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 2xce_1_E DATA FIRST_RESID 2 DATA SEQUENCE TMQIKIKYLD ETQTRISKIE QGDWIDLRAA EDVTIKKDEF KLVPLGVAME DATA SEQUENCE LPEGYEAHVV PRSSTYKNFG VIQTNSMGVI DESYKGDNDF WFFPAYALRD DATA SEQUENCE TEIKKGDRIC QFRIMKKMPA VELVEVEHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.669 174.700 -0.051 0.000 1.109 2 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 2 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 3 M N 2.809 122.361 119.600 -0.081 0.000 2.245 3 M HA 0.254 4.734 4.480 -0.000 0.000 0.344 3 M C 0.237 176.483 176.300 -0.089 0.000 1.170 3 M CA 0.030 55.265 55.300 -0.108 0.000 1.135 3 M CB 0.513 32.990 32.600 -0.205 0.000 1.574 3 M HN 0.435 nan 8.290 nan 0.000 0.452 4 Q N 3.688 123.444 119.800 -0.074 0.000 2.274 4 Q HA 0.610 4.949 4.340 -0.000 0.000 0.260 4 Q C -1.072 174.896 176.000 -0.054 0.000 0.974 4 Q CA -0.384 55.387 55.803 -0.053 0.000 0.876 4 Q CB 2.307 31.023 28.738 -0.036 0.000 1.297 4 Q HN 0.666 nan 8.270 nan 0.000 0.446 5 I N 1.664 122.210 120.570 -0.039 0.000 2.436 5 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 5 I C -0.137 175.954 176.117 -0.042 0.000 1.010 5 I CA -0.685 60.595 61.300 -0.033 0.000 1.098 5 I CB 1.671 39.668 38.000 -0.005 0.000 1.266 5 I HN 0.221 nan 8.210 nan 0.000 0.434 6 K N 6.549 126.917 120.400 -0.053 0.000 2.234 6 K HA 0.578 4.898 4.320 -0.000 0.000 0.282 6 K C -0.829 175.697 176.600 -0.123 0.000 1.039 6 K CA -0.435 55.812 56.287 -0.067 0.000 0.928 6 K CB 2.175 34.640 32.500 -0.059 0.000 1.039 6 K HN 0.492 nan 8.250 nan 0.000 0.470 7 I N 2.289 122.772 120.570 -0.145 0.000 2.498 7 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 7 I C -1.175 174.781 176.117 -0.268 0.000 1.032 7 I CA -0.633 60.496 61.300 -0.284 0.000 1.073 7 I CB 1.236 39.022 38.000 -0.357 0.000 1.251 7 I HN 0.465 nan 8.210 nan 0.000 0.426 8 K N 6.731 126.935 120.400 -0.327 0.000 2.292 8 K HA 0.410 4.729 4.320 -0.000 0.000 0.257 8 K C -1.794 174.691 176.600 -0.191 0.000 0.940 8 K CA -0.522 55.666 56.287 -0.165 0.000 0.811 8 K CB 1.260 33.696 32.500 -0.107 0.000 1.120 8 K HN 0.506 nan 8.250 nan 0.000 0.428 9 Y N 2.901 123.261 120.300 0.099 0.000 2.320 9 Y HA 0.049 4.599 4.550 -0.000 0.000 0.324 9 Y C 1.334 177.341 175.900 0.177 0.000 1.190 9 Y CA -0.601 57.576 58.100 0.128 0.000 1.215 9 Y CB 1.100 39.579 38.460 0.032 0.000 1.221 9 Y HN 0.596 nan 8.280 nan 0.000 0.486 10 L N 1.545 122.870 121.223 0.170 0.000 2.013 10 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 10 L C 0.123 176.961 176.870 -0.054 0.000 1.073 10 L CA 2.184 56.888 54.840 -0.227 0.000 0.753 10 L CB -0.582 41.221 42.059 -0.428 0.000 0.890 10 L HN 0.955 nan 8.230 nan 0.000 0.432 11 D N -4.539 115.876 120.400 0.024 0.000 2.768 11 D HA 0.096 4.736 4.640 -0.000 0.000 0.327 11 D C 0.416 176.723 176.300 0.013 0.000 1.302 11 D CA 0.019 54.027 54.000 0.013 0.000 0.897 11 D CB 0.024 40.806 40.800 -0.029 0.000 1.420 11 D HN 0.142 nan 8.370 nan 0.000 0.494 12 E N -1.029 119.163 120.200 -0.013 0.000 2.265 12 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 12 E C 1.309 177.870 176.600 -0.065 0.000 0.996 12 E CA 1.557 57.932 56.400 -0.041 0.000 0.832 12 E CB -0.576 29.105 29.700 -0.032 0.000 0.756 12 E HN 0.546 nan 8.360 nan 0.000 0.491 13 T N -1.716 112.808 114.554 -0.050 0.000 3.100 13 T HA -0.019 4.331 4.350 -0.000 0.000 0.253 13 T C 0.749 175.412 174.700 -0.060 0.000 1.118 13 T CA -0.288 61.781 62.100 -0.052 0.000 1.058 13 T CB 0.054 68.898 68.868 -0.039 0.000 0.953 13 T HN -0.082 nan 8.240 nan 0.000 0.515 14 Q N 2.516 122.279 119.800 -0.061 0.000 2.313 14 Q HA 0.215 4.554 4.340 -0.000 0.000 0.266 14 Q C -0.198 175.717 176.000 -0.141 0.000 0.989 14 Q CA 0.301 56.077 55.803 -0.045 0.000 0.890 14 Q CB 0.681 29.468 28.738 0.081 0.000 1.200 14 Q HN 0.242 nan 8.270 nan 0.000 0.396 15 T N 4.343 118.848 114.554 -0.082 0.000 2.769 15 T HA 0.120 4.469 4.350 -0.000 0.000 0.293 15 T C 0.428 175.042 174.700 -0.143 0.000 0.931 15 T CA -0.345 61.694 62.100 -0.101 0.000 1.139 15 T CB 0.145 68.989 68.868 -0.040 0.000 0.881 15 T HN 0.188 nan 8.240 nan 0.000 0.532 16 R N 2.595 122.932 120.500 -0.272 0.000 2.643 16 R HA 0.267 4.606 4.340 -0.000 0.000 0.270 16 R C 0.352 176.651 176.300 -0.002 0.000 1.061 16 R CA -0.611 55.296 56.100 -0.322 0.000 1.107 16 R CB -0.078 30.022 30.300 -0.333 0.000 0.999 16 R HN 0.606 nan 8.270 nan 0.000 0.460 17 I N 1.953 122.630 120.570 0.177 0.000 2.587 17 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 17 I C 0.513 