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 3bsz_1_C DATA FIRST_RESID 7 DATA SEQUENCE ESKCPLMVKV LDAVRGSPAI NVAVHVFRKA ADDTWEPFAS GKTSESGELH DATA SEQUENCE GLTTEEEFVE GIYKVEIDTK SYWKALGISP FHEHAEVVFT ANDSGPRRYT DATA SEQUENCE IAALLSPYSY STTAVVTNP 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.610 176.600 0.016 0.000 1.382 7 E CA 0.000 56.409 56.400 0.015 0.000 0.976 7 E CB 0.000 29.708 29.700 0.013 0.000 0.812 8 S N 1.311 117.023 115.700 0.020 0.000 3.047 8 S HA 0.441 4.911 4.470 -0.000 0.000 0.308 8 S C -0.611 174.002 174.600 0.022 0.000 1.245 8 S CA -1.191 57.021 58.200 0.021 0.000 1.109 8 S CB 0.278 63.494 63.200 0.027 0.000 1.417 8 S HN 0.560 nan 8.310 nan 0.000 0.555 9 K N 0.004 120.421 120.400 0.028 0.000 2.386 9 K HA 0.662 4.982 4.320 -0.000 0.000 0.249 9 K C -0.767 175.857 176.600 0.041 0.000 1.055 9 K CA -0.369 55.936 56.287 0.030 0.000 0.930 9 K CB 0.070 32.592 32.500 0.036 0.000 1.230 9 K HN 0.768 nan 8.250 nan 0.000 0.507 10 C N 0.810 120.135 119.300 0.042 0.000 2.892 10 C HA 0.200 4.660 4.460 -0.000 0.000 0.360 10 C C -1.477 173.541 174.990 0.047 0.000 1.054 10 C CA -1.389 57.653 59.018 0.039 0.000 1.326 10 C CB 0.808 28.564 27.740 0.027 0.000 1.806 10 C HN 0.695 nan 8.230 nan 0.000 0.490 11 P HA -0.098 nan 4.420 nan 0.000 0.222 11 P C 0.241 177.589 177.300 0.081 0.000 1.147 11 P CA 1.062 64.275 63.100 0.189 0.000 0.790 11 P CB 0.936 32.890 31.700 0.425 0.000 0.780 12 L N -0.384 120.760 121.223 -0.133 0.000 2.385 12 L HA 0.544 4.884 4.340 -0.000 0.000 0.273 12 L C -1.004 175.792 176.870 -0.124 0.000 0.990 12 L CA -0.886 53.815 54.840 -0.232 0.000 0.821 12 L CB 1.781 43.471 42.059 -0.615 0.000 1.279 12 L HN -0.226 nan 8.230 nan 0.000 0.412 13 M N 4.984 124.533 119.600 -0.085 0.000 2.378 13 M HA 0.479 4.959 4.480 -0.000 0.000 0.289 13 M C -1.478 174.781 176.300 -0.069 0.000 1.136 13 M CA -0.662 54.603 55.300 -0.057 0.000 0.917 13 M CB 2.599 35.183 32.600 -0.026 0.000 1.669 13 M HN 0.196 nan 8.290 nan 0.000 0.461 14 V N 2.605 122.477 119.914 -0.069 0.000 2.409 14 V HA 0.484 4.604 4.120 -0.000 0.000 0.290 14 V C -0.628 175.425 176.094 -0.069 0.000 1.017 14 V CA -0.671 61.583 62.300 -0.076 0.000 0.841 14 V CB 1.845 33.613 31.823 -0.092 0.000 1.003 14 V HN 0.759 nan 8.190 nan 0.000 0.426 15 K N 4.231 124.593 120.400 -0.063 0.000 2.207 15 K HA 0.871 5.191 4.320 -0.000 0.000 0.255 15 K C -1.195 175.361 176.600 -0.073 0.000 0.941 15 K CA -0.595 55.656 56.287 -0.061 0.000 0.825 15 K CB 2.207 34.681 32.500 -0.044 0.000 1.119 15 K HN 0.587 nan 8.250 nan 0.000 0.430 16 V N 1.951 121.807 119.914 -0.096 0.000 2.733 16 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 16 V C -1.287 174.723 176.094 -0.141 0.000 1.084 16 V CA -1.007 61.218 62.300 -0.125 0.000 0.905 16 V CB 1.293 33.000 31.823 -0.193 0.000 1.010 16 V HN 0.678 nan 8.190 nan 0.000 0.424 17 L N 3.012 124.175 121.223 -0.099 0.000 2.334 17 L HA 0.625 4.965 4.340 -0.000 0.000 0.276 17 L C -0.318 176.509 176.870 -0.072 0.000 1.014 17 L CA -0.537 54.258 54.840 -0.075 0.000 0.815 17 L CB 1.850 43.901 42.059 -0.014 0.000 1.268 17 L HN 0.705 nan 8.230 nan 0.000 0.428 18 D N 1.992 122.352 120.400 -0.068 0.000 2.402 18 D HA 0.223 4.863 4.640 -0.000 0.000 0.235 18 D C 0.936 177.347 176.300 0.184 0.000 1.226 18 D CA 0.015 54.027 54.000 0.019 0.000 0.918 18 D CB 1.757 42.597 40.800 0.067 0.000 1.043 18 D HN 0.651 nan 8.370 nan 0.000 0.506 19 A N 3.599 126.586 122.820 0.279 0.000 