5 L HN 0.768 nan 8.230 nan 0.000 0.614 6 Q N 0.944 120.813 119.800 0.115 0.000 2.364 6 Q HA 0.409 4.749 4.340 0.000 0.000 0.267 6 Q C -0.165 175.908 176.000 0.121 0.000 0.999 6 Q CA -0.028 55.841 55.803 0.111 0.000 0.886 6 Q CB 1.959 30.803 28.738 0.177 0.000 1.243 6 Q HN 0.074 nan 8.270 nan 0.000 0.415 7 V N 3.461 123.381 119.914 0.010 0.000 2.417 7 V HA 0.312 4.432 4.120 0.000 0.000 0.291 7 V C -1.082 174.919 176.094 -0.155 0.000 1.024 7 V CA -0.604 61.686 62.300 -0.016 0.000 0.861 7 V CB 0.491 32.248 31.823 -0.109 0.000 0.985 7 V HN 0.589 nan 8.190 nan 0.000 0.436 8 Y N 3.374 123.667 120.300 -0.012 0.000 2.429 8 Y HA 0.638 5.188 4.550 0.000 0.000 0.342 8 Y C 0.156 176.051 175.900 -0.009 0.000 1.004 8 Y CA -0.727 57.373 58.100 0.000 0.000 1.075 8 Y CB 1.968 40.428 38.460 -0.001 0.000 1.214 8 Y HN 0.494 nan 8.280 nan 0.000 0.455 9 K N 1.888 122.374 120.400 0.142 0.000 2.371 9 K HA 0.591 4.911 4.320 0.000 0.000 0.251 9 K C -1.570 175.090 176.600 0.101 0.000 0.934 9 K CA -0.712 55.634 56.287 0.098 0.000 0.798 9 K CB 1.681 34.232 32.500 0.086 0.000 1.204 9 K HN 0.824 nan 8.250 nan 0.000 0.427 10 C N 4.625 123.971 119.300 0.077 0.000 2.281 10 C HA 0.282 4.742 4.460 0.000 0.000 0.336 10 C C 0.968 175.993 174.990 0.058 0.000 1.217 10 C CA -0.250 58.806 59.018 0.063 0.000 1.730 10 C CB -0.676 27.091 27.740 0.046 0.000 2.338 10 C HN 1.014 nan 8.230 nan 0.000 0.521 11 E N 2.825 123.058 120.200 0.055 0.000 2.472 11 E HA -0.093 4.257 4.350 0.000 0.000 0.200 11 E C 1.545 178.168 176.600 0.040 0.000 1.046 11 E CA 0.686 57.115 56.400 0.048 0.000 0.871 11 E CB 0.320 30.044 29.700 0.041 0.000 0.806 11 E HN 0.799 nan 8.360 nan 0.000 0.533 12 V N 0.387 120.323 119.914 0.036 0.000 2.403 12 V HA -0.166 3.955 4.120 0.000 0.000 0.239 12 V C 2.380 178.493 176.094 0.031 0.000 1.041 12 V CA 1.582 63.900 62.300 0.030 0.000 1.051 12 V CB 0.015 31.853 31.823 0.025 0.000 0.704 12 V HN 0.582 nan 8.190 nan 0.000 0.472 13 C N -0.286 119.034 119.300 0.032 0.000 2.735 13 C HA 0.631 5.091 4.460 0.000 0.000 0.271 13 C C 1.931 176.946 174.990 0.041 0.000 1.281 13 C CA 0.093 59.131 59.018 0.032 0.000 1.719 13 C CB -0.102 27.654 27.740 0.026 0.000 2.024 13 C HN 0.950 nan 8.230 nan 0.000 0.566 14 G N 1.243 110.073 108.800 0.049 0.000 2.176 14 G HA2 -0.199 3.761 3.960 0.000 0.000 0.232 14 G HA3 -0.199 3.761 3.960 0.000 0.000 0.232 14 G C -0.326 174.609 174.900 0.059 0.000 0.986 14 G CA 0.078 45.216 45.100 0.063 0.000 0.643 14 G HN 0.549 nan 8.290 nan 0.000 0.522 15 N N 0.443 119.170 118.700 0.044 0.000 2.458 15 N HA 0.429 5.169 4.740 0.000 0.000 0.258 15 N C 0.239 175.771 175.510 0.036 0.000 1.219 15 N CA 0.668 53.737 53.050 0.032 0.000 0.902 15 N CB 0.491 38.991 38.487 0.021 0.000 1.076 15 N HN 0.452 nan 8.380 nan 0.000 0.455 16 I N 1.587 122.168 120.570 0.018 0.000 2.534 16 I HA 0.304 4.474 4.170 0.000 0.000 0.288 16 I C -0.176 175.920 176.117 -0.034 0.000 1.077 16 I CA -0.994 60.305 61.300 -0.000 0.000 1.051 16 I CB 1.869 39.857 38.000 -0.021 0.000 1.234 16 I HN 0.144 nan 8.210 nan 0.000 0.425 17 V N 1.786 121.694 119.914 -0.009 0.000 3.102 17 V HA 0.682 4.802 4.120 0.000 0.000 0.312 17 V C -0.888 175.203 176.094 -0.006 0.000 1.135 17 V CA -0.642 61.643 62.300 -0.025 0.000 1.022 17 V CB 2.136 33.957 31.823 -0.002 0.000 1.056 17 V HN 0.862 nan 8.190 nan 0.000 0.436 18 E N 1.047 121.228 120.200 -0.032 0.000 2.222 18 E HA 0.641 4.991 4.350 0.000 0.000 0.267 18 E C -1.489 175.127 176.600 0.027 0.000 0.884 18 E CA -0.861 55.535 56.400 -0.005 0.000 0.764 18 E CB 2.379 32.031 29.700 -0.079 0.000 1.169 18 E HN 0.726 nan 8.360 nan 0.000 0.413 19 V N 6.289 126.247 119.914 0.074 0.000 2.488 19 V HA 0.062 4.182 4.120 0.000 0.000 0.277 19 V C 1.038 177.148 176.094 0.027 0.000 1.046 19 V CA 0.200 62.531 62.300 0.052 0.000 0.986 19 V CB 0.947 32.823 31.823 0.088 0.000 0.989 19 V HN 0.815 nan 8.190 nan 0.000 0.475 20 L N 3.350 124.578 121.223 0.008 0.000 2.357 20 L HA 0.304 4.644 4.340 0.000 0.000 0.211 20 L C 0.733 177.607 176.870 0.005 0.000 1.075 20 L CA 0.526 55.369 54.840 0.005 0.000 0.830 20 L CB 0.184 42.241 42.059 -0.003 0.000 0.996 20 L HN 0.704 nan 8.230 nan 0.000 0.467 21 N N -0.445 