176.681 176.117 0.085 0.000 1.134 17 I CA 0.577 61.962 61.300 0.143 0.000 1.410 17 I CB 0.441 38.547 38.000 0.177 0.000 1.392 17 I HN 0.510 nan 8.210 nan 0.000 0.545 18 S N 5.942 121.674 115.700 0.054 0.000 2.655 18 S HA 0.243 4.713 4.470 -0.000 0.000 0.265 18 S C 0.182 174.799 174.600 0.029 0.000 1.240 18 S CA -0.909 57.308 58.200 0.029 0.000 0.986 18 S CB 0.664 63.877 63.200 0.021 0.000 0.985 18 S HN 0.373 nan 8.310 nan 0.000 0.562 19 K N 1.056 121.467 120.400 0.017 0.000 2.524 19 K HA 0.113 4.433 4.320 -0.000 0.000 0.279 19 K C -0.485 176.121 176.600 0.010 0.000 0.993 19 K CA 0.180 56.474 56.287 0.012 0.000 1.030 19 K CB -0.121 32.383 32.500 0.007 0.000 0.891 19 K HN 0.322 nan 8.250 nan 0.000 0.488 20 I N 1.746 122.318 120.570 0.003 0.000 2.392 20 I HA 0.055 4.225 4.170 -0.000 0.000 0.295 20 I C 0.520 176.632 176.117 -0.008 0.000 0.985 20 I CA -0.609 60.688 61.300 -0.005 0.000 1.221 20 I CB 1.277 39.266 38.000 -0.019 0.000 1.366 20 I HN 0.495 nan 8.210 nan 0.000 0.467 21 E N 6.482 126.680 120.200 -0.004 0.000 2.223 21 E HA 0.111 4.461 4.350 -0.000 0.000 0.282 21 E C -0.789 175.805 176.600 -0.010 0.000 1.046 21 E CA -0.668 55.731 56.400 -0.001 0.000 0.857 21 E CB 0.617 30.323 29.700 0.009 0.000 1.055 21 E HN 0.365 nan 8.360 nan 0.000 0.409 22 Q N 2.685 122.478 119.800 -0.012 0.000 2.311 22 Q HA 0.140 4.479 4.340 -0.000 0.000 0.272 22 Q C 0.884 176.874 176.000 -0.017 0.000 1.012 22 Q CA 1.014 56.803 55.803 -0.023 0.000 0.891 22 Q CB 1.298 30.023 28.738 -0.021 0.000 1.201 22 Q HN 0.985 nan 8.270 nan 0.000 0.391 23 G N 3.082 111.859 108.800 -0.038 0.000 2.268 23 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.240 23 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.240 23 G C -0.058 174.838 174.900 -0.006 0.000 1.010 23 G CA 0.089 45.171 45.100 -0.030 0.000 0.618 23 G HN 0.577 nan 8.290 nan 0.000 0.516 24 D N 0.287 120.696 120.400 0.016 0.000 2.362 24 D HA 0.396 5.036 4.640 -0.000 0.000 0.242 24 D C 0.730 177.085 176.300 0.091 0.000 1.132 24 D CA -0.210 53.845 54.000 0.092 0.000 0.907 24 D CB 0.293 41.134 40.800 0.068 0.000 1.195 24 D HN 0.260 nan 8.370 nan 0.000 0.429 25 W N 0.917 122.169 121.300 -0.079 0.000 2.137 25 W HA 0.240 4.900 4.660 -0.000 0.000 0.344 25 W C 0.490 176.918 176.519 -0.152 0.000 1.286 25 W CA -0.155 57.114 57.345 -0.128 0.000 1.240 25 W CB 0.043 29.480 29.460 -0.039 0.000 1.141 25 W HN 0.107 nan 8.180 nan 0.000 0.579 26 I N 3.064 123.593 120.570 -0.068 0.000 2.378 26 I HA 0.090 4.260 4.170 -0.000 0.000 0.291 26 I C -0.255 175.960 176.117 0.164 0.000 0.992 26 I CA -0.985 60.281 61.300 -0.055 0.000 1.154 26 I CB 0.927 38.748 38.000 -0.299 0.000 1.315 26 I HN 0.128 nan 8.210 nan 0.000 0.448 27 D N 6.823 127.323 120.400 0.166 0.000 2.414 27 D HA 0.399 5.039 4.640 -0.000 0.000 0.242 27 D C -0.346 176.079 176.300 0.208 0.000 1.129 27 D CA 0.332 54.444 54.000 0.188 0.000 0.885 27 D CB 0.996 41.873 40.800 0.127 0.000 1.198 27 D HN 0.251 nan 8.370 nan 0.000 0.437 28 L N 2.123 123.469 121.223 0.205 0.000 2.342 28 L HA 0.538 4.878 4.340 -0.000 0.000 0.271 28 L C 0.426 177.335 176.870 0.066 0.000 1.008 28 L CA -0.920 54.014 54.840 0.157 0.000 0.818 28 L CB 1.768 43.948 42.059 0.200 0.000 1.296 28 L HN 0.085 nan 8.230 nan 0.000 0.427 29 R N 1.262 121.787 120.500 0.041 0.000 2.589 29 R HA 0.658 4.998 4.340 -0.000 0.000 0.293 29 R C -0.429 175.851 176.300 -0.032 0.000 0.963 29 R CA -0.851 55.237 56.100 -0.018 0.000 0.905 29 R CB 1.856 32.158 30.300 0.003 0.000 1.144 29 R HN 0.708 nan 8.270 nan 0.000 0.459 30 A N 1.568 124.326 122.820 -0.104 0.000 2.540 30 A HA 0.228 4.548 4.320 -0.000 0.000 0.239 30 A C 1.027 178.588 177.584 -0.040 0.000 1.061 30 A CA 0.496 52.480 52.037 -0.087 0.000 0.758 30 A CB 0.219 19.125 19.000 -0.157 0.000 0.991 30 A HN 0.953 nan 8.150 nan 0.000 0.502 31 A N 1.935 124.747 122.820 -0.012 0.000 2.178 31 A HA 0.362 4.682 4.320 -0.000 0.000 0.211 31 A C 0.692 178.259 177.584 -0.027 0.000 1.157 31 A CA 1.043 53.074 52.037 -0.010 0.000 0.780 31 A CB -0.212 18.783 19.000 -0.008 0.000 0.828 31 A HN 1.003 nan 8.150 nan 0.000 0.476 32 E N -0.967 119.214 120.200 -0.032 0.000 2.429 32 E HA 0.299 4.649 4.350 -0.000 0.000 0.280 32 E C -2.085 174.492 176.600 -0.038 0.000 1.068 32 E CA -1.024 55.356 56.400 -0.034 0.000 0.837 32 E CB 0.185 29.865 29.700 -0.032 0.000 1.357 32 E HN -0.056 nan 8.360 nan 0.000 0.455 33 D N 0.512 120.893 120.400 -0.033 0.000 2.382 33 D HA 0.370 5.009 4.640 -0.000 0.000 0.245 33 D C -0.625 175.657 176.300 -0.030 0.000 