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 2ji2_1_B DATA FIRST_RESID 2 DATA SEQUENCE PERLQVYKCE VCGNIVEVLN GGIGELVCCN QDMKLMSENT VDAAKEKHVP DATA SEQUENCE VIEKIDGGYK VKVGAVAHPM EEKHYIQWIE LLADDKCYTQ FLKPGQAPEA DATA SEQUENCE VFLIEAAKVV ARAYCNIHGH WKAEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.347 177.300 0.079 0.000 1.155 2 P CA 0.000 63.147 63.100 0.079 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.046 0.000 0.726 3 E N 0.083 120.356 120.200 0.122 0.000 2.288 3 E HA 0.455 4.805 4.350 0.000 0.000 0.268 3 E C -0.371 176.275 176.600 0.077 0.000 0.885 3 E CA -1.095 55.350 56.400 0.074 0.000 0.767 3 E CB 2.669 32.404 29.700 0.058 0.000 1.220 3 E HN 0.344 nan 8.360 nan 0.000 0.427 4 R N 2.339 122.867 120.500 0.046 0.000 2.583 4 R HA -0.069 4.271 4.340 0.000 0.000 0.274 4 R C 0.282 176.607 176.300 0.042 0.000 0.998 4 R CA 0.925 57.048 56.100 0.038 0.000 1.081 4 R CB -0.088 30.224 30.300 0.020 0.000 0.940 4 R HN 0.777 nan 8.270 nan 0.000 0.413 5 L N 0.151 121.401 121.223 0.046 0.000 4.110 5 L HA -0.291 4.049 4.340 0.000 0.000 0.404 5 L C -0.036 176.881 176.870 0.079 0.000 0.763 5 L CA 0.799 55.668 54.840 0.049 0.000 2.413 5 L CB -1.300 40.778 42.059 0.031 0.000 1.244 5 L HN 0.761 nan 8.230 nan 0.000 0.614 6 Q N 0.970 120.825 119.800 0.092 0.000 2.392 6 Q HA 0.434 4.774 4.340 0.000 0.000 0.262 6 Q C -0.155 175.886 176.000 0.069 0.000 1.003 6 Q CA -0.017 55.828 55.803 0.070 0.000 0.888 6 Q CB 2.050 30.846 28.738 0.097 0.000 1.260 6 Q HN 0.076 nan 8.270 nan 0.000 0.435 7 V N 3.091 122.982 119.914 -0.039 0.000 2.417 7 V HA 0.339 4.459 4.120 0.000 0.000 0.291 7 V C -1.133 174.841 176.094 -0.200 0.000 1.024 7 V CA -0.635 61.630 62.300 -0.058 0.000 0.861 7 V CB 0.638 32.374 31.823 -0.145 0.000 0.985 7 V HN 0.593 nan 8.190 nan 0.000 0.436 8 Y N 3.224 123.516 120.300 -0.012 0.000 2.429 8 Y HA 0.642 5.193 4.550 0.001 0.000 0.342 8 Y C 0.121 176.017 175.900 -0.006 0.000 1.004 8 Y CA -0.729 57.372 58.100 0.003 0.000 1.075 8 Y CB 2.049 40.509 38.460 0.000 0.000 1.214 8 Y HN 0.501 nan 8.280 nan 0.000 0.455 9 K N 1.872 122.362 120.400 0.151 0.000 2.371 9 K HA 0.585 4.905 4.320 0.000 0.000 0.251 9 K C -1.562 175.100 176.600 0.103 0.000 0.934 9 K CA -0.702 55.646 56.287 0.103 0.000 0.798 9 K CB 1.655 34.212 32.500 0.095 0.000 1.204 9 K HN 0.823 nan 8.250 nan 0.000 0.427 10 C N 4.711 124.057 119.300 0.077 0.000 2.281 10 C HA 0.265 4.726 4.460 0.000 0.000 0.336 10 C C 1.025 176.049 174.990 0.058 0.000 1.217 10 C CA -0.238 58.817 59.018 0.062 0.000 1.730 10 C CB -0.691 27.075 27.740 0.044 0.000 2.338 10 C HN 1.010 nan 8.230 nan 0.000 0.521 11 E N 2.772 123.005 120.200 0.055 0.000 2.418 11 E HA -0.095 4.255 4.350 0.000 0.000 0.197 11 E C 1.598 178.221 176.600 0.039 0.000 1.026 11 E CA 0.761 57.190 56.400 0.049 0.000 0.862 11 E CB 0.321 30.047 29.700 0.043 0.000 0.799 11 E HN 0.806 nan 8.360 nan 0.000 0.518 12 V N 0.453 120.388 119.914 0.035 0.000 2.374 12 V HA -0.159 3.962 4.120 0.000 0.000 0.241 12 V C 2.352 178.464 176.094 0.030 0.000 1.034 12 V CA 1.591 63.909 62.300 0.029 0.000 1.037 12 V CB 0.044 31.881 31.823 0.024 0.000 0.682 12 V HN 0.566 nan 8.190 nan 0.000 0.463 13 C N -0.548 118.770 119.300 0.031 0.000 3.070 13 C HA 0.672 5.133 4.460 0.000 0.000 0.280 13 C C 1.901 176.914 174.990 0.039 0.000 1.264 13 C CA 0.016 59.053 59.018 0.031 0.000 1.690 13 C CB -0.044 27.710 27.740 0.024 0.000 2.049 13 C HN 0.913 nan 8.230 nan 0.000 0.636 14 G N 1.542 110.370 108.800 0.047 0.000 2.175 14 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 14 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 14 G C -0.318 174.615 174.900 0.055 0.000 0.982 14 G CA 0.158 45.294 45.100 0.059 0.000 0.641 14 G HN 0.562 nan 8.290 nan 0.000 0.527 15 N N 0.462 119.186 118.700 0.041 0.000 2.412 15 N HA 0.424 5.164 4.740 0.000 0.000 0.254 15 N C 0.269 175.798 175.510 0.033 0.000 1.232 15 N CA 0.651 53.718 53.050 0.029 0.000 0.880 15 N CB 0.454 38.952 38.487 0.019 0.000 1.076 15 N HN 0.460 nan 8.380 nan 0.000 0.458 16 I N 1.557 122.136 120.570 0.015 0.000 2.499 16 I HA 0.324 4.495 4.170 0.000 0.000 0.288 16 I C -0.221 175.875 176.117 -0.035 0.000 1.048 16 I CA -1.033 60.265 61.300 -0.003 0.000 1.062 16 I CB 1.858 39.840 38.000 -0.030 0.000 1.238 16 I HN 0.149 nan 8.210 nan 0.000 0.426 17 V N 1.830 121.739 