1.927 19 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 19 A C 2.195 179.931 177.584 0.253 0.000 1.185 19 A CA 1.667 53.862 52.037 0.262 0.000 0.639 19 A CB -0.392 18.779 19.000 0.286 0.000 0.820 19 A HN 0.502 nan 8.150 nan 0.000 0.451 20 V N -0.705 119.434 119.914 0.376 0.000 2.255 20 V HA -0.218 3.902 4.120 -0.000 0.000 0.243 20 V C 2.598 178.809 176.094 0.196 0.000 1.038 20 V CA 2.289 64.747 62.300 0.264 0.000 1.008 20 V CB -0.781 31.248 31.823 0.343 0.000 0.645 20 V HN 0.505 nan 8.190 nan 0.000 0.449 21 R N 0.296 120.926 120.500 0.217 0.000 2.115 21 R HA 0.082 4.422 4.340 -0.000 0.000 0.230 21 R C 1.475 177.836 176.300 0.102 0.000 1.111 21 R CA 0.946 57.131 56.100 0.141 0.000 0.976 21 R CB -0.548 29.834 30.300 0.136 0.000 0.870 21 R HN 0.668 nan 8.270 nan 0.000 0.445 22 G N 0.514 109.377 108.800 0.105 0.000 2.326 22 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.286 22 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.286 22 G C -0.197 174.736 174.900 0.055 0.000 1.096 22 G CA 0.356 45.499 45.100 0.072 0.000 1.003 22 G HN 0.526 nan 8.290 nan 0.000 0.503 23 S N -1.689 114.043 115.700 0.055 0.000 2.790 23 S HA 0.907 5.377 4.470 -0.000 0.000 0.292 23 S C -3.463 171.144 174.600 0.012 0.000 1.197 23 S CA -1.307 56.914 58.200 0.036 0.000 0.851 23 S CB 2.523 65.751 63.200 0.047 0.000 1.217 23 S HN 0.119 nan 8.310 nan 0.000 0.526 24 P HA 0.513 nan 4.420 nan 0.000 0.290 24 P C -1.257 175.997 177.300 -0.076 0.000 1.276 24 P CA -0.316 62.760 63.100 -0.041 0.000 0.808 24 P CB 0.967 32.650 31.700 -0.028 0.000 0.966 25 A N 4.155 126.845 122.820 -0.217 0.000 2.544 25 A HA 0.384 4.704 4.320 -0.000 0.000 0.301 25 A C 0.125 177.555 177.584 -0.257 0.000 1.368 25 A CA -0.107 51.627 52.037 -0.504 0.000 1.045 25 A CB -1.355 17.100 19.000 -0.908 0.000 1.129 25 A HN 0.435 nan 8.150 nan 0.000 0.540 26 I N 0.354 120.924 120.570 -0.000 0.000 2.428 26 I HA 0.481 4.651 4.170 -0.000 0.000 0.296 26 I C 0.757 176.922 176.117 0.080 0.000 0.985 26 I CA -0.849 60.468 61.300 0.028 0.000 1.260 26 I CB 0.533 38.555 38.000 0.037 0.000 1.389 26 I HN 0.565 nan 8.210 nan 0.000 0.484 27 N N 1.601 120.311 118.700 0.016 0.000 2.967 27 N HA -0.133 4.607 4.740 -0.000 0.000 0.241 27 N C -0.507 175.013 175.510 0.017 0.000 0.983 27 N CA 0.623 53.683 53.050 0.016 0.000 0.918 27 N CB -0.640 37.867 38.487 0.032 0.000 1.109 27 N HN 0.505 nan 8.380 nan 0.000 0.567 28 V N 1.344 121.247 119.914 -0.018 0.000 2.529 28 V HA 0.429 4.549 4.120 -0.000 0.000 0.292 28 V C 1.202 177.262 176.094 -0.057 0.000 1.028 28 V CA 0.224 62.497 62.300 -0.046 0.000 1.074 28 V CB 1.119 32.846 31.823 -0.159 0.000 0.958 28 V HN 0.332 nan 8.190 nan 0.000 0.481 29 A N 5.737 128.544 122.820 -0.023 0.000 2.331 29 A HA 0.734 5.054 4.320 -0.000 0.000 0.283 29 A C -0.403 177.154 177.584 -0.046 0.000 1.142 29 A CA -0.357 51.661 52.037 -0.032 0.000 0.812 29 A CB 0.768 19.804 19.000 0.061 0.000 1.074 29 A HN 0.710 nan 8.150 nan 0.000 0.497 30 V N 2.980 122.783 119.914 -0.184 0.000 2.962 30 V HA 0.572 4.692 4.120 -0.000 0.000 0.313 30 V C -0.621 175.179 176.094 -0.490 0.000 1.099 30 V CA -0.677 61.502 62.300 -0.202 0.000 0.971 30 V CB 2.030 33.734 31.823 -0.198 0.000 1.028 30 V HN 0.963 nan 8.190 nan 0.000 0.430 31 H N 1.226 120.146 119.070 -0.250 0.000 2.966 31 H HA 0.588 5.144 4.556 -0.000 0.000 0.347 31 H C -1.503 173.382 175.328 -0.738 0.000 1.048 31 H CA -0.309 55.477 56.048 -0.438 0.000 1.295 31 H CB 