118.255 118.700 -0.000 0.000 2.454 21 N HA 0.391 5.131 4.740 0.000 0.000 0.291 21 N C -0.204 175.302 175.510 -0.006 0.000 1.079 21 N CA -0.234 52.815 53.050 -0.002 0.000 0.893 21 N CB 1.638 40.121 38.487 -0.007 0.000 1.512 21 N HN 0.051 nan 8.380 nan 0.000 0.497 22 G N 0.776 109.577 108.800 0.001 0.000 2.651 22 G HA2 0.576 4.536 3.960 0.000 0.000 0.260 22 G HA3 0.576 4.536 3.960 0.000 0.000 0.260 22 G C 0.017 174.909 174.900 -0.012 0.000 1.216 22 G CA 0.153 45.252 45.100 -0.002 0.000 0.913 22 G HN 0.716 nan 8.290 nan 0.000 0.535 23 G N -1.547 107.242 108.800 -0.018 0.000 2.495 23 G HA2 0.422 4.382 3.960 0.000 0.000 0.294 23 G HA3 0.422 4.382 3.960 0.000 0.000 0.294 23 G C 0.555 175.442 174.900 -0.022 0.000 1.397 23 G CA -0.084 45.003 45.100 -0.021 0.000 0.790 23 G HN 1.113 nan 8.290 nan 0.000 0.486 24 I N -1.380 119.178 120.570 -0.021 0.000 3.226 24 I HA 0.370 4.540 4.170 0.000 0.000 0.277 24 I C 1.029 177.130 176.117 -0.026 0.000 1.243 24 I CA 0.345 61.634 61.300 -0.018 0.000 1.459 24 I CB -0.022 37.970 38.000 -0.013 0.000 1.093 24 I HN 0.451 nan 8.210 nan 0.000 0.453 25 G N 2.040 110.817 108.800 -0.038 0.000 2.415 25 G HA2 0.188 4.148 3.960 0.000 0.000 0.269 25 G HA3 0.188 4.148 3.960 0.000 0.000 0.269 25 G C -0.770 174.088 174.900 -0.071 0.000 1.209 25 G CA -0.339 44.733 45.100 -0.046 0.000 0.835 25 G HN 0.424 nan 8.290 nan 0.000 0.534 26 E N 1.540 121.702 120.200 -0.064 0.000 2.289 26 E HA 0.200 4.550 4.350 0.000 0.000 0.278 26 E C 0.021 176.552 176.600 -0.115 0.000 1.032 26 E CA -0.476 55.873 56.400 -0.084 0.000 0.854 26 E CB 0.587 30.263 29.700 -0.040 0.000 1.046 26 E HN 0.297 nan 8.360 nan 0.000 0.409 27 L N 4.544 125.645 121.223 -0.202 0.000 2.360 27 L HA 0.214 4.554 4.340 0.000 0.000 0.276 27 L C -0.426 176.383 176.870 -0.101 0.000 1.121 27 L CA -0.420 54.301 54.840 -0.197 0.000 0.845 27 L CB 0.841 42.683 42.059 -0.361 0.000 1.143 27 L HN 0.347 nan 8.230 nan 0.000 0.452 28 V N 2.551 122.427 119.914 -0.063 0.000 2.769 28 V HA 0.546 4.666 4.120 0.000 0.000 0.312 28 V C -0.530 175.554 176.094 -0.017 0.000 1.061 28 V CA -0.608 61.676 62.300 -0.027 0.000 0.931 28 V CB 2.281 34.091 31.823 -0.022 0.000 1.010 28 V HN 0.916 nan 8.190 nan 0.000 0.433 29 C N 3.055 122.355 119.300 -0.000 0.000 3.006 29 C HA 0.519 4.979 4.460 0.000 0.000 0.359 29 C C 0.485 175.481 174.990 0.011 0.000 1.103 29 C CA -0.474 58.546 59.018 0.005 0.000 1.286 29 C CB 0.163 27.910 27.740 0.012 0.000 1.694 29 C HN 1.218 nan 8.230 nan 0.000 0.511 30 C N 4.903 124.208 119.300 0.008 0.000 4.167 30 C HA -0.146 4.314 4.460 0.000 0.000 0.302 30 C C 0.717 175.713 174.990 0.010 0.000 1.384 30 C CA 1.414 60.438 59.018 0.010 0.000 2.041 30 C CB -2.970 24.779 27.740 0.015 0.000 1.303 30 C HN 1.224 nan 8.230 nan 0.000 0.718 31 N N -0.955 117.748 118.700 0.006 0.000 2.725 31 N HA -0.228 4.512 4.740 0.000 0.000 0.249 31 N C -0.142 175.373 175.510 0.008 0.000 1.103 31 N CA 2.017 55.070 53.050 0.005 0.000 0.707 31 N CB -0.522 37.968 38.487 0.005 0.000 1.043 31 N HN 1.053 nan 8.380 nan 0.000 0.553 32 Q N -2.610 117.197 119.800 0.011 0.000 2.522 32 Q HA 0.443 4.783 4.340 0.000 0.000 0.285 32 Q C -1.880 174.133 176.000 0.021 0.000 0.982 32 Q CA -1.095 54.717 55.803 0.016 0.000 0.805 32 Q CB 1.310 30.060 28.738 0.020 0.000 1.457 32 Q HN -0.071 nan 8.270 nan 0.000 0.394 33 D N 2.113 122.529 120.400 0.027 0.000 2.493 33 D HA 0.106 4.746 4.640 0.000 0.000 0.240 33 D C 0.026 176.366 176.300 0.067 0.000 1.142 33 D CA 0.692 54.715 54.000 0.039 0.000 0.872 33 D CB 0.531 41.361 40.800 0.049 0.000 1.173 33 D HN 0.431 nan 8.370 nan 0.000 0.467 34 M N 1.409 121.060 119.600 0.085 0.000 2.238 34 M HA 0.030 4.510 4.480 0.000 0.000 0.347 34 M C 0.777 177.223 176.300 0.243 0.000 1.173 34 M CA 0.115 55.503 55.300 0.146 0.000 1.147 34 M CB 0.739 33.428 32.600 0.150 0.000 1.547 34 M HN 0.100 nan 8.290 nan 0.000 0.455 35 K N 2.845 123.349 120.400 0.174 0.000 2.276 35 K HA 0.255 4.576 4.320 0.000 0.000 0.283 35 K C -1.020 175.574 176.600 -0.010 0.000 1.044 35 K CA -0.654 55.694 56.287 0.102 0.000 0.944 35 K CB 0.722 33.254 32.500 0.052 0.000 1.012 35 K HN 0.514 nan 8.250 nan 0.000 0.472 36 L N 5.802 126.927 