119.914 -0.008 0.000 3.040 17 V HA 0.666 4.787 4.120 0.000 0.000 0.312 17 V C -0.924 175.168 176.094 -0.004 0.000 1.115 17 V CA -0.608 61.678 62.300 -0.023 0.000 0.998 17 V CB 2.134 33.959 31.823 0.002 0.000 1.042 17 V HN 0.855 nan 8.190 nan 0.000 0.433 18 E N 1.300 121.478 120.200 -0.037 0.000 2.199 18 E HA 0.637 4.987 4.350 0.000 0.000 0.269 18 E C -1.362 175.253 176.600 0.024 0.000 0.899 18 E CA -0.880 55.513 56.400 -0.011 0.000 0.772 18 E CB 2.346 31.991 29.700 -0.092 0.000 1.155 18 E HN 0.755 nan 8.360 nan 0.000 0.408 19 V N 6.267 126.226 119.914 0.074 0.000 2.508 19 V HA 0.037 4.157 4.120 0.000 0.000 0.281 19 V C 1.095 177.206 176.094 0.027 0.000 1.041 19 V CA 0.293 62.627 62.300 0.057 0.000 1.016 19 V CB 0.846 32.731 31.823 0.103 0.000 0.984 19 V HN 0.803 nan 8.190 nan 0.000 0.478 20 L N 3.164 124.393 121.223 0.010 0.000 2.425 20 L HA 0.304 4.644 4.340 0.000 0.000 0.215 20 L C 0.740 177.614 176.870 0.006 0.000 1.065 20 L CA 0.508 55.351 54.840 0.005 0.000 0.842 20 L CB 0.161 42.219 42.059 -0.002 0.000 1.033 20 L HN 0.700 nan 8.230 nan 0.000 0.474 21 N N -0.386 118.315 118.700 0.003 0.000 2.430 21 N HA 0.411 5.151 4.740 0.000 0.000 0.290 21 N C -0.217 175.293 175.510 -0.001 0.000 1.063 21 N CA -0.235 52.815 53.050 0.001 0.000 0.883 21 N CB 1.737 40.222 38.487 -0.004 0.000 1.465 21 N HN 0.052 nan 8.380 nan 0.000 0.493 22 G N 0.686 109.489 108.800 0.005 0.000 2.634 22 G HA2 0.595 4.556 3.960 0.000 0.000 0.255 22 G HA3 0.595 4.556 3.960 0.000 0.000 0.255 22 G C -0.018 174.878 174.900 -0.007 0.000 1.205 22 G CA 0.125 45.228 45.100 0.005 0.000 0.884 22 G HN 0.724 nan 8.290 nan 0.000 0.549 23 G N -1.506 107.286 108.800 -0.012 0.000 2.488 23 G HA2 0.419 4.379 3.960 0.000 0.000 0.301 23 G HA3 0.419 4.379 3.960 0.000 0.000 0.301 23 G C 0.521 175.409 174.900 -0.020 0.000 1.339 23 G CA -0.065 45.024 45.100 -0.018 0.000 0.803 23 G HN 1.115 nan 8.290 nan 0.000 0.482 24 I N -1.382 119.176 120.570 -0.020 0.000 3.427 24 I HA 0.384 4.555 4.170 0.000 0.000 0.288 24 I C 1.101 177.200 176.117 -0.029 0.000 1.249 24 I CA 0.326 61.615 61.300 -0.018 0.000 1.421 24 I CB -0.021 37.972 38.000 -0.013 0.000 1.086 24 I HN 0.487 nan 8.210 nan 0.000 0.448 25 G N 1.612 110.388 108.800 -0.041 0.000 2.483 25 G HA2 0.195 4.155 3.960 0.000 0.000 0.248 25 G HA3 0.195 4.155 3.960 0.000 0.000 0.248 25 G C -0.765 174.087 174.900 -0.080 0.000 1.248 25 G CA -0.193 44.876 45.100 -0.052 0.000 0.838 25 G HN 0.259 nan 8.290 nan 0.000 0.566 26 E N 0.955 121.111 120.200 -0.074 0.000 2.194 26 E HA 0.220 4.571 4.350 0.000 0.000 0.284 26 E C 0.562 177.084 176.600 -0.130 0.000 1.035 26 E CA -0.443 55.897 56.400 -0.100 0.000 0.836 26 E CB 1.288 30.956 29.700 -0.053 0.000 1.070 26 E HN 0.439 nan 8.360 nan 0.000 0.401 27 L N 2.866 123.953 121.223 -0.227 0.000 2.455 27 L HA 0.268 4.609 4.340 0.000 0.000 0.272 27 L C -0.008 176.791 176.870 -0.118 0.000 1.174 27 L CA -0.128 54.586 54.840 -0.211 0.000 0.869 27 L CB 0.363 42.203 42.059 -0.365 0.000 1.130 27 L HN 0.297 nan 8.230 nan 0.000 0.474 28 V N 2.596 122.466 119.914 -0.073 0.000 2.823 28 V HA 0.538 4.658 4.120 0.000 0.000 0.312 28 V C -0.591 175.489 176.094 -0.022 0.000 1.072 28 V CA -0.601 61.678 62.300 -0.035 0.000 0.937 28 V CB 2.251 34.057 31.823 -0.028 0.000 1.013 28 V HN 0.915 nan 8.190 nan 0.000 0.430 29 C N 3.262 122.559 119.300 -0.005 0.000 3.006 29 C HA 0.531 4.991 4.460 0.000 0.000 0.359 29 C C 0.521 175.516 174.990 0.008 0.000 1.103 29 C CA -0.428 58.591 59.018 0.001 0.000 1.286 29 C CB 0.125 27.870 27.740 0.008 0.000 1.694 29 C HN 1.222 nan 8.230 nan 0.000 0.511 30 C N 5.137 124.440 119.300 0.006 0.000 4.350 30 C HA -0.120 4.340 4.460 0.000 0.000 0.302 30 C C 0.789 175.784 174.990 0.008 0.000 1.390 30 C CA 1.251 60.274 59.018 0.008 0.000 2.016 30 C CB -2.914 24.834 27.740 0.014 0.000 1.271 30 C HN 1.168 nan 8.230 nan 0.000 0.760 31 N N -0.899 117.803 118.700 0.004 0.000 2.708 31 N HA -0.219 4.521 4.740 0.000 0.000 0.251 31 N C -0.066 175.447 175.510 0.005 0.000 1.123 31 N CA 2.108 55.160 53.050 0.003 0.000 0.739 31 N CB -0.591 37.898 38.487 0.004 0.000 1.113 31 N HN 1.075 nan 8.380 nan 0.000 0.561 32 Q N -1.990 117.815 119.800 0.008 0.000 2.418 32 Q HA 0.528 4.868 4.340 0.000 0.000 0.282 32 Q C -1.746 174.263 176.000 0.015 0.000 1.044 32 Q CA -0.978 54.832 55.803 0.012 0.000 