2.381 31.922 29.762 -0.367 0.000 1.744 31 H HN 0.434 nan 8.280 nan 0.000 0.513 32 V N 3.852 123.377 119.914 -0.649 0.000 2.815 32 V HA 0.564 4.684 4.120 -0.000 0.000 0.314 32 V C -0.452 175.210 176.094 -0.721 0.000 1.064 32 V CA -0.602 61.367 62.300 -0.551 0.000 0.952 32 V CB 1.914 33.686 31.823 -0.085 0.000 1.020 32 V HN 0.533 nan 8.190 nan 0.000 0.439 33 F N 0.887 120.887 119.950 0.084 0.000 2.726 33 F HA 0.753 5.280 4.527 -0.000 0.000 0.324 33 F C -0.051 175.787 175.800 0.062 0.000 1.140 33 F CA -1.046 57.041 58.000 0.145 0.000 0.964 33 F CB 2.065 41.117 39.000 0.087 0.000 1.399 33 F HN 0.254 nan 8.300 nan 0.000 0.491 34 R N 1.068 121.772 120.500 0.339 0.000 2.574 34 R HA 0.305 4.645 4.340 -0.000 0.000 0.288 34 R C -1.296 175.032 176.300 0.047 0.000 1.004 34 R CA -0.932 55.078 56.100 -0.151 0.000 0.895 34 R CB 2.043 32.022 30.300 -0.535 0.000 1.191 34 R HN 0.643 nan 8.270 nan 0.000 0.444 35 K N 2.956 123.244 120.400 -0.186 0.000 2.382 35 K HA 0.201 4.521 4.320 -0.000 0.000 0.286 35 K C -0.272 176.151 176.600 -0.296 0.000 1.062 35 K CA 0.029 56.020 56.287 -0.493 0.000 1.000 35 K CB 0.803 32.952 32.500 -0.586 0.000 0.954 35 K HN 0.638 nan 8.250 nan 0.000 0.470 36 A N 3.549 126.224 122.820 -0.242 0.000 2.445 36 A HA 0.467 4.787 4.320 -0.000 0.000 0.270 36 A C 0.234 177.724 177.584 -0.156 0.000 1.495 36 A CA 0.163 52.108 52.037 -0.153 0.000 0.840 36 A CB 0.027 18.968 19.000 -0.097 0.000 1.472 36 A HN 0.798 nan 8.150 nan 0.000 0.541 37 A N 0.060 122.814 122.820 -0.109 0.000 3.117 37 A HA 0.462 4.782 4.320 -0.000 0.000 0.255 37 A C 0.007 177.531 177.584 -0.099 0.000 1.583 37 A CA 0.658 52.638 52.037 -0.096 0.000 1.234 37 A CB -0.927 18.034 19.000 -0.066 0.000 1.076 37 A HN 0.780 nan 8.150 nan 0.000 0.653 38 D N -2.495 117.826 120.400 -0.133 0.000 2.599 38 D HA -0.040 4.600 4.640 -0.000 0.000 0.472 38 D C 0.085 176.282 176.300 -0.171 0.000 1.161 38 D CA 0.475 54.399 54.000 -0.127 0.000 1.048 38 D CB -0.845 39.892 40.800 -0.104 0.000 1.602 38 D HN 0.129 nan 8.370 nan 0.000 0.380 39 D N -0.336 119.920 120.400 -0.240 0.000 2.981 39 D HA -0.130 4.510 4.640 -0.000 0.000 0.203 39 D C -0.367 175.653 176.300 -0.467 0.000 1.049 39 D CA 1.365 55.164 54.000 -0.335 0.000 1.003 39 D CB -1.086 39.573 40.800 -0.234 0.000 1.085 39 D HN 0.368 nan 8.370 nan 0.000 0.432 40 T N -0.780 113.548 114.554 -0.377 0.000 2.770 40 T HA 0.382 4.732 4.350 -0.000 0.000 0.281 40 T C 0.178 174.609 174.700 -0.448 0.000 0.981 40 T CA 0.020 61.917 62.100 -0.337 0.000 0.955 40 T CB 0.734 69.503 68.868 -0.164 0.000 1.060 40 T HN 0.111 nan 8.240 nan 0.000 0.531 41 W N 1.325 122.527 121.300 -0.162 0.000 2.338 41 W HA 0.363 5.023 4.660 -0.000 0.000 0.315 41 W C 0.043 176.407 176.519 -0.258 0.000 1.005 41 W CA -0.642 56.570 57.345 -0.222 0.000 1.380 41 W CB 0.667 29.903 29.460 -0.374 0.000 1.235 41 W HN 0.548 nan 8.180 nan 0.000 0.409 42 E N 3.618 123.921 120.200 0.172 0.000 2.259 42 E HA 0.182 4.532 4.350 -0.000 0.000 0.281 42 E C -2.139 174.680 176.600 0.365 0.000 1.027 42 E CA -1.951 54.544 56.400 0.158 0.000 0.838 42 E CB 1.011 30.786 29.700 0.124 0.000 1.066 42 E HN -0.075 nan 8.360 nan 0.000 0.401 43 P HA -0.117 nan 4.420 nan 0.000 0.256 43 P C -0.575 176.977 177.300 0.421 0.000 1.189 43 P CA 0.542 63.974 63.100 0.552 0.000 0.808 43 P CB 0.023 31.919 31.700 0.328 0.000 0.793 44 F N 4.323 124.447 119.950 0.291 0.000 2.374 44 F HA 0.424 4.951 4.527 -0.000 0.000 0.291 44 F C 0.652 176.504 