1.120 33 D CA 0.088 54.069 54.000 -0.031 0.000 0.890 33 D CB 1.537 42.324 40.800 -0.022 0.000 1.201 33 D HN 0.257 nan 8.370 nan 0.000 0.433 34 V N 2.153 122.048 119.914 -0.032 0.000 2.623 34 V HA 0.265 4.384 4.120 -0.000 0.000 0.304 34 V C -0.010 176.072 176.094 -0.021 0.000 1.054 34 V CA -0.779 61.504 62.300 -0.028 0.000 0.882 34 V CB 2.210 34.012 31.823 -0.034 0.000 1.002 34 V HN 0.475 nan 8.190 nan 0.000 0.424 35 T N 6.439 120.982 114.554 -0.018 0.000 2.767 35 T HA 0.707 5.057 4.350 -0.000 0.000 0.288 35 T C -0.262 174.428 174.700 -0.018 0.000 0.963 35 T CA -0.054 62.039 62.100 -0.012 0.000 1.019 35 T CB 0.559 69.422 68.868 -0.010 0.000 0.923 35 T HN 0.446 nan 8.240 nan 0.000 0.468 36 I N 2.896 123.458 120.570 -0.014 0.000 2.478 36 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 36 I C -0.329 175.775 176.117 -0.022 0.000 1.042 36 I CA -1.338 59.946 61.300 -0.026 0.000 1.067 36 I CB 1.843 39.824 38.000 -0.031 0.000 1.233 36 I HN 0.224 nan 8.210 nan 0.000 0.431 37 K N 4.209 124.591 120.400 -0.030 0.000 2.154 37 K HA 0.260 4.580 4.320 -0.000 0.000 0.264 37 K C -0.114 176.457 176.600 -0.048 0.000 1.008 37 K CA -0.663 55.609 56.287 -0.025 0.000 0.937 37 K CB 0.563 33.051 32.500 -0.019 0.000 1.002 37 K HN 0.418 nan 8.250 nan 0.000 0.469 38 K N 1.990 122.375 120.400 -0.024 0.000 2.530 38 K HA -0.178 4.142 4.320 -0.000 0.000 0.280 38 K C -0.660 175.897 176.600 -0.071 0.000 1.004 38 K CA 0.883 57.155 56.287 -0.024 0.000 1.071 38 K CB 0.042 32.555 32.500 0.022 0.000 0.876 38 K HN 0.590 nan 8.250 nan 0.000 0.487 39 D N 1.465 121.759 120.400 -0.177 0.000 3.090 39 D HA -0.144 4.496 4.640 -0.000 0.000 0.215 39 D C -0.926 175.180 176.300 -0.323 0.000 1.140 39 D CA 1.142 55.008 54.000 -0.224 0.000 0.937 39 D CB -0.648 40.186 40.800 0.058 0.000 1.108 39 D HN 0.592 nan 8.370 nan 0.000 0.420 40 E N -0.680 119.300 120.200 -0.367 0.000 2.207 40 E HA 0.634 4.984 4.350 -0.000 0.000 0.270 40 E C -0.725 175.747 176.600 -0.212 0.000 0.927 40 E CA -0.714 55.573 56.400 -0.189 0.000 0.799 40 E CB 1.317 30.967 29.700 -0.084 0.000 1.172 40 E HN 0.076 nan 8.360 nan 0.000 0.404 41 F N 2.187 122.050 119.950 -0.144 0.000 2.458 41 F HA 0.539 5.066 4.527 0.000 0.000 0.336 41 F C -0.800 175.003 175.800 0.005 0.000 1.114 41 F CA -0.451 57.537 58.000 -0.019 0.000 0.987 41 F CB 0.789 39.849 39.000 0.101 0.000 1.130 41 F HN 0.183 nan 8.300 nan 0.000 0.458 42 K N 6.678 126.615 120.400 -0.772 0.000 2.502 42 K HA 0.447 4.767 4.320 -0.000 0.000 0.257 42 K C -1.465 174.702 176.600 -0.722 0.000 0.938 42 K CA -0.936 54.989 56.287 -0.604 0.000 0.819 42 K CB 2.576 34.934 32.500 -0.237 0.000 1.333 42 K HN 0.602 nan 8.250 nan 0.000 0.434 43 L N 2.940 123.878 121.223 -0.474 0.000 2.342 43 L HA 0.199 4.539 4.340 -0.000 0.000 0.285 43 L C -0.168 176.678 176.870 -0.041 0.000 1.095 43 L CA -0.783 53.909 54.840 -0.246 0.000 0.843 43 L CB 0.484 42.326 42.059 -0.362 0.000 1.201 43 L HN 0.239 nan 8.230 nan 0.000 0.445 44 V N 6.423 126.396 119.914 0.097 0.000 2.427 44 V HA 0.158 4.278 4.120 -0.000 0.000 0.268 44 V C -1.643 174.573 176.094 0.203 0.000 1.046 44 V CA -1.380 60.993 62.300 0.123 0.000 0.970 44 V CB 0.721 32.630 31.823 0.144 0.000 1.001 44 V HN 0.587 nan 8.190 nan 0.000 0.476 45 P HA 0.165 nan 4.420 nan 0.000 0.271 45 P C 0.232 177.626 177.300 0.157 0.000 1.216 45 P CA -0.001 63.209 63.100 0.184 0.000 0.771 45 P CB 1.242 32.998 31.700 0.092 0.000 0.864 46 L N 1.566 122.919 121.223 0.216 0.000 2.693 46 L HA 0.255 4.595 4.340 -0.000 0.000 0.235 46 L C 1.665 178.603 176.870 0.114 0.000 1.127 46 L CA 0.543 55.477 54.840 0.156 0.000 0.914 46 L CB -0.398 41.786 42.059 0.209 0.000 1.193 46 L HN 0.685 nan 8.230 nan 0.000 0.502 47 G N 1.374 110.248 108.800 0.124 0.000 2.148 47 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.254 47 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.254 47 G C 0.153 175.143 174.900 0.151 0.000 0.981 47 G CA 0.323 45.464 45.100 0.068 0.000 0.670 47 G HN 0.312 nan 8.290 nan 0.000 0.528 48 V N -3.517 116.500 119.914 0.171 0.000 2.760 48 V HA 0.990 5.109 4.120 -0.000 0.000 0.309 48 V C -0.102 175.851 176.094 -0.235 0.000 1.077 48 V CA -0.433 61.777 62.300 -0.150 0.000 0.910 48 V CB 1.792 33.279 31.823 -0.560 0.000 1.008 48 V HN 1.847 nan 8.190 nan 0.000 0.424 49 A N 5.681 128.222 122.820 -0.466 0.000 2.365 49 A HA 1.009 5.328 4.320 -0.000 0.000 0.318 49 A C -0.634 176.660 177.584 -0.484 0.000 1.091 49 A CA -0.816 50.872 52.037 -0.582 0.000 0.763 49 A CB 1.911 20.327 19.000 -0.972 0.000 