0.813 32 Q CB 1.395 30.144 28.738 0.018 0.000 1.428 32 Q HN -0.116 nan 8.270 nan 0.000 0.402 33 D N 2.413 122.824 120.400 0.018 0.000 2.493 33 D HA 0.113 4.753 4.640 0.000 0.000 0.240 33 D C 0.002 176.334 176.300 0.053 0.000 1.142 33 D CA 0.688 54.701 54.000 0.023 0.000 0.872 33 D CB 0.515 41.334 40.800 0.031 0.000 1.173 33 D HN 0.438 nan 8.370 nan 0.000 0.467 34 M N 1.546 121.182 119.600 0.059 0.000 2.248 34 M HA 0.016 4.496 4.480 0.000 0.000 0.337 34 M C 0.811 177.253 176.300 0.236 0.000 1.121 34 M CA 0.282 55.658 55.300 0.127 0.000 1.155 34 M CB 0.584 33.257 32.600 0.123 0.000 1.514 34 M HN 0.102 nan 8.290 nan 0.000 0.452 35 K N 2.730 123.244 120.400 0.191 0.000 2.276 35 K HA 0.265 4.585 4.320 0.000 0.000 0.283 35 K C -1.041 175.602 176.600 0.071 0.000 1.044 35 K CA -0.686 55.685 56.287 0.141 0.000 0.944 35 K CB 0.750 33.294 32.500 0.073 0.000 1.012 35 K HN 0.507 nan 8.250 nan 0.000 0.472 36 L N 5.493 126.677 121.223 -0.065 0.000 2.418 36 L HA 0.161 4.501 4.340 0.000 0.000 0.274 36 L C -0.548 176.188 176.870 -0.225 0.000 1.135 36 L CA 0.402 54.956 54.840 -0.478 0.000 0.870 36 L CB 0.604 42.437 42.059 -0.377 0.000 1.154 36 L HN 0.653 nan 8.230 nan 0.000 0.462 37 M N 4.582 124.063 119.600 -0.199 0.000 2.664 37 M HA 0.234 4.715 4.480 0.000 0.000 0.332 37 M C 0.142 176.466 176.300 0.040 0.000 1.354 37 M CA 0.151 55.443 55.300 -0.012 0.000 1.399 37 M CB -0.568 32.089 32.600 0.096 0.000 1.224 37 M HN 0.583 nan 8.290 nan 0.000 0.479 38 S N 2.040 117.704 115.700 -0.061 0.000 2.549 38 S HA 0.185 4.655 4.470 0.000 0.000 0.279 38 S C 0.313 174.798 174.600 -0.193 0.000 1.321 38 S CA -0.485 57.651 58.200 -0.107 0.000 1.054 38 S CB 0.496 63.622 63.200 -0.123 0.000 0.899 38 S HN 0.475 nan 8.310 nan 0.000 0.497 39 E N 2.468 122.500 120.200 -0.280 0.000 2.392 39 E HA 0.137 4.488 4.350 0.000 0.000 0.264 39 E C 0.215 176.503 176.600 -0.521 0.000 1.024 39 E CA -0.098 56.028 56.400 -0.457 0.000 0.903 39 E CB 0.072 29.495 29.700 -0.461 0.000 0.963 39 E HN 0.501 nan 8.360 nan 0.000 0.432 40 N N 0.631 118.774 118.700 -0.928 0.000 2.735 40 N HA -0.194 4.546 4.740 0.000 0.000 0.248 40 N C 0.143 175.229 175.510 -0.707 0.000 1.083 40 N CA 1.468 53.862 53.050 -1.093 0.000 0.703 40 N CB -1.836 36.422 38.487 -0.380 0.000 1.005 40 N HN 0.675 nan 8.380 nan 0.000 0.550 41 T N -5.842 108.322 114.554 -0.650 0.000 2.971 41 T HA 0.275 4.625 4.350 0.000 0.000 0.252 41 T C 0.657 175.227 174.700 -0.217 0.000 1.022 41 T CA 0.004 61.911 62.100 -0.321 0.000 0.980 41 T CB 0.442 69.175 68.868 -0.224 0.000 1.044 41 T HN -0.007 nan 8.240 nan 0.000 0.501 42 V N 3.255 123.014 119.914 -0.260 0.000 2.686 42 V HA 0.271 4.391 4.120 0.000 0.000 0.295 42 V C 0.286 176.459 176.094 0.132 0.000 1.055 42 V CA -0.679 61.609 62.300 -0.021 0.000 1.050 42 V CB 1.091 32.950 31.823 0.060 0.000 0.984 42 V HN 0.406 nan 8.190 nan 0.000 0.482 43 D N 3.806 124.267 120.400 0.102 0.000 2.416 43 D HA 0.463 5.103 4.640 0.000 0.000 0.240 43 D C -0.062 176.294 176.300 0.093 0.000 1.250 43 D CA 0.405 54.466 54.000 0.102 0.000 0.967 43 D CB 0.285 41.119 40.800 0.057 0.000 1.059 43 D HN 0.763 nan 8.370 nan 0.000 0.512 44 A N 2.329 125.201 122.820 0.087 0.000 2.594 44 A HA 0.746 5.066 4.320 0.000 0.000 0.291 44 A C -0.678 176.789 177.584 -0.195 0.000 1.105 44 A CA -0.483 51.444 52.037 -0.183 0.000 0.694 44 A CB 1.128 19.801 19.000 -0.546 0.000 1.291 44 A HN 0.513 nan 8.150 nan 0.000 0.410 45 A N 0.857 123.563 122.820 -0.191 0.000 2.505 45 A HA 0.318 4.638 4.320 0.000 0.000 0.271 45 A C 0.889 178.387 177.584 -0.143 0.000 1.112 45 A CA 0.344 52.318 52.037 -0.105 0.000 0.781 45 A CB -0.361 18.591 19.000 -0.079 0.000 1.059 45 A HN 0.771 nan 8.150 nan 0.000 0.508 46 K N 1.653 121.955 120.400 -0.164 0.000 2.148 46 K HA -0.138 4.182 4.320 0.000 0.000 0.204 46 K C 1.726 178.226 176.600 -0.167 0.000 1.050 46 K CA 1.392 57.550 56.287 -0.216 0.000 0.942 46 K CB 0.107 32.580 32.500 -0.045 0.000 0.724 46 K HN 0.927 nan 8.250 nan 0.000 0.446 47 E N 1.695 121.826 120.200 -0.115 0.000 2.409 47 E HA -0.189 4.162 4.350 0.000 0.000 0.198 47 E C 0.930 177.444 176.600 -0.144 0.000 1.024 47 E CA 1.283 57.623 56.400 -0.101 0.000 0.861 47 E CB 0.064 29.720 29.700 -0.074 0.000 0.788 47 E HN 0.254 nan 8.360 nan 0.000 0.521 48 K N -0.954 119.320 120.400 -0.210 0.000 2.360 48 K HA 0.141 