175.800 0.085 0.000 1.084 44 F CA 0.920 59.024 58.000 0.173 0.000 1.413 44 F CB 0.417 39.543 39.000 0.210 0.000 1.099 44 F HN 0.356 nan 8.300 nan 0.000 0.534 45 A N -0.804 122.044 122.820 0.048 0.000 2.592 45 A HA 0.481 4.801 4.320 -0.000 0.000 0.300 45 A C -1.064 176.442 177.584 -0.129 0.000 0.994 45 A CA -0.084 51.899 52.037 -0.090 0.000 0.707 45 A CB 0.048 18.946 19.000 -0.169 0.000 1.273 45 A HN 0.144 nan 8.150 nan 0.000 0.413 46 S N -0.504 115.087 115.700 -0.181 0.000 2.810 46 S HA 1.017 5.487 4.470 -0.000 0.000 0.315 46 S C 0.123 174.543 174.600 -0.300 0.000 1.138 46 S CA 0.648 58.629 58.200 -0.366 0.000 0.889 46 S CB 1.726 64.675 63.200 -0.417 0.000 1.236 46 S HN 2.760 nan 8.310 nan 0.000 0.548 47 G N 0.596 109.185 108.800 -0.352 0.000 2.324 47 G HA2 0.406 4.366 3.960 -0.000 0.000 0.293 47 G HA3 0.406 4.366 3.960 -0.000 0.000 0.293 47 G C -2.373 172.399 174.900 -0.214 0.000 1.297 47 G CA -0.753 44.206 45.100 -0.236 0.000 0.853 47 G HN 0.692 nan 8.290 nan 0.000 0.535 48 K N 0.266 120.569 120.400 -0.161 0.000 2.525 48 K HA 0.561 4.881 4.320 -0.000 0.000 0.254 48 K C 0.032 176.563 176.600 -0.114 0.000 0.934 48 K CA -0.602 55.611 56.287 -0.124 0.000 0.802 48 K CB 2.214 34.663 32.500 -0.086 0.000 1.295 48 K HN 1.004 nan 8.250 nan 0.000 0.433 49 T N -0.335 114.158 114.554 -0.102 0.000 2.946 49 T HA 0.012 4.362 4.350 -0.000 0.000 0.312 49 T C 0.663 175.324 174.700 -0.064 0.000 1.066 49 T CA -0.240 61.806 62.100 -0.089 0.000 1.138 49 T CB 0.421 69.233 68.868 -0.094 0.000 1.014 49 T HN 0.560 nan 8.240 nan 0.000 0.544 50 S N 2.256 117.927 115.700 -0.049 0.000 2.719 50 S HA 0.336 4.806 4.470 -0.000 0.000 0.285 50 S C 1.254 175.849 174.600 -0.008 0.000 1.137 50 S CA -0.931 57.256 58.200 -0.022 0.000 1.012 50 S CB 0.847 64.052 63.200 0.008 0.000 1.134 50 S HN 0.757 nan 8.310 nan 0.000 0.544 51 E N 1.135 121.336 120.200 0.003 0.000 2.108 51 E HA -0.182 4.168 4.350 -0.000 0.000 0.203 51 E C 2.248 178.848 176.600 0.001 0.000 1.022 51 E CA 1.942 58.344 56.400 0.004 0.000 0.823 51 E CB -0.969 28.735 29.700 0.008 0.000 0.744 51 E HN 0.670 nan 8.360 nan 0.000 0.456 52 S N -0.851 114.853 115.700 0.007 0.000 2.374 52 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 52 S C 1.763 176.355 174.600 -0.013 0.000 1.037 52 S CA 1.627 59.828 58.200 0.002 0.000 1.024 52 S CB -0.237 62.973 63.200 0.016 0.000 0.861 52 S HN 0.626 nan 8.310 nan 0.000 0.456 53 G N 0.440 109.226 108.800 -0.024 0.000 2.218 53 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 53 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 53 G C -0.027 174.838 174.900 -0.057 0.000 0.994 53 G CA 0.124 45.191 45.100 -0.055 0.000 0.637 53 G HN 0.506 nan 8.290 nan 0.000 0.505 54 E N -0.510 119.676 120.200 -0.024 0.000 2.869 54 E HA 0.732 5.082 4.350 -0.000 0.000 0.258 54 E C -0.341 176.246 176.600 -0.022 0.000 1.354 54 E CA -0.446 55.948 56.400 -0.011 0.000 1.065 54 E CB 0.934 30.653 29.700 0.033 0.000 1.215 54 E HN 0.195 nan 8.360 nan 0.000 0.659 55 L N 2.082 123.297 121.223 -0.013 0.000 2.676 55 L HA 0.257 4.597 4.340 -0.000 0.000 0.262 55 L C -1.868 174.973 176.870 -0.049 0.000 0.965 55 L CA -0.280 54.509 54.840 -0.085 0.000 0.920 55 L CB 0.736 42.727 42.059 -0.114 0.000 1.260 55 L HN 0.733 nan 8.230 nan 0.000 0.422 56 H N 1.950 120.981 119.070 -0.065 0.000 2.572 56 H HA 0.800 5.356 4.556 -0.000 0.000 0.359 56 H C 0.650 175.944 175.328 -0.057 0.000 1.134 56 H CA -0.067 55.946 56.048 -0.058 