1.248 49 A HN 1.031 nan 8.150 nan 0.000 0.442 50 M N 1.103 120.536 119.600 -0.279 0.000 2.484 50 M HA 0.356 4.836 4.480 -0.000 0.000 0.289 50 M C -0.772 175.508 176.300 -0.034 0.000 1.206 50 M CA -0.226 54.960 55.300 -0.191 0.000 0.892 50 M CB 2.632 35.091 32.600 -0.236 0.000 1.712 50 M HN 0.842 nan 8.290 nan 0.000 0.462 51 E N 3.493 123.660 120.200 -0.055 0.000 2.063 51 E HA 0.490 4.840 4.350 -0.000 0.000 0.265 51 E C -1.483 175.125 176.600 0.012 0.000 0.919 51 E CA -0.359 56.032 56.400 -0.014 0.000 0.756 51 E CB 0.875 30.552 29.700 -0.038 0.000 1.120 51 E HN 0.583 nan 8.360 nan 0.000 0.414 52 L N 5.080 126.339 121.223 0.060 0.000 2.439 52 L HA 0.391 4.731 4.340 -0.000 0.000 0.261 52 L C -1.904 174.991 176.870 0.042 0.000 1.153 52 L CA -2.111 52.770 54.840 0.068 0.000 0.808 52 L CB 0.227 42.362 42.059 0.127 0.000 1.126 52 L HN 0.495 nan 8.230 nan 0.000 0.460 53 P HA 0.020 nan 4.420 nan 0.000 0.269 53 P C -0.704 176.673 177.300 0.128 0.000 1.215 53 P CA -0.369 62.725 63.100 -0.011 0.000 0.780 53 P CB 0.405 31.974 31.700 -0.220 0.000 0.898 54 E N 1.104 121.373 120.200 0.114 0.000 2.465 54 E HA 0.179 4.529 4.350 -0.000 0.000 0.260 54 E C 0.992 177.716 176.600 0.207 0.000 0.980 54 E CA 0.865 57.343 56.400 0.129 0.000 0.927 54 E CB -0.435 29.311 29.700 0.076 0.000 0.934 54 E HN 0.773 nan 8.360 nan 0.000 0.459 55 G N 3.069 111.939 108.800 0.117 0.000 2.143 55 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.249 55 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.249 55 G C -0.642 174.191 174.900 -0.111 0.000 0.981 55 G CA 0.386 45.492 45.100 0.010 0.000 0.665 55 G HN 0.492 nan 8.290 nan 0.000 0.528 56 Y N 0.445 120.736 120.300 -0.015 0.000 2.598 56 Y HA 0.639 5.189 4.550 -0.000 0.000 0.340 56 Y C 0.415 176.296 175.900 -0.032 0.000 1.038 56 Y CA -0.588 57.493 58.100 -0.031 0.000 1.100 56 Y CB 1.540 39.982 38.460 -0.029 0.000 1.281 56 Y HN 0.407 nan 8.280 nan 0.000 0.488 57 E N 0.764 121.014 120.200 0.083 0.000 2.393 57 E HA 0.887 5.236 4.350 -0.000 0.000 0.273 57 E C -1.742 174.836 176.600 -0.037 0.000 0.918 57 E CA -1.465 54.944 56.400 0.014 0.000 0.773 57 E CB 2.320 32.022 29.700 0.003 0.000 1.275 57 E HN 0.602 nan 8.360 nan 0.000 0.451 58 A N 1.679 124.475 122.820 -0.039 0.000 2.320 58 A HA 0.519 4.839 4.320 -0.000 0.000 0.334 58 A C -1.156 176.459 177.584 0.051 0.000 1.147 58 A CA -0.595 51.438 52.037 -0.008 0.000 0.820 58 A CB 0.529 19.598 19.000 0.116 0.000 1.218 58 A HN 0.706 nan 8.150 nan 0.000 0.482 59 H N -0.175 118.916 119.070 0.035 0.000 2.495 59 H HA 0.577 5.133 4.556 -0.000 0.000 0.348 59 H C -1.180 174.302 175.328 0.257 0.000 1.113 59 H CA -0.983 55.111 56.048 0.078 0.000 1.195 59 H CB 2.019 31.834 29.762 0.089 0.000 1.521 59 H HN 0.372 nan 8.280 nan 0.000 0.509 60 V N 4.336 124.482 119.914 0.387 0.000 2.483 60 V HA 0.318 4.438 4.120 -0.000 0.000 0.297 60 V C -0.280 176.049 176.094 0.392 0.000 1.027 60 V CA -0.744 61.820 62.300 0.440 0.000 0.855 60 V CB 1.583 33.565 31.823 0.265 0.000 0.995 60 V HN 0.597 nan 8.190 nan 0.000 0.424 61 V N 3.389 123.572 119.914 0.449 0.000 3.102 61 V HA 0.817 4.937 4.120 -0.000 0.000 0.312 61 V C -2.924 173.364 176.094 0.322 0.000 1.135 61 V CA -2.836 59.640 62.300 0.294 0.000 1.022 61 V CB 2.299 34.205 31.823 0.139 0.000 1.056 61 V HN 0.620 nan 8.190 nan 0.000 0.436 62 P HA 0.372 nan 4.420 nan 0.000 0.273 62 P C -0.657 176.737 177.300 0.156 0.000 1.250 62 P CA -0.346 62.943 63.100 0.314 0.000 0.793 62 P CB 0.382 32.289 31.700 0.345 0.000 1.011 63 R N 0.034 120.617 120.500 0.139 0.000 2.615 63 R HA 0.137 4.477 4.340 -0.000 0.000 0.270 63 R C 1.773 178.117 176.300 0.074 0.000 1.081 63 R CA 0.124 56.273 56.100 0.082 0.000 1.154 63 R CB 0.086 30.447 30.300 0.101 0.000 1.063 63 R HN 0.547 nan 8.270 nan 0.000 0.519 64 S N -0.017 115.701 115.700 0.029 0.000 2.402 64 S HA -0.199 4.270 4.470 -0.000 0.000 0.233 64 S C 1.589 176.221 174.600 0.053 0.000 1.030 64 S CA 1.630 59.850 58.200 0.033 0.000 1.003 64 S CB -0.263 62.940 63.200 0.004 0.000 0.813 64 S HN 0.699 nan 8.310 nan 0.000 0.477 65 S N -0.269 115.452 115.700 0.035 0.000 2.575 65 S HA 0.148 4.618 4.470 -0.000 0.000 0.215 65 S C 1.387 175.961 174.600 -0.043 0.000 0.966 65 S CA 0.362 58.554 58.200 -0.013 0.000 0.911 65 S CB -0.617 62.551 63.200 -0.052 0.000 0.780 65 S HN 0.478 nan 8.310 nan 0.000 0.514 66 T N 1.341 115.948 114.554 0.089 0.000 2.788 66 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 66 T C 1.234 176.013 174.700 0.131 0.000 1.044 66 T CA 1.572 63.796 