4.461 4.320 0.000 0.000 0.196 48 K C 0.904 177.187 176.600 -0.529 0.000 1.049 48 K CA 0.258 56.355 56.287 -0.318 0.000 1.049 48 K CB 0.370 32.645 32.500 -0.376 0.000 0.881 48 K HN 0.189 nan 8.250 nan 0.000 0.542 49 H N -0.933 117.874 119.070 -0.438 0.000 2.800 49 H HA 0.150 4.706 4.556 0.001 0.000 0.257 49 H C -0.011 175.037 175.328 -0.467 0.000 0.967 49 H CA -0.212 55.419 56.048 -0.696 0.000 1.192 49 H CB 0.792 29.561 29.762 -1.655 0.000 1.441 49 H HN -0.217 nan 8.280 nan 0.000 0.461 50 V N 4.550 124.337 119.914 -0.212 0.000 2.479 50 V HA 0.085 4.205 4.120 0.000 0.000 0.281 50 V C -2.067 174.036 176.094 0.015 0.000 1.031 50 V CA -1.445 60.875 62.300 0.034 0.000 1.038 50 V CB 0.653 32.515 31.823 0.064 0.000 0.981 50 V HN 0.111 nan 8.190 nan 0.000 0.478 51 P HA 0.109 nan 4.420 nan 0.000 0.268 51 P C -0.660 176.660 177.300 0.035 0.000 1.205 51 P CA 0.060 63.186 63.100 0.043 0.000 0.771 51 P CB 0.531 32.272 31.700 0.068 0.000 0.858 52 V N 5.392 125.326 119.914 0.033 0.000 2.357 52 V HA 0.310 4.430 4.120 0.000 0.000 0.284 52 V C 0.354 176.483 176.094 0.058 0.000 1.018 52 V CA -0.415 61.906 62.300 0.035 0.000 0.841 52 V CB 0.974 32.811 31.823 0.024 0.000 0.991 52 V HN 0.387 nan 8.190 nan 0.000 0.437 53 I N 4.532 125.138 120.570 0.060 0.000 2.315 53 I HA 0.403 4.573 4.170 0.000 0.000 0.291 53 I C 0.286 176.486 176.117 0.138 0.000 1.006 53 I CA -0.009 61.348 61.300 0.094 0.000 1.265 53 I CB 1.056 39.074 38.000 0.031 0.000 1.387 53 I HN 0.639 nan 8.210 nan 0.000 0.475 54 E N 6.448 126.757 120.200 0.182 0.000 2.176 54 E HA 0.263 4.614 4.350 0.000 0.000 0.267 54 E C -0.842 175.879 176.600 0.201 0.000 0.893 54 E CA -1.032 55.460 56.400 0.154 0.000 0.761 54 E CB 1.463 31.221 29.700 0.096 0.000 1.133 54 E HN 0.307 nan 8.360 nan 0.000 0.409 55 K N 5.307 125.789 120.400 0.137 0.000 2.322 55 K HA 0.290 4.611 4.320 0.000 0.000 0.283 55 K C -0.468 176.074 176.600 -0.096 0.000 1.042 55 K CA -0.190 56.064 56.287 -0.054 0.000 0.958 55 K CB 0.297 32.771 32.500 -0.045 0.000 0.984 55 K HN 0.541 nan 8.250 nan 0.000 0.473 56 I N -1.080 119.381 120.570 -0.180 0.000 3.145 56 I HA 0.502 4.672 4.170 0.000 0.000 0.313 56 I C -0.733 175.305 176.117 -0.132 0.000 1.122 56 I CA -1.303 59.936 61.300 -0.102 0.000 0.987 56 I CB 1.792 39.764 38.000 -0.045 0.000 1.236 56 I HN 0.419 nan 8.210 nan 0.000 0.453 57 D N 2.263 122.617 120.400 -0.077 0.000 2.382 57 D HA 0.380 5.020 4.640 0.000 0.000 0.259 57 D C 1.033 177.297 176.300 -0.060 0.000 1.224 57 D CA 1.775 55.735 54.000 -0.067 0.000 0.894 57 D CB 0.416 41.193 40.800 -0.037 0.000 1.127 57 D HN 1.001 nan 8.370 nan 0.000 0.487 58 G N 2.033 110.789 108.800 -0.073 0.000 2.157 58 G HA2 0.000 3.961 3.960 0.000 0.000 0.239 58 G HA3 0.000 3.961 3.960 0.000 0.000 0.239 58 G C 0.663 175.541 174.900 -0.038 0.000 0.982 58 G CA 0.028 45.105 45.100 -0.039 0.000 0.650 58 G HN 1.183 nan 8.290 nan 0.000 0.527 59 G N -1.534 107.183 108.800 -0.139 0.000 2.512 59 G HA2 0.592 4.552 3.960 0.000 0.000 0.181 59 G HA3 0.592 4.552 3.960 0.000 0.000 0.181 59 G C -1.473 173.195 174.900 -0.387 0.000 1.173 59 G CA -0.016 45.011 45.100 -0.120 0.000 0.988 59 G HN 0.858 nan 8.290 nan 0.000 0.485 60 Y N -0.068 120.315 120.300 0.139 0.000 2.562 60 Y HA 0.709 5.259 4.550 0.001 0.000 0.345 60 Y C 0.005 176.008 175.900 0.171 0.000 1.045 60 Y CA -0.793 57.392 58.100 0.140 0.000 1.028 60 Y CB 2.721 41.267 38.460 0.144 0.000 1.297 60 Y HN 0.586 nan 8.280 nan 0.000 0.463 61 K N 1.746 122.315 120.400 0.283 0.000 2.244 61 K HA 0.815 5.135 4.320 0.000 0.000 0.260 61 K C -1.989 174.736 176.600 0.207 0.000 0.951 61 K CA -0.579 55.817 56.287 0.181 0.000 0.826 61 K CB 1.360 33.917 32.500 0.094 0.000 1.108 61 K HN 0.512 nan 8.250 nan 0.000 0.433 62 V N 4.802 124.834 119.914 0.198 0.000 2.540 62 V HA 0.426 4.546 4.120 0.000 0.000 0.302 62 V C -0.885 175.276 176.094 0.112 0.000 1.035 62 V CA -0.791 61.618 62.300 0.183 0.000 0.873 62 V CB 1.542 33.533 31.823 0.281 0.000 0.992 62 V HN 0.882 nan 8.190 nan 0.000 0.428 63 K N 3.018 123.463 120.400 0.076 0.000 2.375 63 K HA 0.884 5.204 4.320 0.000 0.000 0.249 63 K C -1.795 174.815 176.600 0.017 0.000 0.942 63 K CA -0.857 55.454 56.287 0.040 0.000 0.806 63 K CB 2.615 35.130 32.500 0.025 0.000 1.227 63 K HN 0.289 nan 8.250 nan 0.000 0.430 64 V N 2.286 122.195 119.914 -0.009 0.000 