121.223 -0.163 0.000 2.369 36 L HA 0.165 4.505 4.340 0.000 0.000 0.279 36 L C -0.517 176.195 176.870 -0.262 0.000 1.108 36 L CA 0.328 54.833 54.840 -0.558 0.000 0.852 36 L CB 0.584 42.377 42.059 -0.445 0.000 1.169 36 L HN 0.661 nan 8.230 nan 0.000 0.452 37 M N 4.463 123.932 119.600 -0.220 0.000 2.974 37 M HA 0.222 4.702 4.480 0.000 0.000 0.301 37 M C 0.274 176.596 176.300 0.037 0.000 1.409 37 M CA 0.185 55.469 55.300 -0.027 0.000 1.515 37 M CB -0.867 31.779 32.600 0.077 0.000 1.163 37 M HN 0.584 nan 8.290 nan 0.000 0.520 38 S N 1.748 117.410 115.700 -0.063 0.000 2.572 38 S HA 0.157 4.627 4.470 0.000 0.000 0.279 38 S C 0.342 174.846 174.600 -0.160 0.000 1.341 38 S CA -0.410 57.735 58.200 -0.092 0.000 1.043 38 S CB 0.541 63.670 63.200 -0.117 0.000 0.887 38 S HN 0.473 nan 8.310 nan 0.000 0.516 39 E N 2.623 122.680 120.200 -0.239 0.000 2.360 39 E HA 0.194 4.544 4.350 0.000 0.000 0.269 39 E C -0.030 176.314 176.600 -0.427 0.000 1.022 39 E CA -0.301 55.868 56.400 -0.386 0.000 0.887 39 E CB 0.096 29.561 29.700 -0.391 0.000 0.990 39 E HN 0.478 nan 8.360 nan 0.000 0.426 40 N N 1.881 120.131 118.700 -0.750 0.000 2.708 40 N HA -0.176 4.564 4.740 0.000 0.000 0.255 40 N C 0.046 175.208 175.510 -0.579 0.000 1.046 40 N CA 1.289 53.830 53.050 -0.849 0.000 0.715 40 N CB -1.743 36.571 38.487 -0.290 0.000 0.895 40 N HN 0.732 nan 8.380 nan 0.000 0.545 41 T N -5.638 108.544 114.554 -0.620 0.000 2.964 41 T HA 0.187 4.537 4.350 0.000 0.000 0.250 41 T C 0.632 175.174 174.700 -0.264 0.000 0.982 41 T CA 0.111 62.014 62.100 -0.329 0.000 0.959 41 T CB 0.515 69.243 68.868 -0.234 0.000 1.141 41 T HN 0.002 nan 8.240 nan 0.000 0.494 42 V N 3.662 123.366 119.914 -0.350 0.000 2.572 42 V HA 0.278 4.398 4.120 0.000 0.000 0.291 42 V C 0.283 176.384 176.094 0.012 0.000 1.039 42 V CA -0.540 61.687 62.300 -0.122 0.000 1.055 42 V CB 0.798 32.600 31.823 -0.036 0.000 0.969 42 V HN 0.459 nan 8.190 nan 0.000 0.482 43 D N 4.381 124.808 120.400 0.044 0.000 2.455 43 D HA 0.454 5.094 4.640 0.000 0.000 0.234 43 D C 0.048 176.405 176.300 0.095 0.000 1.224 43 D CA 0.399 54.444 54.000 0.075 0.000 0.999 43 D CB 0.094 40.918 40.800 0.040 0.000 1.072 43 D HN 0.779 nan 8.370 nan 0.000 0.514 44 A N 2.155 125.058 122.820 0.139 0.000 2.569 44 A HA 0.788 5.109 4.320 0.000 0.000 0.290 44 A C -0.512 177.037 177.584 -0.058 0.000 1.136 44 A CA -0.474 51.535 52.037 -0.048 0.000 0.710 44 A CB 0.945 19.736 19.000 -0.348 0.000 1.303 44 A HN 0.557 nan 8.150 nan 0.000 0.413 45 A N 0.522 123.274 122.820 -0.113 0.000 2.553 45 A HA 0.270 4.590 4.320 0.000 0.000 0.258 45 A C 0.852 178.367 177.584 -0.115 0.000 1.069 45 A CA 0.708 52.700 52.037 -0.075 0.000 0.767 45 A CB -0.299 18.648 19.000 -0.088 0.000 0.997 45 A HN 0.749 nan 8.150 nan 0.000 0.512 46 K N 1.728 122.067 120.400 -0.101 0.000 2.116 46 K HA -0.089 4.231 4.320 0.000 0.000 0.203 46 K C 1.639 178.149 176.600 -0.150 0.000 1.052 46 K CA 1.132 57.334 56.287 -0.141 0.000 0.952 46 K CB 0.080 32.591 32.500 0.018 0.000 0.729 46 K HN 0.922 nan 8.250 nan 0.000 0.446 47 E N 1.929 122.065 120.200 -0.107 0.000 2.515 47 E HA -0.167 4.183 4.350 0.000 0.000 0.201 47 E C 0.933 177.441 176.600 -0.154 0.000 1.071 47 E CA 1.149 57.488 56.400 -0.102 0.000 0.880 47 E CB 0.112 29.768 29.700 -0.073 0.000 0.828 47 E HN 0.224 nan 8.360 nan 0.000 0.540 48 K N -1.012 119.249 120.400 -0.230 0.000 2.412 48 K HA 0.134 4.454 4.320 0.000 0.000 0.202 48 K C 0.819 177.083 176.600 -0.559 0.000 1.102 48 K CA 0.170 56.250 56.287 -0.346 0.000 1.027 48 K CB 0.429 32.688 32.500 -0.401 0.000 0.931 48 K HN 0.168 nan 8.250 nan 0.000 0.557 49 H N -0.830 117.915 119.070 -0.542 0.000 2.800 49 H HA 0.149 4.705 4.556 0.000 0.000 0.257 49 H C 0.076 175.064 175.328 -0.565 0.000 0.967 49 H CA -0.181 55.352 56.048 -0.857 0.000 1.192 49 H CB 0.724 29.196 29.762 -2.150 0.000 1.441 49 H HN -0.225 nan 8.280 nan 0.000 0.461 50 V N 4.522 124.280 119.914 -0.260 0.000 2.493 50 V HA 0.038 4.158 4.120 0.000 0.000 0.292 50 V C -2.048 174.037 176.094 -0.014 0.000 1.016 50 V CA -1.205 61.098 62.300 0.005 0.000 1.097 50 V CB 0.553 32.404 31.823 0.048 0.000 0.947 50 V HN 0.134 nan 8.190 nan 0.000 0.479 51 P HA 0.129 