62.100 0.207 0.000 1.139 66 T CB -0.491 68.545 68.868 0.281 0.000 0.867 66 T HN 0.673 nan 8.240 nan 0.000 0.454 67 Y N 2.022 122.369 120.300 0.079 0.000 2.133 67 Y HA -0.085 4.465 4.550 -0.000 0.000 0.287 67 Y C 2.590 178.482 175.900 -0.013 0.000 1.134 67 Y CA 1.591 59.733 58.100 0.069 0.000 1.133 67 Y CB -0.094 38.410 38.460 0.073 0.000 0.987 67 Y HN -0.121 nan 8.280 nan 0.000 0.502 68 K N 0.891 121.106 120.400 -0.308 0.000 2.032 68 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 68 K C 1.488 177.817 176.600 -0.451 0.000 1.048 68 K CA 2.287 58.350 56.287 -0.372 0.000 0.927 68 K CB -0.586 31.819 32.500 -0.159 0.000 0.712 68 K HN 0.571 nan 8.250 nan 0.000 0.441 69 N N -1.286 117.077 118.700 -0.561 0.000 2.216 69 N HA -0.071 4.668 4.740 -0.000 0.000 0.183 69 N C 0.822 175.795 175.510 -0.895 0.000 1.017 69 N CA 1.159 53.662 53.050 -0.912 0.000 0.861 69 N CB 0.060 37.621 38.487 -1.545 0.000 0.986 69 N HN 0.113 nan 8.380 nan 0.000 0.428 70 F N -1.882 117.979 119.950 -0.149 0.000 2.798 70 F HA 0.405 4.932 4.527 -0.000 0.000 0.328 70 F C 1.389 177.133 175.800 -0.094 0.000 1.098 70 F CA -0.228 57.708 58.000 -0.107 0.000 1.172 70 F CB 0.500 39.448 39.000 -0.087 0.000 1.072 70 F HN -0.076 nan 8.300 nan 0.000 0.555 71 G N 1.525 110.260 108.800 -0.109 0.000 2.153 71 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.252 71 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.252 71 G C -0.031 175.028 174.900 0.266 0.000 0.994 71 G CA 0.319 45.363 45.100 -0.093 0.000 0.698 71 G HN 0.658 nan 8.290 nan 0.000 0.521 72 V N -1.658 118.471 119.914 0.358 0.000 2.864 72 V HA 0.914 5.034 4.120 -0.000 0.000 0.314 72 V C 0.414 176.802 176.094 0.489 0.000 1.073 72 V CA -1.141 61.413 62.300 0.424 0.000 0.956 72 V CB 2.075 34.137 31.823 0.398 0.000 1.023 72 V HN 0.950 nan 8.190 nan 0.000 0.435 73 I N -0.062 120.765 120.570 0.428 0.000 2.863 73 I HA 0.640 4.810 4.170 -0.000 0.000 0.311 73 I C -0.301 175.985 176.117 0.281 0.000 1.026 73 I CA -0.878 60.628 61.300 0.343 0.000 1.077 73 I CB 1.956 40.081 38.000 0.207 0.000 1.262 73 I HN 0.803 nan 8.210 nan 0.000 0.461 74 Q N 1.835 121.709 119.800 0.122 0.000 2.398 74 Q HA 0.201 4.541 4.340 -0.000 0.000 0.251 74 Q C 0.771 176.732 176.000 -0.065 0.000 0.999 74 Q CA -0.254 55.420 55.803 -0.215 0.000 0.874 74 Q CB 1.339 29.901 28.738 -0.294 0.000 1.215 74 Q HN 0.949 nan 8.270 nan 0.000 0.470 75 T N 0.677 115.237 114.554 0.009 0.000 2.881 75 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 75 T C 0.989 175.678 174.700 -0.017 0.000 1.068 75 T CA 1.549 63.672 62.100 0.038 0.000 1.131 75 T CB -0.088 68.851 68.868 0.119 0.000 0.871 75 T HN 0.678 nan 8.240 nan 0.000 0.479 76 N N 0.356 119.039 118.700 -0.028 0.000 2.270 76 N HA 0.172 4.912 4.740 -0.000 0.000 0.198 76 N C 0.761 176.246 175.510 -0.043 0.000 1.117 76 N CA 0.541 53.569 53.050 -0.036 0.000 0.845 76 N CB 0.255 38.726 38.487 -0.026 0.000 0.980 76 N HN 0.423 nan 8.380 nan 0.000 0.486 77 S N -0.447 115.231 115.700 -0.036 0.000 2.260 77 S HA -0.281 4.189 4.470 -0.000 0.000 0.243 77 S C 0.050 174.653 174.600 0.006 0.000 1.065 77 S CA 1.512 59.704 58.200 -0.014 0.000 2.199 77 S CB -1.058 62.129 63.200 -0.021 0.000 1.307 77 S HN 0.664 nan 8.310 nan 0.000 0.497 78 M N 1.785 121.379 119.600 -0.010 0.000 2.151 78 M HA 0.549 5.029 4.480 -0.000 0.000 0.290 78 M C -0.085 176.195 176.300 -0.034 0.000 0.965 78 M CA -0.186 55.121 55.300 0.012 0.000 0.930 78 M CB 1.573 34.164 32.600 -0.014 0.000 1.560 78 M HN 0.483 nan 8.290 nan 0.000 0.438 79 G N 3.395 112.184 108.800 -0.018 0.000 2.432 79 G HA2 0.499 4.459 3.960 -0.000 0.000 0.257 79 G HA3 0.499 4.459 3.960 -0.000 0.000 0.257 79 G C -0.957 173.881 174.900 -0.104 0.000 1.238 79 G CA -0.391 44.651 45.100 -0.097 0.000 0.838 79 G HN 0.576 nan 8.290 nan 0.000 0.547 80 V N 3.898 123.715 119.914 -0.162 0.000 2.409 80 V HA 0.303 4.422 4.120 -0.000 0.000 0.291 80 V C -0.446 175.479 176.094 -0.281 0.000 1.020 80 V CA -0.803 61.425 62.300 -0.121 0.000 0.848 80 V CB 1.485 33.258 31.823 -0.083 0.000 0.990 80 V HN 0.534 nan 8.190 nan 0.000 0.430 81 I N 3.527 123.894 120.570 -0.337 0.000 2.371 81 I HA 0.349 4.519 4.170 -0.000 0.000 0.282 81 I C 0.075 176.044 176.117 -0.247 0.000 1.031 81 I CA -0.457 60.525 61.300 -0.530 0.000 1.180 81 I CB 1.042 38.465 38.000 -0.960 0.000 1.336 81 I HN 0.617 nan 8.210 nan 0.000 0.467 82 D N 4.217 124.518 120.400 -0.166 0.000 2.362 82 D HA 0.048 4.688 4.640 -0.000 0.000 0.242 82 D C 1.537 177.848 176.300 0.018 0.000 1.132 82 D CA -0.034 