2.325 64 V HA 0.484 4.604 4.120 0.000 0.000 0.280 64 V C 0.077 176.129 176.094 -0.070 0.000 1.016 64 V CA -0.231 62.035 62.300 -0.056 0.000 0.818 64 V CB 0.713 32.478 31.823 -0.095 0.000 1.019 64 V HN 1.073 nan 8.190 nan 0.000 0.434 65 G N 2.719 111.466 108.800 -0.090 0.000 3.356 65 G HA2 0.575 4.535 3.960 0.000 0.000 0.178 65 G HA3 0.575 4.535 3.960 0.000 0.000 0.178 65 G C 1.091 175.958 174.900 -0.055 0.000 1.130 65 G CA 0.361 45.412 45.100 -0.082 0.000 0.800 65 G HN 0.668 nan 8.290 nan 0.000 0.669 66 A N -1.173 121.614 122.820 -0.055 0.000 1.972 66 A HA 0.319 4.639 4.320 0.000 0.000 0.219 66 A C 0.819 178.375 177.584 -0.045 0.000 1.169 66 A CA 1.302 53.316 52.037 -0.038 0.000 0.635 66 A CB -0.464 18.514 19.000 -0.035 0.000 0.810 66 A HN 0.549 nan 8.150 nan 0.000 0.446 67 V N -0.079 119.795 119.914 -0.067 0.000 2.417 67 V HA 0.567 4.687 4.120 0.000 0.000 0.291 67 V C 0.494 176.537 176.094 -0.084 0.000 1.024 67 V CA -0.822 61.434 62.300 -0.072 0.000 0.861 67 V CB 1.081 32.852 31.823 -0.086 0.000 0.985 67 V HN 0.498 nan 8.190 nan 0.000 0.436 68 A N 4.166 126.946 122.820 -0.067 0.000 2.561 68 A HA 0.106 4.426 4.320 0.000 0.000 0.251 68 A C 0.363 177.893 177.584 -0.090 0.000 1.062 68 A CA 0.251 52.253 52.037 -0.058 0.000 0.761 68 A CB -0.418 18.556 19.000 -0.043 0.000 0.986 68 A HN 0.939 nan 8.150 nan 0.000 0.510 69 H N 3.318 122.274 119.070 -0.191 0.000 2.707 69 H HA 0.243 4.799 4.556 -0.000 0.000 0.359 69 H C -2.330 172.869 175.328 -0.214 0.000 1.113 69 H CA -1.374 54.511 56.048 -0.271 0.000 1.422 69 H CB 0.698 30.244 29.762 -0.360 0.000 1.443 69 H HN 0.361 nan 8.280 nan 0.000 0.591 70 P HA 0.007 nan 4.420 nan 0.000 0.268 70 P C -0.137 177.137 177.300 -0.043 0.000 1.208 70 P CA 0.171 63.075 63.100 -0.325 0.000 0.777 70 P CB 0.496 31.898 31.700 -0.496 0.000 0.875 71 M N 1.324 120.929 119.600 0.008 0.000 3.053 71 M HA 0.238 4.718 4.480 0.000 0.000 0.293 71 M C -0.364 175.956 176.300 0.034 0.000 1.470 71 M CA -0.028 55.328 55.300 0.093 0.000 0.582 71 M CB 0.099 32.742 32.600 0.071 0.000 1.435 71 M HN 0.336 nan 8.290 nan 0.000 0.451 72 E N 0.279 120.517 120.200 0.063 0.000 2.250 72 E HA 0.220 4.570 4.350 0.000 0.000 0.269 72 E C 0.760 177.374 176.600 0.023 0.000 1.018 72 E CA -0.458 55.966 56.400 0.040 0.000 0.873 72 E CB 1.927 31.675 29.700 0.080 0.000 1.134 72 E HN 0.362 nan 8.360 nan 0.000 0.403 73 E N 1.382 121.567 120.200 -0.024 0.000 2.114 73 E HA -0.263 4.087 4.350 0.000 0.000 0.199 73 E C 0.763 177.418 176.600 0.090 0.000 1.008 73 E CA 1.448 57.815 56.400 -0.055 0.000 0.810 73 E CB 0.233 29.921 29.700 -0.020 0.000 0.739 73 E HN 0.271 nan 8.360 nan 0.000 0.456 74 K N -0.945 119.553 120.400 0.163 0.000 2.358 74 K HA 0.070 4.390 4.320 0.000 0.000 0.197 74 K C -0.039 176.759 176.600 0.329 0.000 1.025 74 K CA 0.070 56.488 56.287 0.219 0.000 1.104 74 K CB 0.612 33.190 32.500 0.130 0.000 0.855 74 K HN 0.215 nan 8.250 nan 0.000 0.531 75 H N 0.128 119.363 119.070 0.275 0.000 3.275 75 H HA 0.147 4.704 4.556 0.000 0.000 0.326 75 H C -1.835 173.744 175.328 0.419 0.000 1.096 75 H CA -0.821 55.387 56.048 0.267 0.000 1.579 75 H CB 0.759 30.617 29.762 0.161 0.000 1.834 75 H HN 0.010 nan 8.280 nan 0.000 0.510 76 Y N 2.751 123.164 120.300 0.188 0.000 2.689 76 Y HA 0.432 4.983 4.550 0.001 0.000 0.333 76 Y C -1.907 173.990 175.900 -0.005 0.000 1.208 76 Y CA -1.716 56.432 58.100 0.080 0.000 1.055 76 Y CB 0.658 39.161 38.460 0.072 0.000 1.304 76 Y HN 0.195 nan 8.280 nan 0.000 0.455 77 I N 3.274 123.800 120.570 -0.074 0.000 2.379 77 I HA 0.171 4.341 4.170 0.000 0.000 0.290 77 I C 0.831 176.868 176.117 -0.134 0.000 1.063 77 I CA 0.118 61.265 61.300 -0.256 0.000 1.351 77 I CB 1.112 38.987 38.000 -0.209 0.000 1.410 77 I HN 0.876 nan 8.210 nan 0.000 0.505 78 Q N 5.172 124.785 119.800 -0.311 0.000 2.245 78 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 78 Q C -0.538 175.688 176.000 0.376 0.000 0.955 78 Q CA 1.227 57.025 55.803 -0.009 0.000 0.870 78 Q CB 0.271 28.997 28.738 -0.021 0.000 0.945 78 Q HN 0.787 nan 8.270 nan 0.000 0.461 79 W N -1.431 119.960 121.300 0.152 0.000 3.161 79 W HA 0.617 5.277 4.660 0.001 0.000 0.314 79 W C -2.056 174.504 176.519 0.069 0.000 1.245 79 W CA -0.956 56.421 57.345 0.054 0.000 1.191 79 W CB 0.406 29.752 29.460 -0.189 0.000 1.392 79 W HN -0.300 nan 8.180 nan 0.000 0.568 80 