nan 4.420 nan 0.000 0.268 51 P C -0.660 176.654 177.300 0.022 0.000 1.205 51 P CA -0.000 63.115 63.100 0.025 0.000 0.771 51 P CB 0.546 32.277 31.700 0.051 0.000 0.858 52 V N 5.356 125.283 119.914 0.023 0.000 2.370 52 V HA 0.313 4.433 4.120 0.000 0.000 0.283 52 V C 0.364 176.491 176.094 0.055 0.000 1.023 52 V CA -0.372 61.945 62.300 0.029 0.000 0.857 52 V CB 0.873 32.707 31.823 0.018 0.000 0.985 52 V HN 0.387 nan 8.190 nan 0.000 0.443 53 I N 4.584 125.189 120.570 0.059 0.000 2.336 53 I HA 0.470 4.640 4.170 0.000 0.000 0.292 53 I C 0.115 176.315 176.117 0.138 0.000 0.991 53 I CA -0.133 61.226 61.300 0.098 0.000 1.227 53 I CB 1.354 39.382 38.000 0.046 0.000 1.366 53 I HN 0.654 nan 8.210 nan 0.000 0.466 54 E N 7.152 127.466 120.200 0.190 0.000 2.255 54 E HA 0.247 4.597 4.350 0.000 0.000 0.256 54 E C -0.908 175.787 176.600 0.158 0.000 0.887 54 E CA -0.823 55.666 56.400 0.148 0.000 0.782 54 E CB 1.188 30.940 29.700 0.088 0.000 1.214 54 E HN 0.378 nan 8.360 nan 0.000 0.417 55 K N 3.921 124.379 120.400 0.096 0.000 2.485 55 K HA 0.189 4.509 4.320 0.000 0.000 0.277 55 K C 0.363 176.881 176.600 -0.136 0.000 0.990 55 K CA 0.457 56.655 56.287 -0.148 0.000 0.994 55 K CB 0.382 32.811 32.500 -0.119 0.000 0.906 55 K HN 0.599 nan 8.250 nan 0.000 0.488 56 I N -2.115 118.321 120.570 -0.223 0.000 3.334 56 I HA 0.250 4.421 4.170 0.000 0.000 0.316 56 I C -0.810 175.231 176.117 -0.125 0.000 1.251 56 I CA -1.207 60.023 61.300 -0.117 0.000 0.929 56 I CB 1.721 39.688 38.000 -0.056 0.000 1.317 56 I HN 0.285 nan 8.210 nan 0.000 0.479 57 D N 1.908 122.265 120.400 -0.071 0.000 2.346 57 D HA 0.399 5.039 4.640 0.000 0.000 0.260 57 D C 0.898 177.167 176.300 -0.052 0.000 1.252 57 D CA 1.420 55.384 54.000 -0.061 0.000 0.895 57 D CB 0.365 41.144 40.800 -0.035 0.000 1.097 57 D HN 1.150 nan 8.370 nan 0.000 0.489 58 G N 2.365 111.125 108.800 -0.066 0.000 2.225 58 G HA2 0.188 4.148 3.960 0.000 0.000 0.264 58 G HA3 0.188 4.148 3.960 0.000 0.000 0.264 58 G C 0.588 175.468 174.900 -0.034 0.000 1.060 58 G CA 0.168 45.245 45.100 -0.038 0.000 0.833 58 G HN 1.335 nan 8.290 nan 0.000 0.498 59 G N -1.669 107.051 108.800 -0.134 0.000 2.368 59 G HA2 0.576 4.536 3.960 0.000 0.000 0.269 59 G HA3 0.576 4.536 3.960 0.000 0.000 0.269 59 G C -1.259 173.448 174.900 -0.321 0.000 1.291 59 G CA -0.180 44.871 45.100 -0.082 0.000 0.903 59 G HN 0.906 nan 8.290 nan 0.000 0.483 60 Y N -0.118 120.260 120.300 0.131 0.000 2.553 60 Y HA 0.720 5.270 4.550 0.000 0.000 0.347 60 Y C 0.096 176.093 175.900 0.162 0.000 1.019 60 Y CA -0.817 57.362 58.100 0.133 0.000 1.032 60 Y CB 2.730 41.272 38.460 0.137 0.000 1.284 60 Y HN 0.583 nan 8.280 nan 0.000 0.466 61 K N 1.984 122.557 120.400 0.288 0.000 2.358 61 K HA 0.761 5.082 4.320 0.000 0.000 0.260 61 K C -2.084 174.640 176.600 0.207 0.000 0.956 61 K CA -0.536 55.863 56.287 0.187 0.000 0.834 61 K CB 1.260 33.818 32.500 0.096 0.000 1.102 61 K HN 0.522 nan 8.250 nan 0.000 0.431 62 V N 5.170 125.211 119.914 0.213 0.000 2.448 62 V HA 0.410 4.530 4.120 0.000 0.000 0.295 62 V C -0.706 175.458 176.094 0.117 0.000 1.025 62 V CA -0.758 61.654 62.300 0.186 0.000 0.859 62 V CB 1.425 33.411 31.823 0.272 0.000 0.988 62 V HN 0.875 nan 8.190 nan 0.000 0.431 63 K N 3.154 123.598 120.400 0.073 0.000 2.385 63 K HA 0.892 5.212 4.320 0.000 0.000 0.248 63 K C -1.761 174.845 176.600 0.011 0.000 0.955 63 K CA -0.887 55.422 56.287 0.036 0.000 0.816 63 K CB 2.629 35.142 32.500 0.022 0.000 1.250 63 K HN 0.276 nan 8.250 nan 0.000 0.434 64 V N 1.987 121.891 119.914 -0.018 0.000 2.349 64 V HA 0.480 4.600 4.120 0.000 0.000 0.284 64 V C 0.097 176.146 176.094 -0.075 0.000 1.014 64 V CA -0.219 62.041 62.300 -0.067 0.000 0.826 64 V CB 0.728 32.479 31.823 -0.120 0.000 1.009 64 V HN 1.078 nan 8.190 nan 0.000 0.431 65 G N 2.804 111.546 108.800 -0.098 0.000 3.392 65 G HA2 0.559 4.519 3.960 0.000 0.000 0.185 65 G HA3 0.559 4.519 3.960 0.000 0.000 0.185 65 G C 1.115 175.976 174.900 -0.065 0.000 1.206 65 G CA 0.414 45.457 45.100 -0.094 0.000 0.776 65 G HN 0.692 nan 8.290 nan 0.000 0.697 66 A N -1.069 121.711 122.820 -0.067 0.000 1.933 66 A HA 0.334 4.654 4.320 0.000 0.000 0.218 66 A C 0.870 178.422 177.584 -0.052 