0.000 1.187 56 H CB 2.046 31.781 29.762 -0.045 0.000 1.597 56 H HN 0.756 nan 8.280 nan 0.000 0.524 57 G N 1.670 110.489 108.800 0.032 0.000 2.159 57 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.227 57 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.227 57 G C 0.836 175.702 174.900 -0.058 0.000 0.986 57 G CA 0.169 45.267 45.100 -0.004 0.000 0.651 57 G HN 0.650 nan 8.290 nan 0.000 0.523 58 L N -0.545 120.630 121.223 -0.080 0.000 2.021 58 L HA -0.023 4.317 4.340 -0.000 0.000 0.215 58 L C 1.972 178.789 176.870 -0.089 0.000 1.074 58 L CA 2.506 57.289 54.840 -0.095 0.000 0.760 58 L CB -0.415 41.589 42.059 -0.091 0.000 0.889 58 L HN 0.577 nan 8.230 nan 0.000 0.433 59 T N -3.552 110.973 114.554 -0.048 0.000 2.572 59 T HA 0.360 4.710 4.350 -0.000 0.000 0.274 59 T C -0.669 174.055 174.700 0.041 0.000 0.949 59 T CA 0.049 62.142 62.100 -0.012 0.000 1.126 59 T CB 1.768 70.718 68.868 0.137 0.000 1.478 59 T HN 0.116 nan 8.240 nan 0.000 0.492 60 T N -0.827 113.797 114.554 0.115 0.000 2.901 60 T HA 0.438 4.788 4.350 -0.000 0.000 0.293 60 T C 0.389 175.206 174.700 0.195 0.000 1.084 60 T CA -0.230 61.941 62.100 0.119 0.000 1.008 60 T CB 1.629 70.547 68.868 0.083 0.000 1.170 60 T HN 0.659 nan 8.240 nan 0.000 0.509 61 E N 0.561 120.854 120.200 0.156 0.000 2.396 61 E HA -0.125 4.225 4.350 -0.000 0.000 0.200 61 E C 1.196 177.892 176.600 0.161 0.000 1.023 61 E CA 1.165 57.667 56.400 0.170 0.000 0.857 61 E CB 0.252 30.020 29.700 0.113 0.000 0.775 61 E HN 0.677 nan 8.360 nan 0.000 0.525 62 E N 0.219 120.511 120.200 0.152 0.000 2.207 62 E HA -0.008 4.342 4.350 -0.000 0.000 0.197 62 E C 1.856 178.562 176.600 0.176 0.000 0.914 62 E CA -0.164 56.315 56.400 0.132 0.000 0.914 62 E CB 0.236 29.990 29.700 0.090 0.000 0.893 62 E HN 0.078 nan 8.360 nan 0.000 0.479 63 E N 0.435 120.750 120.200 0.191 0.000 2.058 63 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 63 E C 0.103 176.994 176.600 0.485 0.000 0.997 63 E CA 0.582 57.123 56.400 0.235 0.000 0.801 63 E CB -0.066 29.701 29.700 0.112 0.000 0.746 63 E HN 0.016 nan 8.360 nan 0.000 0.450 64 F N 2.364 122.526 119.950 0.353 0.000 2.504 64 F HA 0.041 4.568 4.527 -0.000 0.000 0.365 64 F C 0.159 176.073 175.800 0.190 0.000 1.140 64 F CA -0.524 57.699 58.000 0.373 0.000 1.077 64 F CB -0.126 38.977 39.000 0.171 0.000 1.106 64 F HN -0.250 nan 8.300 nan 0.000 0.578 65 V N 3.030 122.989 119.914 0.074 0.000 3.284 65 V HA 0.534 4.654 4.120 -0.000 0.000 0.309 65 V C 0.170 176.152 176.094 -0.187 0.000 1.190 65 V CA -1.156 61.101 62.300 -0.071 0.000 1.038 65 V CB 1.124 32.993 31.823 0.076 0.000 1.198 65 V HN 0.627 nan 8.190 nan 0.000 0.465 66 E N -0.120 120.014 120.200 -0.110 0.000 2.422 66 E HA 0.475 4.825 4.350 -0.000 0.000 0.260 66 E C 0.083 176.692 176.600 0.016 0.000 1.108 66 E CA 0.910 57.260 56.400 -0.083 0.000 0.943 66 E CB 0.564 30.233 29.700 -0.051 0.000 0.961 66 E HN 1.533 nan 8.360 nan 0.000 0.443 67 G N 1.675 110.493 108.800 0.030 0.000 2.326 67 G HA2 0.075 4.035 3.960 -0.000 0.000 0.413 67 G HA3 0.075 4.035 3.960 -0.000 0.000 0.413 67 G C -1.511 173.404 174.900 0.024 0.000 1.444 67 G CA -0.809 44.268 45.100 -0.038 0.000 1.002 67 G HN 0.418 nan 8.290 nan 0.000 0.649 68 I N 1.107 121.622 120.570 -0.092 0.000 2.342 68 I HA 0.576 4.746 4.170 -0.000 0.000 0.291 68 I C -0.137 175.960 176.117 -0.033 0.000 1.010 68 I CA -0.495 60.781 61.300 -0.040 0.000 1.308 68 I CB 0.591 38.582 38.000 -0.015 0.000 1.400 68 I HN 