I N 2.040 122.818 120.570 0.347 0.000 2.545 80 I HA 0.393 4.563 4.170 0.000 0.000 0.292 80 I C -0.620 175.755 176.117 0.430 0.000 1.040 80 I CA -0.973 60.526 61.300 0.333 0.000 1.068 80 I CB 2.181 40.362 38.000 0.302 0.000 1.251 80 I HN 0.635 nan 8.210 nan 0.000 0.424 81 E N 5.886 126.273 120.200 0.312 0.000 2.266 81 E HA 0.573 4.924 4.350 0.000 0.000 0.268 81 E C -1.981 174.512 176.600 -0.178 0.000 0.879 81 E CA -0.821 55.641 56.400 0.104 0.000 0.762 81 E CB 2.723 32.521 29.700 0.163 0.000 1.199 81 E HN 0.409 nan 8.360 nan 0.000 0.422 82 L N 5.088 125.995 121.223 -0.528 0.000 2.356 82 L HA 0.457 4.797 4.340 0.000 0.000 0.277 82 L C -1.656 174.970 176.870 -0.406 0.000 0.996 82 L CA -0.461 54.003 54.840 -0.627 0.000 0.822 82 L CB 1.357 42.694 42.059 -1.204 0.000 1.256 82 L HN 0.574 nan 8.230 nan 0.000 0.413 83 L N 5.438 126.487 121.223 -0.289 0.000 2.287 83 L HA 0.888 5.229 4.340 0.000 0.000 0.287 83 L C -0.346 176.384 176.870 -0.234 0.000 1.022 83 L CA -0.584 54.127 54.840 -0.216 0.000 0.814 83 L CB 1.587 43.567 42.059 -0.133 0.000 1.217 83 L HN 0.775 nan 8.230 nan 0.000 0.420 84 A N 2.565 125.245 122.820 -0.233 0.000 2.429 84 A HA 0.590 4.910 4.320 0.000 0.000 0.289 84 A C -0.370 177.127 177.584 -0.144 0.000 1.043 84 A CA -0.497 51.423 52.037 -0.196 0.000 0.722 84 A CB 1.016 19.877 19.000 -0.232 0.000 1.243 84 A HN 0.838 nan 8.150 nan 0.000 0.415 85 D N 1.151 121.494 120.400 -0.096 0.000 3.845 85 D HA -0.204 4.436 4.640 0.000 0.000 0.144 85 D C -0.116 176.148 176.300 -0.060 0.000 0.889 85 D CA 1.891 55.853 54.000 -0.064 0.000 1.096 85 D CB -0.385 40.383 40.800 -0.053 0.000 0.515 85 D HN 0.622 nan 8.370 nan 0.000 0.525 86 D N 1.656 122.028 120.400 -0.047 0.000 2.427 86 D HA 0.208 4.848 4.640 0.000 0.000 0.224 86 D C -0.281 176.003 176.300 -0.027 0.000 1.157 86 D CA 0.216 54.199 54.000 -0.029 0.000 0.828 86 D CB 0.143 40.937 40.800 -0.010 0.000 0.974 86 D HN 0.111 nan 8.370 nan 0.000 0.498 87 K N -0.467 119.889 120.400 -0.074 0.000 2.156 87 K HA 0.586 4.906 4.320 0.000 0.000 0.254 87 K C -0.814 175.723 176.600 -0.106 0.000 0.950 87 K CA -0.588 55.647 56.287 -0.085 0.000 0.849 87 K CB 2.275 34.609 32.500 -0.276 0.000 1.100 87 K HN -0.108 nan 8.250 nan 0.000 0.434 88 C N 3.213 122.532 119.300 0.032 0.000 2.789 88 C HA 0.326 4.787 4.460 0.000 0.000 0.324 88 C C -1.263 173.866 174.990 0.232 0.000 1.042 88 C CA -1.108 57.930 59.018 0.033 0.000 1.396 88 C CB -0.682 27.069 27.740 0.018 0.000 1.870 88 C HN 0.628 nan 8.230 nan 0.000 0.470 89 Y N 1.612 121.833 120.300 -0.132 0.000 2.326 89 Y HA 0.537 5.088 4.550 0.000 0.000 0.337 89 Y C 0.889 176.765 175.900 -0.040 0.000 1.023 89 Y CA -0.478 57.587 58.100 -0.059 0.000 1.143 89 Y CB 1.306 39.746 38.460 -0.033 0.000 1.183 89 Y HN 0.465 nan 8.280 nan 0.000 0.485 90 T N 3.866 118.508 114.554 0.146 0.000 2.807 90 T HA 0.345 4.696 4.350 0.000 0.000 0.279 90 T C -0.712 174.013 174.700 0.041 0.000 0.993 90 T CA -0.796 61.305 62.100 0.003 0.000 0.970 90 T CB 1.414 70.063 68.868 -0.365 0.000 0.950 90 T HN 0.389 nan 8.240 nan 0.000 0.441 91 Q N 2.943 122.814 119.800 0.117 0.000 2.381 91 Q HA 0.506 4.846 4.340 0.000 0.000 0.263 91 Q C -1.578 174.461 176.000 0.065 0.000 1.030 91 Q CA -0.500 55.360 55.803 0.096 0.000 0.772 91 Q CB 0.141 28.928 28.738 0.081 0.000 1.232 91 Q HN 0.498 nan 8.270 nan 0.000 0.476 92 F N 3.240 123.319 119.950 0.216 0.000 2.418 92 F HA 0.429 4.956 4.527 0.000 0.000 0.341 92 F C 0.180 176.109 175.800 0.215 0.000 1.120 92 F CA -0.077 58.079 58.000 0.261 0.000 1.232 92 F CB 0.602 39.718 39.000 0.193 0.000 1.175 92 F HN 0.434 nan 8.300 nan 0.000 0.569 93 L N 2.393 123.887 121.223 0.453 0.000 2.257 93 L HA 0.663 5.003 4.340 0.000 0.000 0.257 93 L C -0.768 176.312 176.870 0.350 0.000 1.033 93 L CA -1.183 53.849 54.840 0.319 0.000 0.835 93 L CB 2.336 44.554 42.059 0.264 0.000 1.398 93 L HN 0.527 nan 8.230 nan 0.000 0.429 94 K N -0.647 119.883 120.400 0.215 0.000 2.536 94 K HA 0.580 4.900 4.320 0.000 0.000 0.269 94 K C -3.063 173.486 176.600 -0.085 0.000 0.965 94 K CA -2.024 54.298 56.287 0.059 0.000 0.860 94 K CB 1.532 34.041 32.500 0.016 0.000 1.423 94 K HN 0.067 nan 8.250 nan 0.000 0.438 95 P HA -0.045 nan 4.420 nan 0.000 0.264 95 P C 0.695 177.932 177.300 -0.105 0.000 1.179 95 P CA 1.903 64.839 63.100 -0.273 0.000 0.763 95 P CB 0.290 31.766 