0.000 1.175 66 A CA 1.320 53.329 52.037 -0.047 0.000 0.628 66 A CB -0.522 18.452 19.000 -0.043 0.000 0.814 66 A HN 0.529 nan 8.150 nan 0.000 0.444 67 V N -0.257 119.612 119.914 -0.076 0.000 2.513 67 V HA 0.582 4.702 4.120 0.000 0.000 0.299 67 V C 0.521 176.561 176.094 -0.089 0.000 1.035 67 V CA -0.856 61.397 62.300 -0.078 0.000 0.889 67 V CB 1.124 32.891 31.823 -0.094 0.000 0.988 67 V HN 0.495 nan 8.190 nan 0.000 0.440 68 A N 3.671 126.449 122.820 -0.070 0.000 2.548 68 A HA 0.143 4.463 4.320 0.000 0.000 0.247 68 A C 0.322 177.852 177.584 -0.090 0.000 1.067 68 A CA 0.165 52.166 52.037 -0.059 0.000 0.757 68 A CB -0.391 18.584 19.000 -0.041 0.000 0.996 68 A HN 0.936 nan 8.150 nan 0.000 0.504 69 H N 3.314 122.270 119.070 -0.191 0.000 2.707 69 H HA 0.247 4.803 4.556 0.000 0.000 0.359 69 H C -2.340 172.858 175.328 -0.216 0.000 1.113 69 H CA -1.407 54.480 56.048 -0.269 0.000 1.422 69 H CB 0.688 30.238 29.762 -0.353 0.000 1.443 69 H HN 0.365 nan 8.280 nan 0.000 0.591 70 P HA 0.008 nan 4.420 nan 0.000 0.268 70 P C -0.085 177.229 177.300 0.024 0.000 1.208 70 P CA 0.088 63.057 63.100 -0.218 0.000 0.777 70 P CB 0.519 31.991 31.700 -0.379 0.000 0.875 71 M N 1.185 120.807 119.600 0.035 0.000 2.952 71 M HA 0.224 4.704 4.480 0.000 0.000 0.259 71 M C -0.368 175.967 176.300 0.058 0.000 1.306 71 M CA -0.266 55.099 55.300 0.109 0.000 0.626 71 M CB 0.273 32.921 32.600 0.080 0.000 1.423 71 M HN 0.263 nan 8.290 nan 0.000 0.459 72 E N 0.726 120.979 120.200 0.089 0.000 2.280 72 E HA 0.241 4.591 4.350 0.000 0.000 0.264 72 E C 0.820 177.434 176.600 0.024 0.000 1.064 72 E CA -0.366 56.070 56.400 0.060 0.000 0.900 72 E CB 1.311 31.076 29.700 0.108 0.000 1.123 72 E HN 0.249 nan 8.360 nan 0.000 0.418 73 E N 1.020 121.203 120.200 -0.029 0.000 2.171 73 E HA -0.190 4.160 4.350 0.000 0.000 0.197 73 E C 0.464 177.097 176.600 0.055 0.000 0.997 73 E CA 1.379 57.730 56.400 -0.081 0.000 0.810 73 E CB 0.119 29.799 29.700 -0.034 0.000 0.738 73 E HN 0.334 nan 8.360 nan 0.000 0.467 74 K N -0.513 119.989 120.400 0.170 0.000 2.506 74 K HA 0.135 4.455 4.320 0.000 0.000 0.204 74 K C -0.011 176.796 176.600 0.344 0.000 1.045 74 K CA -0.044 56.389 56.287 0.243 0.000 1.074 74 K CB 0.772 33.356 32.500 0.140 0.000 0.842 74 K HN 0.099 nan 8.250 nan 0.000 0.514 75 H N 0.516 119.767 119.070 0.303 0.000 3.006 75 H HA 0.088 4.644 4.556 0.000 0.000 0.304 75 H C -1.839 173.732 175.328 0.405 0.000 1.403 75 H CA -0.727 55.483 56.048 0.270 0.000 1.615 75 H CB 0.481 30.344 29.762 0.169 0.000 1.935 75 H HN 0.101 nan 8.280 nan 0.000 0.626 76 Y N 1.764 122.141 120.300 0.128 0.000 2.715 76 Y HA 0.526 5.076 4.550 0.000 0.000 0.331 76 Y C -1.589 174.255 175.900 -0.094 0.000 1.197 76 Y CA -1.909 56.199 58.100 0.013 0.000 1.079 76 Y CB 0.706 39.189 38.460 0.038 0.000 1.298 76 Y HN 0.091 nan 8.280 nan 0.000 0.477 77 I N 3.048 123.488 120.570 -0.218 0.000 2.301 77 I HA 0.201 4.371 4.170 0.000 0.000 0.292 77 I C 0.822 176.792 176.117 -0.245 0.000 1.046 77 I CA -0.055 61.025 61.300 -0.367 0.000 1.282 77 I CB 0.973 38.797 38.000 -0.294 0.000 1.409 77 I HN 0.856 nan 8.210 nan 0.000 0.484 78 Q N 5.026 124.581 119.800 -0.408 0.000 2.167 78 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 78 Q C -0.482 175.731 176.000 0.354 0.000 0.970 78 Q CA 1.396 57.163 55.803 -0.060 0.000 0.855 78 Q CB 0.214 28.949 28.738 -0.005 0.000 0.911 78 Q HN 0.784 nan 8.270 nan 0.000 0.438 79 W N -1.604 119.765 121.300 0.116 0.000 3.057 79 W HA 0.619 5.279 4.660 0.000 0.000 0.328 79 W C -2.059 174.492 176.519 0.052 0.000 1.232 79 W CA -0.966 56.398 57.345 0.032 0.000 1.187 79 W CB 0.410 29.761 29.460 -0.182 0.000 1.417 79 W HN -0.299 nan 8.180 nan 0.000 0.569 80 I N 1.908 122.681 120.570 0.338 0.000 2.545 80 I HA 0.403 4.573 4.170 0.000 0.000 0.292 80 I C -0.672 175.684 176.117 0.399 0.000 1.040 80 I CA -0.991 60.499 61.300 0.317 0.000 1.068 80 I CB 2.212 40.390 38.000 0.297 0.000 1.251 80 I HN 0.615 nan 8.210 nan 0.000 0.424 81 E N 5.215 125.579 120.200 0.273 0.000 2.293 81 E HA 0.525 4.875 4.350 0.000 0.000 0.270 81 E C -1.904 174.572 176.600 -0.207 0.000 0.879 81 E CA -0.854 55.593 56.400 0.078 0.000 0.756 81 E CB 2.755 32.556 29.700 