0.441 nan 8.210 nan 0.000 0.488 69 Y N 4.259 124.318 120.300 -0.401 0.000 2.621 69 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 69 Y C 0.156 175.842 175.900 -0.358 0.000 1.074 69 Y CA -1.274 56.634 58.100 -0.320 0.000 1.149 69 Y CB 1.353 39.516 38.460 -0.495 0.000 1.302 69 Y HN 0.386 nan 8.280 nan 0.000 0.501 70 K N 1.092 121.398 120.400 -0.156 0.000 2.613 70 K HA 0.651 4.971 4.320 -0.000 0.000 0.248 70 K C -2.336 174.143 176.600 -0.202 0.000 0.959 70 K CA -0.461 55.641 56.287 -0.308 0.000 0.855 70 K CB 1.167 33.117 32.500 -0.918 0.000 1.143 70 K HN 0.487 nan 8.250 nan 0.000 0.437 71 V N 3.424 123.310 119.914 -0.047 0.000 2.370 71 V HA 0.312 4.432 4.120 -0.000 0.000 0.279 71 V C -0.277 175.770 176.094 -0.078 0.000 1.029 71 V CA -0.643 61.612 62.300 -0.074 0.000 0.870 71 V CB 1.259 33.100 31.823 0.031 0.000 0.984 71 V HN 0.823 nan 8.190 nan 0.000 0.451 72 E N 4.749 124.876 120.200 -0.123 0.000 2.101 72 E HA 0.431 4.781 4.350 -0.000 0.000 0.260 72 E C -0.833 175.741 176.600 -0.044 0.000 0.897 72 E CA -0.562 55.801 56.400 -0.062 0.000 0.744 72 E CB 1.020 30.673 29.700 -0.079 0.000 1.140 72 E HN 0.670 nan 8.360 nan 0.000 0.419 73 I N 3.801 124.343 120.570 -0.048 0.000 2.436 73 I HA -0.021 4.149 4.170 -0.000 0.000 0.289 73 I C 0.406 176.513 176.117 -0.016 0.000 1.083 73 I CA -0.082 61.182 61.300 -0.061 0.000 1.372 73 I CB 0.401 38.335 38.000 -0.110 0.000 1.408 73 I HN 0.500 nan 8.210 nan 0.000 0.516 74 D N 5.201 125.604 120.400 0.005 0.000 2.541 74 D HA -0.048 4.592 4.640 -0.000 0.000 0.231 74 D C 1.499 177.834 176.300 0.058 0.000 1.163 74 D CA 0.044 54.071 54.000 0.045 0.000 1.077 74 D CB 0.558 41.393 40.800 0.058 0.000 1.110 74 D HN 0.683 nan 8.370 nan 0.000 0.499 75 T N 0.865 115.473 114.554 0.089 0.000 2.770 75 T HA -0.180 4.170 4.350 -0.000 0.000 0.263 75 T C 1.827 176.697 174.700 0.283 0.000 1.039 75 T CA 1.073 63.265 62.100 0.153 0.000 1.142 75 T CB -0.211 68.786 68.868 0.214 0.000 0.868 75 T HN 0.329 nan 8.240 nan 0.000 0.435 76 K N 0.981 121.539 120.400 0.263 0.000 2.015 76 K HA -0.134 4.186 4.320 -0.000 0.000 0.216 76 K C 2.439 179.167 176.600 0.213 0.000 1.052 76 K CA 1.988 58.432 56.287 0.262 0.000 0.937 76 K CB -0.579 32.024 32.500 0.172 0.000 0.719 76 K HN 0.383 nan 8.250 nan 0.000 0.446 77 S N -0.132 115.652 115.700 0.141 0.000 2.500 77 S HA -0.140 4.330 4.470 -0.000 0.000 0.239 77 S C 1.224 175.870 174.600 0.077 0.000 0.989 77 S CA 0.894 59.150 58.200 0.094 0.000 0.951 77 S CB -0.376 62.866 63.200 0.069 0.000 0.759 77 S HN 0.392 nan 8.310 nan 0.000 0.523 78 Y N 0.818 121.079 120.300 -0.066 0.000 2.174 78 Y HA -0.013 4.537 4.550 -0.000 0.000 0.273 78 Y C 1.775 177.573 175.900 -0.171 0.000 1.087 78 Y CA 0.669 58.630 58.100 -0.232 0.000 1.078 78 Y CB -1.013 37.137 38.460 -0.516 0.000 1.010 78 Y HN 0.182 nan 8.280 nan 0.000 0.478 79 W N 1.266 122.612 121.300 0.077 0.000 2.289 79 W HA -0.301 4.359 4.660 -0.000 0.000 0.331 79 W C 2.667 179.153 176.519 -0.054 0.000 1.283 79 W CA 2.051 59.385 57.345 -0.018 0.000 1.252 79 W CB -0.738 28.797 29.460 0.124 0.000 1.153 79 W HN 0.014 nan 8.180 nan 0.000 0.467 80 K N -0.003 120.548 120.400 0.252 0.000 2.052 80 K HA -0.303 4.017 4.320 -0.000 0.000 0.215 80 K C 2.201 178.832 176.600 0.052 0.000 1.053 80 K CA 2.023 58.393 56.287 0.138 0.000 0.934 80 K CB -0.728 31.843 32.500 0.118 0.000 0.717 80 K HN 0.185 nan 8.250 nan 0.000 0.450 81 A N 1.050 123.868 122.820 -0.003 0.000 1.927 81 