31.700 -0.374 0.000 0.806 96 G N 1.264 110.033 108.800 -0.051 0.000 2.284 96 G HA2 -0.224 3.737 3.960 0.000 0.000 0.230 96 G HA3 -0.224 3.737 3.960 0.000 0.000 0.230 96 G C 0.154 175.051 174.900 -0.006 0.000 1.021 96 G CA -0.302 44.782 45.100 -0.027 0.000 0.619 96 G HN 0.574 nan 8.290 nan 0.000 0.510 97 Q N 0.680 120.485 119.800 0.009 0.000 2.317 97 Q HA 0.657 4.997 4.340 0.000 0.000 0.229 97 Q C 0.563 176.580 176.000 0.029 0.000 0.984 97 Q CA -0.066 55.751 55.803 0.024 0.000 0.911 97 Q CB 1.190 29.954 28.738 0.044 0.000 1.217 97 Q HN 0.773 nan 8.270 nan 0.000 0.501 98 A N 2.386 125.219 122.820 0.023 0.000 2.388 98 A HA 0.279 4.599 4.320 0.000 0.000 0.257 98 A C -2.019 175.584 177.584 0.031 0.000 1.095 98 A CA -1.256 50.792 52.037 0.019 0.000 0.791 98 A CB -0.156 18.850 19.000 0.009 0.000 1.029 98 A HN 0.472 nan 8.150 nan 0.000 0.489 99 P HA 0.165 nan 4.420 nan 0.000 0.237 99 P C -0.874 176.441 177.300 0.024 0.000 1.788 99 P CA 0.296 63.414 63.100 0.031 0.000 1.061 99 P CB -0.573 31.141 31.700 0.023 0.000 1.967 100 E N 0.927 121.144 120.200 0.029 0.000 2.430 100 E HA 0.820 5.170 4.350 0.000 0.000 0.279 100 E C -1.847 174.753 176.600 -0.001 0.000 1.003 100 E CA -1.405 55.009 56.400 0.024 0.000 0.801 100 E CB 1.787 31.495 29.700 0.013 0.000 1.313 100 E HN 0.076 nan 8.360 nan 0.000 0.459 101 A N 0.802 123.602 122.820 -0.034 0.000 2.594 101 A HA 0.614 4.935 4.320 0.000 0.000 0.295 101 A C -1.555 175.839 177.584 -0.317 0.000 1.071 101 A CA -0.702 51.207 52.037 -0.213 0.000 0.685 101 A CB 2.002 20.837 19.000 -0.277 0.000 1.285 101 A HN 0.339 nan 8.150 nan 0.000 0.405 102 V N 1.285 120.922 119.914 -0.461 0.000 2.495 102 V HA 0.669 4.789 4.120 0.000 0.000 0.298 102 V C -1.381 174.430 176.094 -0.471 0.000 1.031 102 V CA -0.259 61.864 62.300 -0.296 0.000 0.871 102 V CB 1.216 32.970 31.823 -0.115 0.000 0.988 102 V HN 0.677 nan 8.190 nan 0.000 0.432 103 F N 4.457 124.500 119.950 0.156 0.000 2.507 103 F HA 0.574 5.101 4.527 0.000 0.000 0.328 103 F C -0.090 175.826 175.800 0.193 0.000 1.136 103 F CA -0.669 57.458 58.000 0.212 0.000 0.930 103 F CB 1.579 40.731 39.000 0.254 0.000 1.166 103 F HN 0.159 nan 8.300 nan 0.000 0.436 104 L N 5.621 127.048 121.223 0.340 0.000 2.260 104 L HA 0.626 4.966 4.340 0.000 0.000 0.289 104 L C -0.379 176.656 176.870 0.274 0.000 1.057 104 L CA -0.265 54.712 54.840 0.227 0.000 0.811 104 L CB 1.082 43.231 42.059 0.150 0.000 1.184 104 L HN 0.671 nan 8.230 nan 0.000 0.429 105 I N 1.109 121.797 120.570 0.196 0.000 2.882 105 I HA 0.152 4.322 4.170 0.000 0.000 0.298 105 I C -1.087 175.088 176.117 0.097 0.000 1.462 105 I CA -0.298 61.089 61.300 0.144 0.000 1.000 105 I CB 2.793 40.834 38.000 0.068 0.000 1.340 105 I HN 0.281 nan 8.210 nan 0.000 0.462 106 E N 4.455 124.694 120.200 0.065 0.000 2.063 106 E HA 0.780 5.130 4.350 0.000 0.000 0.265 106 E C -0.744 175.888 176.600 0.054 0.000 0.919 106 E CA -0.321 56.109 56.400 0.050 0.000 0.756 106 E CB 1.476 31.197 29.700 0.035 0.000 1.120 106 E HN 0.752 nan 8.360 nan 0.000 0.414 107 A N 1.085 123.967 122.820 0.104 0.000 2.530 107 A HA 0.712 5.032 4.320 0.000 0.000 0.297 107 A C 0.661 178.347 177.584 0.169 0.000 1.059 107 A CA -0.084 52.010 52.037 0.094 0.000 0.782 107 A CB 0.986 20.010 19.000 0.040 0.000 1.301 107 A HN 0.659 nan 8.150 nan 0.000 0.394 108 A N 1.321 124.201 122.820 0.101 0.000 1.929 108 A HA 0.286 4.606 4.320 0.000 0.000 0.216 108 A C 1.125 178.769 177.584 0.100 0.000 1.176 108 A CA 1.482 53.589 52.037 0.116 0.000 0.628 108 A CB -0.025 19.011 19.000 0.059 0.000 0.816 108 A HN 0.807 nan 8.150 nan 0.000 0.444 109 K N -0.218 120.196 120.400 0.023 0.000 2.274 109 K HA 0.570 4.890 4.320 0.000 0.000 0.262 109 K C -0.670 175.858 176.600 -0.120 0.000 0.961 109 K CA 0.023 56.286 56.287 -0.041 0.000 0.833 109 K CB 1.080 33.559 32.500 -0.035 0.000 1.102 109 K HN 0.834 nan 8.250 nan 0.000 0.436 110 V N -1.045 118.738 119.914 -0.218 0.000 3.078 110 V HA 0.821 4.942 4.120 0.000 0.000 0.311 110 V C -0.768 175.179 176.094 -0.246 0.000 1.138 110 V CA -0.881 61.238 62.300 -0.302 0.000 1.007 110 V CB 2.289 33.767 31.823 -0.576 0.000 1.045 110 V HN 0.452 nan 8.190 nan 0.000 0.432 111 V N 1.840 121.623 119.914 -0.219 0.000 2.487 111 V HA 0.883 5.004 4.120 0.000 0.000 0.298 111 V C 0.388 176.384 176.094 -0.164 0.000 1.028 111 V CA 0.086 