0.169 0.000 1.208 81 E HN 0.349 nan 8.360 nan 0.000 0.428 82 L N 5.374 126.278 121.223 -0.531 0.000 2.325 82 L HA 0.447 4.787 4.340 0.000 0.000 0.281 82 L C -1.530 175.103 176.870 -0.395 0.000 1.004 82 L CA -0.399 54.064 54.840 -0.629 0.000 0.823 82 L CB 1.187 42.535 42.059 -1.185 0.000 1.236 82 L HN 0.527 nan 8.230 nan 0.000 0.415 83 L N 5.314 126.368 121.223 -0.282 0.000 2.282 83 L HA 0.874 5.214 4.340 0.000 0.000 0.288 83 L C -0.248 176.483 176.870 -0.231 0.000 1.033 83 L CA -0.616 54.102 54.840 -0.205 0.000 0.807 83 L CB 1.552 43.536 42.059 -0.124 0.000 1.209 83 L HN 0.778 nan 8.230 nan 0.000 0.423 84 A N 2.682 125.369 122.820 -0.221 0.000 2.466 84 A HA 0.561 4.881 4.320 0.000 0.000 0.284 84 A C -0.463 177.040 177.584 -0.136 0.000 1.049 84 A CA -0.552 51.369 52.037 -0.194 0.000 0.760 84 A CB 0.903 19.754 19.000 -0.248 0.000 1.274 84 A HN 0.841 nan 8.150 nan 0.000 0.412 85 D N 1.125 121.471 120.400 -0.089 0.000 3.685 85 D HA -0.184 4.456 4.640 0.000 0.000 0.152 85 D C -0.242 176.029 176.300 -0.048 0.000 0.966 85 D CA 1.585 55.551 54.000 -0.057 0.000 1.085 85 D CB -0.372 40.399 40.800 -0.048 0.000 0.521 85 D HN 0.613 nan 8.370 nan 0.000 0.543 86 D N 1.839 122.220 120.400 -0.031 0.000 2.587 86 D HA 0.189 4.829 4.640 0.000 0.000 0.233 86 D C -0.152 176.148 176.300 -0.001 0.000 1.213 86 D CA 0.259 54.251 54.000 -0.012 0.000 0.827 86 D CB 0.051 40.853 40.800 0.003 0.000 1.006 86 D HN 0.116 nan 8.370 nan 0.000 0.490 87 K N -0.478 119.898 120.400 -0.040 0.000 2.156 87 K HA 0.567 4.887 4.320 0.000 0.000 0.254 87 K C -0.712 175.864 176.600 -0.041 0.000 0.950 87 K CA -0.569 55.701 56.287 -0.027 0.000 0.849 87 K CB 2.334 34.701 32.500 -0.221 0.000 1.100 87 K HN -0.105 nan 8.250 nan 0.000 0.434 88 C N 3.131 122.502 119.300 0.118 0.000 3.078 88 C HA 0.306 4.766 4.460 0.000 0.000 0.320 88 C C -1.329 173.839 174.990 0.295 0.000 1.039 88 C CA -1.113 57.963 59.018 0.096 0.000 1.386 88 C CB -0.724 27.047 27.740 0.052 0.000 1.836 88 C HN 0.628 nan 8.230 nan 0.000 0.514 89 Y N 1.474 121.708 120.300 -0.110 0.000 2.326 89 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 89 Y C 0.905 176.790 175.900 -0.025 0.000 1.023 89 Y CA -0.474 57.604 58.100 -0.037 0.000 1.143 89 Y CB 1.185 39.653 38.460 0.013 0.000 1.183 89 Y HN 0.437 nan 8.280 nan 0.000 0.485 90 T N 3.866 118.511 114.554 0.152 0.000 2.807 90 T HA 0.362 4.712 4.350 0.000 0.000 0.279 90 T C -0.766 173.938 174.700 0.007 0.000 0.993 90 T CA -0.815 61.280 62.100 -0.008 0.000 0.970 90 T CB 1.462 70.110 68.868 -0.366 0.000 0.950 90 T HN 0.393 nan 8.240 nan 0.000 0.441 91 Q N 2.804 122.650 119.800 0.077 0.000 2.357 91 Q HA 0.529 4.869 4.340 0.000 0.000 0.266 91 Q C -1.697 174.313 176.000 0.018 0.000 1.021 91 Q CA -0.510 55.334 55.803 0.069 0.000 0.784 91 Q CB 0.272 29.058 28.738 0.081 0.000 1.243 91 Q HN 0.510 nan 8.270 nan 0.000 0.465 92 F N 3.589 123.665 119.950 0.210 0.000 2.384 92 F HA 0.446 4.973 4.527 0.000 0.000 0.338 92 F C 0.094 176.020 175.800 0.210 0.000 1.103 92 F CA -0.277 57.874 58.000 0.252 0.000 1.157 92 F CB 0.671 39.781 39.000 0.183 0.000 1.167 92 F HN 0.423 nan 8.300 nan 0.000 0.529 93 L N 2.347 123.827 121.223 0.430 0.000 2.260 93 L HA 0.664 5.004 4.340 0.000 0.000 0.265 93 L C -0.632 176.448 176.870 0.350 0.000 1.015 93 L CA -1.163 53.865 54.840 0.313 0.000 0.826 93 L CB 2.143 44.356 42.059 0.257 0.000 1.373 93 L HN 0.519 nan 8.230 nan 0.000 0.450 94 K N -0.075 120.457 120.400 0.220 0.000 2.509 94 K HA 0.474 4.794 4.320 0.000 0.000 0.266 94 K C -2.731 173.823 176.600 -0.078 0.000 0.987 94 K CA -1.845 54.481 56.287 0.064 0.000 0.868 94 K CB 1.931 34.446 32.500 0.025 0.000 1.421 94 K HN 0.161 nan 8.250 nan 0.000 0.444 95 P HA -0.010 nan 4.420 nan 0.000 0.266 95 P C 0.507 177.746 177.300 -0.103 0.000 1.195 95 P CA 1.034 63.969 63.100 -0.276 0.000 0.768 95 P CB 0.548 32.022 31.700 -0.377 0.000 0.838 96 G N 1.329 110.101 108.800 -0.046 0.000 2.284 96 G HA2 -0.212 3.748 3.960 0.000 0.000 0.230 96 G HA3 -0.212 3.748 3.960 0.000 0.000 0.230 96 G C 0.149 175.048 174.900 -0.001 0.000 1.021 96 G CA -0.330 44.757 45.100 -0.022 0.000 0.619 96 G HN 0.571 nan 8.290 nan 0.000 0.510 97 Q N 0.651 