53.937 54.000 -0.047 0.000 0.907 82 D CB 1.293 42.074 40.800 -0.031 0.000 1.195 82 D HN 0.630 nan 8.370 nan 0.000 0.429 83 E N 0.486 120.710 120.200 0.040 0.000 2.171 83 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 83 E C 1.506 178.146 176.600 0.067 0.000 0.997 83 E CA 1.366 57.806 56.400 0.066 0.000 0.810 83 E CB -0.386 29.354 29.700 0.066 0.000 0.738 83 E HN 0.389 nan 8.360 nan 0.000 0.467 84 S N 0.099 115.836 115.700 0.061 0.000 2.474 84 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 84 S C 0.903 175.564 174.600 0.101 0.000 0.997 84 S CA 0.207 58.445 58.200 0.062 0.000 0.949 84 S CB -0.519 62.711 63.200 0.050 0.000 0.766 84 S HN 0.422 nan 8.310 nan 0.000 0.517 85 Y N 4.011 124.288 120.300 -0.038 0.000 2.623 85 Y HA 0.334 4.884 4.550 -0.000 0.000 0.341 85 Y C 1.027 176.921 175.900 -0.011 0.000 1.292 85 Y CA -0.899 57.175 58.100 -0.043 0.000 1.840 85 Y CB -0.477 37.916 38.460 -0.112 0.000 1.865 85 Y HN 0.432 nan 8.280 nan 0.000 0.440 86 K N 1.221 121.558 120.400 -0.106 0.000 2.533 86 K HA 0.372 4.692 4.320 -0.000 0.000 0.202 86 K C 0.647 177.137 176.600 -0.183 0.000 1.096 86 K CA -0.192 56.025 56.287 -0.117 0.000 1.056 86 K CB 0.172 32.650 32.500 -0.037 0.000 0.890 86 K HN 0.505 nan 8.250 nan 0.000 0.552 87 G N 1.059 109.710 108.800 -0.248 0.000 2.636 87 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.246 87 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.246 87 G C -0.194 174.534 174.900 -0.287 0.000 1.216 87 G CA -0.163 44.804 45.100 -0.222 0.000 0.854 87 G HN 0.189 nan 8.290 nan 0.000 0.572 88 D N -0.712 119.569 120.400 -0.199 0.000 2.310 88 D HA -0.067 4.573 4.640 -0.000 0.000 0.212 88 D C 1.417 177.574 176.300 -0.238 0.000 0.965 88 D CA 0.767 54.648 54.000 -0.197 0.000 0.879 88 D CB 0.204 40.957 40.800 -0.078 0.000 0.921 88 D HN 0.303 nan 8.370 nan 0.000 0.510 89 N N 0.258 118.838 118.700 -0.200 0.000 2.234 89 N HA 0.013 4.753 4.740 -0.000 0.000 0.227 89 N C -0.641 174.748 175.510 -0.202 0.000 1.151 89 N CA 0.001 53.010 53.050 -0.069 0.000 0.865 89 N CB 0.773 39.309 38.487 0.081 0.000 1.066 89 N HN 0.067 nan 8.380 nan 0.000 0.515 90 D N 0.894 120.963 120.400 -0.551 0.000 2.741 90 D HA 0.133 4.773 4.640 -0.000 0.000 0.233 90 D C -0.250 175.727 176.300 -0.539 0.000 1.160 90 D CA -0.104 53.414 54.000 -0.803 0.000 1.003 90 D CB -0.599 39.394 40.800 -1.346 0.000 1.064 90 D HN 0.052 nan 8.370 nan 0.000 0.503 91 F N 0.388 120.400 119.950 0.102 0.000 2.443 91 F HA 0.204 4.731 4.527 -0.000 0.000 0.353 91 F C 0.883 177.027 175.800 0.573 0.000 1.101 91 F CA -0.700 57.461 58.000 0.269 0.000 1.226 91 F CB 0.638 39.740 39.000 0.169 0.000 1.140 91 F HN 0.070 nan 8.300 nan 0.000 0.557 92 W N 4.306 125.788 121.300 0.305 0.000 2.215 92 W HA 0.476 5.136 4.660 -0.000 0.000 0.342 92 W C -0.397 176.223 176.519 0.169 0.000 1.237 92 W CA -1.153 56.261 57.345 0.114 0.000 1.283 92 W CB 0.128 29.572 29.460 -0.028 0.000 1.131 92 W HN 0.329 nan 8.180 nan 0.000 0.606 93 F N 0.172 120.339 119.950 0.362 0.000 2.685 93 F HA 0.689 5.216 4.527 -0.000 0.000 0.315 93 F C -1.809 174.147 175.800 0.261 0.000 1.126 93 F CA -2.222 55.934 58.000 0.260 0.000 0.950 93 F CB 1.407 40.513 39.000 0.177 0.000 1.360 93 F HN 0.137 nan 8.300 nan 0.000 0.469 94 F N 2.971 123.128 119.950 0.345 0.000 2.445 94 F HA 0.672 5.199 4.527 -0.000 0.000 0.348 94 F C -2.882 173.061 175.800 0.238 0.000 1.125 94 F CA -3.030 55.107 58.000 0.229 0.000 0.983 94 F CB 1.995 41.081 39.000 0.143 0.000 1.198 94 F HN 0.162 nan 8.300 nan 0.000 0.436 95 P HA 0.235 nan 4.420 nan 0.000 0.273 95 P C -1.105 176.095 177.300 -0.167 0.000 1.428 95 P CA 0.060 63.147 63.100 -0.021 0.000 0.995 95 P CB 0.668 32.518 31.700 0.250 0.000 1.286 96 A N 4.168 126.910 122.820 -0.130 0.000 2.276 96 A HA 0.467 4.787 4.320 -0.000 0.000 0.316 96 A C -1.266 176.421 177.584 0.172 0.000 1.229 96 A CA -0.577 51.550 52.037 0.149 0.000 0.851 96 A CB 0.274 19.479 19.000 0.342 0.000 1.165 96 A HN 0.465 nan 8.150 nan 0.000 0.513 97 Y N 2.583 123.029 120.300 0.242 0.000 2.328 97 Y HA 0.530 5.079 4.550 -0.000 0.000 0.337 97 Y C 0.302 176.330 175.900 0.214 0.000 0.966 97 Y CA -0.563 57.698 58.100 0.268 0.000 1.136 97 Y CB 1.286 39.903 38.460 0.262 0.000 1.170 97 Y HN 0.840 nan 8.280 nan 0.000 0.470 98 A N 6.982 129.742 122.820 -0.100 0.000 2.309 98 A HA 0.353 4.673 4.320 -0.000 0.000 0.290 98 A C 0.067 177.691 177.584 0.066 0.000 1.206 98 A CA -0.408 51.645 52.037 0.026 0.000 0.850 98 A CB 0.127 19.110 19.000 -0.029 0.000 1.118 98 A HN 1.064 