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 81 A C 2.033 179.566 177.584 -0.084 0.000 1.185 81 A CA 1.578 53.583 52.037 -0.053 0.000 0.639 81 A CB -0.584 18.365 19.000 -0.086 0.000 0.820 81 A HN 0.319 nan 8.150 nan 0.000 0.451 82 L N -1.971 119.162 121.223 -0.149 0.000 2.109 82 L HA 0.195 4.535 4.340 -0.000 0.000 0.207 82 L C 1.773 178.627 176.870 -0.026 0.000 1.086 82 L CA 2.396 57.157 54.840 -0.131 0.000 0.760 82 L CB -0.172 41.751 42.059 -0.226 0.000 0.910 82 L HN 0.672 nan 8.230 nan 0.000 0.437 83 G N -2.274 106.543 108.800 0.028 0.000 2.870 83 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.216 83 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.216 83 G C -0.044 174.901 174.900 0.075 0.000 0.973 83 G CA -0.022 45.106 45.100 0.047 0.000 0.807 83 G HN 0.175 nan 8.290 nan 0.000 0.573 84 I N 1.460 122.108 120.570 0.130 0.000 2.664 84 I HA 0.579 4.749 4.170 -0.000 0.000 0.308 84 I C 0.586 176.779 176.117 0.126 0.000 0.984 84 I CA -0.814 60.551 61.300 0.109 0.000 1.213 84 I CB 2.015 40.074 38.000 0.098 0.000 1.379 84 I HN -0.076 nan 8.210 nan 0.000 0.501 85 S N 5.462 121.216 115.700 0.091 0.000 3.170 85 S HA 0.278 4.748 4.470 -0.000 0.000 0.257 85 S C -2.122 172.586 174.600 0.179 0.000 1.284 85 S CA -1.135 57.140 58.200 0.126 0.000 0.973 85 S CB -0.583 62.682 63.200 0.109 0.000 1.330 85 S HN 0.446 nan 8.310 nan 0.000 0.493 86 P HA -0.012 nan 4.420 nan 0.000 0.270 86 P C 0.412 177.802 177.300 0.150 0.000 1.221 86 P CA -0.278 62.889 63.100 0.113 0.000 0.788 86 P CB 0.559 32.369 31.700 0.184 0.000 0.904 87 F N 0.276 120.083 119.950 -0.240 0.000 2.343 87 F HA 0.128 4.655 4.527 -0.000 0.000 0.286 87 F C 1.217 176.825 175.800 -0.320 0.000 1.057 87 F CA 0.491 58.167 58.000 -0.540 0.000 1.365 87 F CB -0.632 37.512 39.000 -1.427 0.000 1.114 87 F HN 0.209 nan 8.300 nan 0.000 0.545 88 H N 1.889 120.692 119.070 -0.447 0.000 2.848 88 H HA 0.075 4.631 4.556 -0.000 0.000 0.317 88 H C 1.249 176.431 175.328 -0.243 0.000 1.046 88 H CA 0.399 56.181 56.048 -0.445 0.000 1.470 88 H CB 1.248 30.951 29.762 -0.098 0.000 1.483 88 H HN 0.260 nan 8.280 nan 0.000 0.548 89 E N 2.393 122.495 120.200 -0.164 0.000 2.118 89 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 89 E C 0.128 176.791 176.600 0.105 0.000 0.992 89 E CA 1.295 57.675 56.400 -0.034 0.000 0.804 89 E CB 0.308 29.987 29.700 -0.034 0.000 0.741 89 E HN 0.871 nan 8.360 nan 0.000 0.458 90 H N -4.190 114.875 119.070 -0.008 0.000 2.984 90 H HA 0.506 5.062 4.556 -0.000 0.000 0.298 90 H C -1.629 173.607 175.328 -0.154 0.000 1.378 90 H CA -0.686 55.336 56.048 -0.043 0.000 1.241 90 H CB 0.042 29.782 29.762 -0.036 0.000 1.894 90 H HN 0.006 nan 8.280 nan 0.000 0.511 91 A N 1.754 124.482 122.820 -0.153 0.000 2.312 91 A HA 0.577 4.897 4.320 -0.000 0.000 0.326 91 A C -0.319 177.190 177.584 -0.126 0.000 1.172 91 A CA -0.597 51.142 52.037 -0.497 0.000 0.821 91 A CB 1.075 19.452 19.000 -1.037 0.000 1.166 91 A HN 0.672 nan 8.150 nan 0.000 0.493 92 E N 0.111 120.273 120.200 -0.064 0.000 2.359 92 E HA 0.656 5.006 4.350 -0.000 0.000 0.266 92 E C -1.579 175.063 176.600 0.070 0.000 0.920 92 E CA -0.900 55.524 56.400 0.041 0.000 0.788 92 E CB 2.532 32.286 29.700 0.090 0.000 1.279 92 E HN 0.345 nan 8.360 nan 0.000 0.438 93 V N 1.475 121.442 119.914 0.087 0.000 2.612 93 V HA 0.357 4.477 4.120 -0.000 0.000 0.301 93 V C -0.971 175.280 176.094 0.261 0.000 1.059 93 V CA -0.859 61.553 62.300 0.186 0.000 0.886 93 V CB 1.672 