120.458 119.800 0.013 0.000 2.318 97 Q HA 0.654 4.994 4.340 0.000 0.000 0.222 97 Q C 0.490 176.509 176.000 0.032 0.000 1.003 97 Q CA -0.052 55.767 55.803 0.027 0.000 0.936 97 Q CB 1.033 29.799 28.738 0.047 0.000 1.204 97 Q HN 0.799 nan 8.270 nan 0.000 0.524 98 A N 2.260 125.096 122.820 0.026 0.000 2.363 98 A HA 0.282 4.602 4.320 0.000 0.000 0.270 98 A C -1.984 175.618 177.584 0.031 0.000 1.121 98 A CA -1.408 50.641 52.037 0.021 0.000 0.800 98 A CB -0.137 18.869 19.000 0.011 0.000 1.052 98 A HN 0.475 nan 8.150 nan 0.000 0.493 99 P HA 0.088 nan 4.420 nan 0.000 0.231 99 P C -0.700 176.611 177.300 0.018 0.000 1.756 99 P CA 0.516 63.628 63.100 0.020 0.000 0.990 99 P CB -0.716 30.988 31.700 0.007 0.000 1.973 100 E N 0.311 120.527 120.200 0.027 0.000 2.437 100 E HA 0.793 5.143 4.350 0.000 0.000 0.280 100 E C -1.915 174.688 176.600 0.005 0.000 1.044 100 E CA -1.383 55.034 56.400 0.029 0.000 0.826 100 E CB 1.432 31.144 29.700 0.020 0.000 1.358 100 E HN 0.032 nan 8.360 nan 0.000 0.459 101 A N 0.607 123.412 122.820 -0.024 0.000 2.594 101 A HA 0.594 4.914 4.320 0.000 0.000 0.295 101 A C -1.437 175.961 177.584 -0.309 0.000 1.071 101 A CA -0.717 51.199 52.037 -0.202 0.000 0.685 101 A CB 1.881 20.705 19.000 -0.292 0.000 1.285 101 A HN 0.352 nan 8.150 nan 0.000 0.405 102 V N 1.047 120.712 119.914 -0.415 0.000 2.435 102 V HA 0.628 4.748 4.120 0.000 0.000 0.290 102 V C -1.209 174.605 176.094 -0.467 0.000 1.030 102 V CA -0.209 61.928 62.300 -0.271 0.000 0.881 102 V CB 0.916 32.669 31.823 -0.116 0.000 0.983 102 V HN 0.645 nan 8.190 nan 0.000 0.445 103 F N 4.260 124.299 119.950 0.147 0.000 2.445 103 F HA 0.525 5.052 4.527 0.000 0.000 0.348 103 F C 0.025 175.933 175.800 0.179 0.000 1.125 103 F CA -0.624 57.490 58.000 0.191 0.000 0.983 103 F CB 1.492 40.612 39.000 0.201 0.000 1.198 103 F HN 0.220 nan 8.300 nan 0.000 0.436 104 L N 5.837 127.248 121.223 0.314 0.000 2.385 104 L HA 0.475 4.815 4.340 0.000 0.000 0.285 104 L C -0.268 176.754 176.870 0.254 0.000 1.125 104 L CA 0.106 55.077 54.840 0.219 0.000 0.890 104 L CB 0.202 42.353 42.059 0.153 0.000 1.251 104 L HN 0.632 nan 8.230 nan 0.000 0.445 105 I N 1.328 122.019 120.570 0.202 0.000 3.006 105 I HA 0.480 4.650 4.170 0.000 0.000 0.306 105 I C -0.500 175.682 176.117 0.109 0.000 1.250 105 I CA -0.363 61.022 61.300 0.142 0.000 0.996 105 I CB 2.412 40.443 38.000 0.052 0.000 1.261 105 I HN 0.459 nan 8.210 nan 0.000 0.442 106 E N 4.670 124.914 120.200 0.072 0.000 2.101 106 E HA 0.795 5.145 4.350 0.000 0.000 0.260 106 E C -1.029 175.607 176.600 0.060 0.000 0.897 106 E CA -0.030 56.406 56.400 0.059 0.000 0.744 106 E CB 1.516 31.240 29.700 0.040 0.000 1.140 106 E HN 1.052 nan 8.360 nan 0.000 0.419 107 A N 0.498 123.384 122.820 0.109 0.000 2.573 107 A HA 0.730 5.050 4.320 0.000 0.000 0.299 107 A C 0.362 178.047 177.584 0.168 0.000 1.060 107 A CA 0.120 52.213 52.037 0.092 0.000 0.736 107 A CB 0.869 19.887 19.000 0.032 0.000 1.280 107 A HN 1.572 nan 8.150 nan 0.000 0.401 108 A N 0.734 123.617 122.820 0.104 0.000 2.275 108 A HA 0.594 4.914 4.320 0.000 0.000 0.212 108 A C 0.982 178.614 177.584 0.081 0.000 1.201 108 A CA 1.357 53.466 52.037 0.121 0.000 0.843 108 A CB -0.406 18.634 19.000 0.066 0.000 0.873 108 A HN 1.950 nan 8.150 nan 0.000 0.492 109 K N 0.413 120.828 120.400 0.025 0.000 2.656 109 K HA 0.618 4.938 4.320 0.000 0.000 0.241 109 K C -0.777 175.754 176.600 -0.115 0.000 0.967 109 K CA 0.046 56.310 56.287 -0.037 0.000 0.946 109 K CB 0.444 32.926 32.500 -0.031 0.000 1.164 109 K HN 1.184 nan 8.250 nan 0.000 0.459 110 V N -1.624 118.164 119.914 -0.211 0.000 2.962 110 V HA 0.909 5.029 4.120 0.000 0.000 0.313 110 V C -0.678 175.258 176.094 -0.263 0.000 1.099 110 V CA -0.983 61.127 62.300 -0.317 0.000 0.971 110 V CB 1.894 33.344 31.823 -0.622 0.000 1.028 110 V HN 0.400 nan 8.190 nan 0.000 0.430 111 V N 2.859 122.634 119.914 -0.230 0.000 2.487 111 V HA 0.884 5.004 4.120 0.000 0.000 0.298 111 V C 0.455 176.444 176.094 -0.176 0.000 1.028 111 V CA 0.082 62.282 62.300 -0.166 0.000 0.860 111 V CB 1.496 33.248 31.823 -0.119 0.000 0.991 111 V HN 1.438 nan 8.190 nan 0.000 0.427 112 A N 5.990 128.733 122.820 -0.128 0.000 2.330 112 A HA 