62.291 62.300 -0.157 0.000 0.860 111 V CB 1.485 33.238 31.823 -0.117 0.000 0.991 111 V HN 1.459 nan 8.190 nan 0.000 0.427 112 A N 6.039 128.790 122.820 -0.115 0.000 2.330 112 A HA 0.910 5.230 4.320 0.000 0.000 0.327 112 A C -0.227 177.359 177.584 0.002 0.000 1.155 112 A CA -0.699 51.296 52.037 -0.070 0.000 0.803 112 A CB 1.020 20.001 19.000 -0.031 0.000 1.208 112 A HN 0.823 nan 8.150 nan 0.000 0.477 113 R N 0.428 120.965 120.500 0.060 0.000 2.854 113 R HA 0.822 5.162 4.340 0.000 0.000 0.271 113 R C -0.814 175.614 176.300 0.214 0.000 0.994 113 R CA -0.633 55.550 56.100 0.138 0.000 0.945 113 R CB 2.539 32.958 30.300 0.198 0.000 1.194 113 R HN 0.911 nan 8.270 nan 0.000 0.476 114 A N 1.275 124.236 122.820 0.235 0.000 2.572 114 A HA 0.584 4.904 4.320 0.000 0.000 0.295 114 A C -2.139 175.494 177.584 0.082 0.000 1.072 114 A CA -0.564 51.534 52.037 0.102 0.000 0.691 114 A CB 1.726 20.756 19.000 0.050 0.000 1.291 114 A HN 0.708 nan 8.150 nan 0.000 0.404 115 Y N 0.662 120.663 120.300 -0.499 0.000 2.346 115 Y HA 0.518 5.068 4.550 0.001 0.000 0.332 115 Y C -0.410 175.176 175.900 -0.524 0.000 0.985 115 Y CA -0.718 57.022 58.100 -0.601 0.000 1.112 115 Y CB 1.626 39.212 38.460 -1.456 0.000 1.170 115 Y HN 1.013 nan 8.280 nan 0.000 0.447 116 C N 7.929 126.812 119.300 -0.695 0.000 2.319 116 C HA 0.257 4.717 4.460 0.000 0.000 0.335 116 C C 1.427 176.083 174.990 -0.557 0.000 1.274 116 C CA -0.298 58.452 59.018 -0.446 0.000 1.806 116 C CB -0.338 27.378 27.740 -0.042 0.000 2.329 116 C HN 1.053 nan 8.230 nan 0.000 0.524 117 N N 4.950 123.475 118.700 -0.291 0.000 2.272 117 N HA -0.171 4.569 4.740 0.000 0.000 0.185 117 N C 1.113 176.552 175.510 -0.118 0.000 1.014 117 N CA 1.781 54.764 53.050 -0.112 0.000 0.870 117 N CB -0.074 38.351 38.487 -0.103 0.000 0.975 117 N HN 0.710 nan 8.380 nan 0.000 0.433 118 I N 0.446 120.918 120.570 -0.163 0.000 2.729 118 I HA -0.026 4.145 4.170 0.000 0.000 0.256 118 I C 0.954 176.788 176.117 -0.471 0.000 1.115 118 I CA 0.794 61.873 61.300 -0.368 0.000 1.446 118 I CB -1.125 36.455 38.000 -0.700 0.000 1.176 118 I HN 0.136 nan 8.210 nan 0.000 0.446 119 H N 0.638 119.688 119.070 -0.033 0.000 2.517 119 H HA 0.452 5.008 4.556 -0.000 0.000 0.282 119 H C 1.195 176.517 175.328 -0.010 0.000 1.023 119 H CA 0.470 56.492 56.048 -0.043 0.000 1.169 119 H CB 0.094 29.737 29.762 -0.198 0.000 1.454 119 H HN 0.400 nan 8.280 nan 0.000 0.556 120 G N 0.374 109.021 108.800 -0.254 0.000 2.593 120 G HA2 -0.306 3.655 3.960 0.000 0.000 0.237 120 G HA3 -0.306 3.655 3.960 0.000 0.000 0.237 120 G C -0.698 173.979 174.900 -0.372 0.000 1.312 120 G CA -0.465 44.375 45.100 -0.433 0.000 0.896 120 G HN 0.580 nan 8.290 nan 0.000 0.574 121 H N -0.539 118.368 119.070 -0.271 0.000 2.580 121 H HA 0.504 5.060 4.556 0.000 0.000 0.322 121 H C -0.638 174.416 175.328 -0.456 0.000 1.082 121 H CA -0.534 55.449 56.048 -0.109 0.000 1.383 121 H CB 0.529 30.308 29.762 0.029 0.000 1.450 121 H HN 0.465 nan 8.280 nan 0.000 0.505 122 W N 4.182 125.505 121.300 0.039 0.000 3.032 122 W HA 0.333 4.992 4.660 -0.001 0.000 0.335 122 W C -1.013 175.445 176.519 -0.102 0.000 1.154 122 W CA -0.767 56.542 57.345 -0.059 0.000 1.204 122 W CB 1.531 30.988 29.460 -0.005 0.000 1.416 122 W HN 0.540 nan 8.180 nan 0.000 0.521 123 K N 0.938 121.393 120.400 0.092 0.000 2.533 123 K HA 1.004 5.324 4.320 0.000 0.000 0.272 123 K C -1.332 175.297 176.600 0.048 0.000 0.985 123 K CA -1.105 55.194 56.287 0.020 0.000 0.876 123 K CB 2.297 34.735 32.500 -0.104 0.000 1.452 123 K HN 0.564 nan 8.250 nan 0.000 0.439 124 A N 0.694 123.522 122.820 0.014 0.000 2.610 124 A HA 0.654 4.974 4.320 0.000 0.000 0.291 124 A C -1.826 175.739 177.584 -0.032 0.000 1.086 124 A CA -0.719 51.322 52.037 0.008 0.000 0.677 124 A CB 1.626 20.643 19.000 0.028 0.000 1.278 124 A HN 0.952 nan 8.150 nan 0.000 0.414 125 E N 0.257 120.436 120.200 -0.037 0.000 2.433 125 E HA 0.599 4.950 4.350 0.000 0.000 0.278 125 E C -1.084 175.486 176.600 -0.051 0.000 0.976 125 E CA -0.998 55.362 56.400 -0.066 0.000 0.793 125 E CB 1.380 31.040 29.700 -0.066 0.000 1.311 125 E HN 0.689 nan 8.360 nan 0.000 0.460 126 N N 0.000 118.658 118.700 -0.070 0.000 1.763 126 N HA 0.000 4.740 4.740 0.000 0.000 0.220 126 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 126 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667