nan 8.150 nan 0.000 0.523 99 L N 1.967 123.346 121.223 0.260 0.000 2.567 99 L HA 0.179 4.519 4.340 -0.000 0.000 0.225 99 L C 1.194 178.196 176.870 0.220 0.000 1.119 99 L CA 0.374 55.380 54.840 0.276 0.000 0.871 99 L CB -0.384 41.849 42.059 0.291 0.000 1.036 99 L HN 0.906 nan 8.230 nan 0.000 0.459 100 R N -2.338 118.270 120.500 0.180 0.000 2.734 100 R HA 0.364 4.704 4.340 -0.000 0.000 0.271 100 R C -1.438 174.897 176.300 0.059 0.000 1.021 100 R CA -1.010 55.156 56.100 0.109 0.000 0.893 100 R CB 0.846 31.211 30.300 0.109 0.000 1.244 100 R HN -0.285 nan 8.270 nan 0.000 0.464 101 D N 1.041 121.462 120.400 0.035 0.000 2.488 101 D HA 0.180 4.820 4.640 -0.000 0.000 0.238 101 D C -0.555 175.756 176.300 0.019 0.000 1.138 101 D CA 0.948 54.959 54.000 0.019 0.000 0.873 101 D CB 1.332 42.140 40.800 0.013 0.000 1.183 101 D HN 0.468 nan 8.370 nan 0.000 0.458 102 T N 1.548 116.114 114.554 0.019 0.000 2.916 102 T HA 0.256 4.606 4.350 -0.000 0.000 0.305 102 T C -1.426 173.289 174.700 0.024 0.000 1.119 102 T CA -0.779 61.338 62.100 0.027 0.000 1.008 102 T CB 1.115 70.015 68.868 0.053 0.000 1.129 102 T HN 0.088 nan 8.240 nan 0.000 0.480 103 E N 4.104 124.323 120.200 0.031 0.000 2.149 103 E HA 0.354 4.704 4.350 -0.000 0.000 0.255 103 E C -0.382 176.243 176.600 0.042 0.000 0.888 103 E CA -0.309 56.106 56.400 0.025 0.000 0.742 103 E CB 1.220 30.931 29.700 0.018 0.000 1.164 103 E HN 0.599 nan 8.360 nan 0.000 0.422 104 I N 2.741 123.321 120.570 0.017 0.000 2.519 104 I HA 0.103 4.272 4.170 -0.000 0.000 0.287 104 I C 0.645 176.740 176.117 -0.037 0.000 1.047 104 I CA -0.161 61.126 61.300 -0.022 0.000 1.381 104 I CB 0.656 38.599 38.000 -0.095 0.000 1.417 104 I HN -0.045 nan 8.210 nan 0.000 0.540 105 K N 5.518 125.889 120.400 -0.049 0.000 2.207 105 K HA 0.320 4.640 4.320 -0.000 0.000 0.255 105 K C -0.533 176.027 176.600 -0.067 0.000 0.941 105 K CA -1.081 55.184 56.287 -0.038 0.000 0.825 105 K CB 1.674 34.173 32.500 -0.002 0.000 1.119 105 K HN 0.423 nan 8.250 nan 0.000 0.430 106 K N 0.307 120.678 120.400 -0.048 0.000 2.511 106 K HA -0.105 4.215 4.320 -0.000 0.000 0.277 106 K C 0.786 177.360 176.600 -0.043 0.000 1.025 106 K CA 1.721 57.980 56.287 -0.046 0.000 1.112 106 K CB -0.178 32.303 32.500 -0.032 0.000 0.859 106 K HN 0.831 nan 8.250 nan 0.000 0.485 107 G N 3.160 111.931 108.800 -0.048 0.000 2.217 107 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.246 107 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.246 107 G C -0.405 174.460 174.900 -0.058 0.000 0.990 107 G CA 0.151 45.229 45.100 -0.037 0.000 0.627 107 G HN 0.736 nan 8.290 nan 0.000 0.522 108 D N 0.874 121.199 120.400 -0.125 0.000 2.458 108 D HA 0.293 4.933 4.640 -0.000 0.000 0.243 108 D C 1.055 177.193 176.300 -0.270 0.000 1.146 108 D CA 0.136 54.004 54.000 -0.220 0.000 0.877 108 D CB 0.388 40.873 40.800 -0.526 0.000 1.176 108 D HN 0.338 nan 8.370 nan 0.000 0.461 109 R N 2.889 123.324 120.500 -0.108 0.000 2.612 109 R HA 0.145 4.485 4.340 -0.000 0.000 0.273 109 R C 1.340 177.584 176.300 -0.094 0.000 1.376 109 R CA -0.103 55.970 56.100 -0.045 0.000 1.171 109 R CB -0.043 30.300 30.300 0.073 0.000 1.151 109 R HN 0.546 nan 8.270 nan 0.000 0.560 110 I N -1.654 118.723 120.570 -0.322 0.000 3.603 110 I HA 0.120 4.290 4.170 -0.000 0.000 0.297 110 I C 0.623 176.580 176.117 -0.267 0.000 1.269 110 I CA -0.248 60.776 61.300 -0.460 0.000 1.361 110 I CB 0.151 37.647 38.000 -0.841 0.000 1.063 110 I HN 0.402 nan 8.210 nan 0.000 0.448 111 C N 0.464 119.726 119.300 -0.064 0.000 3.284 111 C HA 0.745 5.205 4.460 -0.000 0.000 0.348 111 C C -1.236 173.901 174.990 0.244 0.000 1.448 111 C CA -0.623 58.478 59.018 0.138 0.000 1.223 111 C CB 1.345 29.250 27.740 0.274 0.000 1.588 111 C HN 0.653 nan 8.230 nan 0.000 0.451 112 Q N 0.880 120.902 119.800 0.369 0.000 2.418 112 Q HA 0.830 5.170 4.340 -0.000 0.000 0.282 112 Q C -1.370 175.083 176.000 0.756 0.000 1.044 112 Q CA -0.504 55.581 55.803 0.469 0.000 0.813 112 Q CB 2.405 31.354 28.738 0.353 0.000 1.428 112 Q HN 1.513 nan 8.270 nan 0.000 0.402 113 F N -0.581 119.688 119.950 0.532 0.000 2.613 113 F HA 0.852 5.378 4.527 -0.000 0.000 0.314 113 F C -1.363 174.356 175.800 -0.135 0.000 1.075 113 F CA -0.918 57.284 58.000 0.335 0.000 0.945 113 F CB 1.880 41.096 39.000 0.359 0.000 1.310 113 F HN 0.914 nan 8.300 nan 0.000 0.467 114 R N 3.021 123.119 120.500 -0.669 0.000 2.831 114 R HA 0.811 5.151 4.340 -0.000 0.000 0.266 114 R C -1.470 174.630 176.300 -0.333 0.000 1.051 114 R CA -1.034 54.530 56.100 -0.893 0.000 0.943 