0.907 5.227 4.320 0.000 0.000 0.327 112 A C -0.243 177.333 177.584 -0.014 0.000 1.155 112 A CA -0.720 51.263 52.037 -0.089 0.000 0.803 112 A CB 1.046 20.013 19.000 -0.055 0.000 1.208 112 A HN 0.822 nan 8.150 nan 0.000 0.477 113 R N 0.457 120.983 120.500 0.043 0.000 2.807 113 R HA 0.798 5.138 4.340 0.000 0.000 0.276 113 R C -0.804 175.619 176.300 0.205 0.000 0.979 113 R CA -0.598 55.574 56.100 0.121 0.000 0.928 113 R CB 2.529 32.935 30.300 0.176 0.000 1.191 113 R HN 0.899 nan 8.270 nan 0.000 0.471 114 A N 1.498 124.454 122.820 0.226 0.000 2.539 114 A HA 0.574 4.894 4.320 0.000 0.000 0.296 114 A C -2.103 175.528 177.584 0.078 0.000 1.073 114 A CA -0.574 51.519 52.037 0.093 0.000 0.700 114 A CB 1.678 20.695 19.000 0.029 0.000 1.296 114 A HN 0.722 nan 8.150 nan 0.000 0.405 115 Y N 0.824 120.815 120.300 -0.515 0.000 2.326 115 Y HA 0.500 5.050 4.550 0.000 0.000 0.329 115 Y C -0.269 175.311 175.900 -0.533 0.000 0.973 115 Y CA -0.659 57.064 58.100 -0.628 0.000 1.162 115 Y CB 1.514 39.031 38.460 -1.572 0.000 1.147 115 Y HN 0.983 nan 8.280 nan 0.000 0.456 116 C N 7.891 126.770 119.300 -0.702 0.000 2.369 116 C HA 0.222 4.682 4.460 0.000 0.000 0.358 116 C C 1.516 176.156 174.990 -0.584 0.000 1.274 116 C CA -0.272 58.464 59.018 -0.469 0.000 1.935 116 C CB -0.380 27.352 27.740 -0.013 0.000 2.431 116 C HN 1.055 nan 8.230 nan 0.000 0.545 117 N N 4.979 123.483 118.700 -0.326 0.000 2.272 117 N HA -0.174 4.566 4.740 0.000 0.000 0.185 117 N C 1.109 176.562 175.510 -0.094 0.000 1.014 117 N CA 1.835 54.810 53.050 -0.124 0.000 0.870 117 N CB -0.070 38.365 38.487 -0.088 0.000 0.975 117 N HN 0.726 nan 8.380 nan 0.000 0.433 118 I N 0.346 120.848 120.570 -0.115 0.000 2.947 118 I HA -0.013 4.157 4.170 0.000 0.000 0.263 118 I C 1.041 176.960 176.117 -0.330 0.000 1.130 118 I CA 0.692 61.840 61.300 -0.254 0.000 1.448 118 I CB -1.136 36.575 38.000 -0.481 0.000 1.222 118 I HN 0.114 nan 8.210 nan 0.000 0.453 119 H N 0.885 119.963 119.070 0.013 0.000 2.526 119 H HA 0.404 4.960 4.556 0.000 0.000 0.274 119 H C 1.210 176.544 175.328 0.009 0.000 0.999 119 H CA 0.509 56.557 56.048 0.001 0.000 1.157 119 H CB 0.003 29.705 29.762 -0.099 0.000 1.407 119 H HN 0.443 nan 8.280 nan 0.000 0.568 120 G N 0.241 108.926 108.800 -0.191 0.000 2.584 120 G HA2 -0.299 3.661 3.960 0.000 0.000 0.229 120 G HA3 -0.299 3.661 3.960 0.000 0.000 0.229 120 G C -0.717 173.992 174.900 -0.319 0.000 1.320 120 G CA -0.459 44.421 45.100 -0.366 0.000 0.891 120 G HN 0.565 nan 8.290 nan 0.000 0.573 121 H N -0.588 118.337 119.070 -0.242 0.000 2.527 121 H HA 0.529 5.085 4.556 0.000 0.000 0.321 121 H C -0.623 174.453 175.328 -0.420 0.000 1.087 121 H CA -0.580 55.424 56.048 -0.073 0.000 1.337 121 H CB 0.620 30.420 29.762 0.064 0.000 1.440 121 H HN 0.481 nan 8.280 nan 0.000 0.490 122 W N 3.686 125.000 121.300 0.023 0.000 3.031 122 W HA 0.350 5.010 4.660 0.000 0.000 0.337 122 W C -1.050 175.391 176.519 -0.130 0.000 1.187 122 W CA -0.780 56.522 57.345 -0.072 0.000 1.166 122 W CB 1.463 30.921 29.460 -0.003 0.000 1.437 122 W HN 0.536 nan 8.180 nan 0.000 0.551 123 K N 0.673 121.133 120.400 0.101 0.000 2.555 123 K HA 0.992 5.312 4.320 0.000 0.000 0.279 123 K C -1.434 175.190 176.600 0.040 0.000 0.986 123 K CA -1.094 55.202 56.287 0.016 0.000 0.880 123 K CB 2.240 34.679 32.500 -0.103 0.000 1.474 123 K HN 0.609 nan 8.250 nan 0.000 0.433 124 A N 0.909 123.733 122.820 0.007 0.000 2.606 124 A HA 0.645 4.965 4.320 0.000 0.000 0.293 124 A C -1.868 175.693 177.584 -0.038 0.000 1.082 124 A CA -0.766 51.271 52.037 0.000 0.000 0.685 124 A CB 1.681 20.692 19.000 0.018 0.000 1.284 124 A HN 0.909 nan 8.150 nan 0.000 0.408 125 E N 0.847 121.024 120.200 -0.039 0.000 2.366 125 E HA 0.520 4.870 4.350 0.000 0.000 0.278 125 E C -1.012 175.560 176.600 -0.047 0.000 0.923 125 E CA -1.021 55.340 56.400 -0.065 0.000 0.761 125 E CB 1.523 31.186 29.700 -0.063 0.000 1.231 125 E HN 0.682 nan 8.360 nan 0.000 0.443 126 N N 0.000 118.662 118.700 -0.063 0.000 1.763 126 N HA 0.000 4.740 4.740 0.000 0.000 0.220 126 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 126 N CB 0.000 38.491 38.487 0.007 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667