114 R CB 2.057 31.444 30.300 -1.522 0.000 1.228 114 R HN 0.997 nan 8.270 nan 0.000 0.467 115 I N -1.175 119.238 120.570 -0.261 0.000 2.676 115 I HA 0.644 4.814 4.170 -0.000 0.000 0.309 115 I C -0.654 175.375 176.117 -0.147 0.000 0.990 115 I CA -1.197 60.036 61.300 -0.113 0.000 1.168 115 I CB 2.029 40.044 38.000 0.025 0.000 1.343 115 I HN 0.712 nan 8.210 nan 0.000 0.482 116 M N 3.489 123.035 119.600 -0.091 0.000 2.470 116 M HA 0.385 4.865 4.480 -0.000 0.000 0.285 116 M C -1.113 175.109 176.300 -0.130 0.000 1.213 116 M CA -0.801 54.453 55.300 -0.076 0.000 0.901 116 M CB 2.464 34.905 32.600 -0.265 0.000 1.718 116 M HN 0.732 nan 8.290 nan 0.000 0.469 117 K N 3.029 123.209 120.400 -0.366 0.000 2.448 117 K HA 0.104 4.424 4.320 -0.000 0.000 0.278 117 K C -0.650 175.753 176.600 -0.327 0.000 1.009 117 K CA 0.459 56.315 56.287 -0.718 0.000 0.995 117 K CB 0.648 32.814 32.500 -0.557 0.000 0.917 117 K HN 0.530 nan 8.250 nan 0.000 0.481 118 K N 3.643 123.867 120.400 -0.293 0.000 2.276 118 K HA 0.035 4.355 4.320 -0.000 0.000 0.259 118 K C 0.468 177.004 176.600 -0.106 0.000 1.001 118 K CA -0.218 55.991 56.287 -0.131 0.000 0.927 118 K CB 0.457 32.900 32.500 -0.094 0.000 0.969 118 K HN 0.572 nan 8.250 nan 0.000 0.490 119 M N 0.652 120.219 119.600 -0.055 0.000 2.250 119 M HA 0.165 4.644 4.480 -0.000 0.000 0.325 119 M C -2.110 174.161 176.300 -0.048 0.000 1.084 119 M CA -1.057 54.218 55.300 -0.043 0.000 1.161 119 M CB -0.437 32.150 32.600 -0.022 0.000 1.481 119 M HN 0.220 nan 8.290 nan 0.000 0.449 120 P HA 0.187 nan 4.420 nan 0.000 0.271 120 P C -0.915 176.369 177.300 -0.027 0.000 1.244 120 P CA -0.252 62.827 63.100 -0.036 0.000 0.793 120 P CB 0.191 31.874 31.700 -0.028 0.000 0.984 121 A N 0.856 123.662 122.820 -0.023 0.000 2.520 121 A HA 0.434 4.754 4.320 -0.000 0.000 0.245 121 A C 0.165 177.740 177.584 -0.015 0.000 1.072 121 A CA 0.010 52.036 52.037 -0.018 0.000 0.761 121 A CB -0.631 18.360 19.000 -0.015 0.000 1.004 121 A HN 0.435 nan 8.150 nan 0.000 0.499 122 V N 0.457 120.363 119.914 -0.014 0.000 2.876 122 V HA 0.753 4.873 4.120 -0.000 0.000 0.312 122 V C -0.528 175.560 176.094 -0.010 0.000 1.085 122 V CA -0.809 61.484 62.300 -0.012 0.000 0.945 122 V CB 1.776 33.592 31.823 -0.012 0.000 1.017 122 V HN 0.938 nan 8.190 nan 0.000 0.428 123 E N 2.782 122.977 120.200 -0.009 0.000 2.133 123 E HA 0.547 4.897 4.350 -0.000 0.000 0.274 123 E C -1.553 175.042 176.600 -0.008 0.000 0.930 123 E CA -0.888 55.507 56.400 -0.008 0.000 0.770 123 E CB 1.642 31.337 29.700 -0.007 0.000 1.104 123 E HN 0.716 nan 8.360 nan 0.000 0.403 124 L N 4.659 125.876 121.223 -0.009 0.000 2.290 124 L HA 0.272 4.611 4.340 -0.000 0.000 0.284 124 L C -0.641 176.223 176.870 -0.010 0.000 1.078 124 L CA -0.288 54.546 54.840 -0.010 0.000 0.815 124 L CB 1.494 43.546 42.059 -0.011 0.000 1.162 124 L HN 0.384 nan 8.230 nan 0.000 0.435 125 V N 3.519 123.428 119.914 -0.009 0.000 2.409 125 V HA 0.272 4.392 4.120 -0.000 0.000 0.290 125 V C 0.123 176.210 176.094 -0.011 0.000 1.017 125 V CA -0.907 61.387 62.300 -0.009 0.000 0.841 125 V CB 1.526 33.345 31.823 -0.006 0.000 1.003 125 V HN 0.747 nan 8.190 nan 0.000 0.426 126 E N 4.007 124.198 120.200 -0.015 0.000 2.344 126 E HA 0.442 4.792 4.350 -0.000 0.000 0.270 126 E C -0.521 176.066 176.600 -0.021 0.000 1.021 126 E CA -0.258 56.129 56.400 -0.021 0.000 0.887 126 E CB 1.361 31.046 29.700 -0.024 0.000 0.997 126 E HN 0.637 nan 8.360 nan 0.000 0.429 127 V N 1.115 121.013 119.914 -0.027 0.000 3.001 127 V HA 0.351 4.471 4.120 -0.000 0.000 0.314 127 V C 0.509 176.564 176.094 -0.065 0.000 1.099 127 V CA -0.618 61.667 62.300 -0.026 0.000 0.989 127 V CB 1.883 33.703 31.823 -0.005 0.000 1.040 127 V HN 0.847 nan 8.190 nan 0.000 0.434 128 E N 0.146 120.299 120.200 -0.079 0.000 2.216 128 E HA 0.100 4.450 4.350 -0.000 0.000 0.192 128 E C -0.137 176.168 176.600 -0.491 0.000 0.988 128 E CA 0.872 57.133 56.400 -0.232 0.000 0.834 128 E CB 0.091 29.692 29.700 -0.164 0.000 0.772 128 E HN 0.762 nan 8.360 nan 0.000 0.479 129 H N -1.054 118.013 119.070 -0.004 0.000 2.961 129 H HA 0.364 4.919 4.556 -0.000 0.000 0.371 129 H C -0.457 174.869 175.328 -0.004 0.000 1.190 129 H CA -0.578 55.467 56.048 -0.004 0.000 1.138 129 H CB 1.505 31.264 29.762 -0.004 0.000 1.816 129 H HN -0.098 nan 8.280 nan 0.000 0.551 130 L N 0.000 121.298 121.223 0.125 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 54.882 54.840 0.070 0.000 0.813 130 L CB 0.000 42.083 42.059 0.039 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502