33.610 31.823 0.191 0.000 1.007 93 V HN 0.514 nan 8.190 nan 0.000 0.426 94 V N 3.202 123.297 119.914 0.303 0.000 2.577 94 V HA 0.951 5.071 4.120 -0.000 0.000 0.303 94 V C -0.963 175.329 176.094 0.330 0.000 1.042 94 V CA -0.604 61.828 62.300 0.219 0.000 0.872 94 V CB 1.455 33.379 31.823 0.168 0.000 0.998 94 V HN 0.862 nan 8.190 nan 0.000 0.423 95 F N 0.767 120.806 119.950 0.148 0.000 2.715 95 F HA 0.870 5.397 4.527 -0.000 0.000 0.318 95 F C -0.240 175.642 175.800 0.137 0.000 1.141 95 F CA -1.168 56.912 58.000 0.132 0.000 0.950 95 F CB 1.172 40.247 39.000 0.125 0.000 1.374 95 F HN 0.293 nan 8.300 nan 0.000 0.477 96 T N 2.120 116.777 114.554 0.172 0.000 2.811 96 T HA 0.652 5.002 4.350 -0.000 0.000 0.309 96 T C 0.193 174.955 174.700 0.102 0.000 1.005 96 T CA -0.249 61.894 62.100 0.073 0.000 0.955 96 T CB 0.168 69.094 68.868 0.096 0.000 0.970 96 T HN 0.894 nan 8.240 nan 0.000 0.496 97 A N 3.720 126.495 122.820 -0.074 0.000 2.445 97 A HA 0.347 4.667 4.320 -0.000 0.000 0.242 97 A C 0.838 178.265 177.584 -0.262 0.000 1.075 97 A CA -0.579 51.272 52.037 -0.310 0.000 0.777 97 A CB -0.444 18.105 19.000 -0.752 0.000 1.013 97 A HN 0.902 nan 8.150 nan 0.000 0.493 98 N N 0.971 119.509 118.700 -0.270 0.000 2.718 98 N HA -0.228 4.512 4.740 -0.000 0.000 0.268 98 N C 0.671 176.172 175.510 -0.015 0.000 0.965 98 N CA 1.097 54.110 53.050 -0.063 0.000 0.817 98 N CB -0.383 37.984 38.487 -0.200 0.000 0.914 98 N HN 0.800 nan 8.380 nan 0.000 0.558 99 D N -1.082 119.352 120.400 0.056 0.000 2.107 99 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 99 D C 0.809 177.135 176.300 0.045 0.000 0.978 99 D CA 1.371 55.398 54.000 0.046 0.000 0.852 99 D CB -0.575 40.269 40.800 0.073 0.000 1.008 99 D HN 0.342 nan 8.370 nan 0.000 0.458 100 S N 0.138 115.877 115.700 0.065 0.000 3.812 100 S HA 0.548 5.018 4.470 -0.000 0.000 0.195 100 S C 0.852 175.480 174.600 0.046 0.000 1.460 100 S CA -0.113 58.115 58.200 0.047 0.000 1.052 100 S CB -0.223 63.005 63.200 0.046 0.000 1.385 100 S HN 0.795 nan 8.310 nan 0.000 0.490 101 G N 2.184 111.007 108.800 0.038 0.000 2.545 101 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.216 101 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.216 101 G C -3.309 171.620 174.900 0.048 0.000 1.314 101 G CA -0.587 44.534 45.100 0.035 0.000 0.906 101 G HN 0.566 nan 8.290 nan 0.000 0.563 102 P HA 0.650 nan 4.420 nan 0.000 0.288 102 P C -0.510 176.854 177.300 0.108 0.000 1.267 102 P CA -0.164 62.982 63.100 0.076 0.000 0.815 102 P CB 1.613 33.348 31.700 0.059 0.000 0.989 103 R N 1.122 121.738 120.500 0.194 0.000 2.716 103 R HA 0.419 4.759 4.340 -0.000 0.000 0.271 103 R C -0.395 176.042 176.300 0.228 0.000 1.028 103 R CA -0.906 55.281 56.100 0.145 0.000 0.883 103 R CB 2.159 32.475 30.300 0.026 0.000 1.250 103 R HN 0.406 nan 8.270 nan 0.000 0.465 104 R N 1.968 122.477 120.500 0.016 0.000 2.215 104 R HA 0.301 4.641 4.340 -0.000 0.000 0.336 104 R C -1.143 175.110 176.300 -0.079 0.000 0.996 104 R CA -0.460 55.681 56.100 0.068 0.000 0.847 104 R CB 0.808 31.111 30.300 0.005 0.000 1.127 104 R HN 0.418 nan 8.270 nan 0.000 0.465 105 Y N 0.741 121.048 120.300 0.013 0.000 2.341 105 Y HA 0.290 4.840 4.550 -0.000 0.000 0.337 105 Y C 0.512 176.332 175.900 -0.133 0.000 1.014 105 Y CA -0.461 57.592 58.100 -0.079 0.000 1.111 105 Y CB 2.217 40.617 38.460 -0.099 0.000 1.194 105 Y HN 0.348 nan 8.280 nan 0.000 0.462 106 T N 5.221 119.747 114.554 -0.047 0.000 2.890 106 T HA 0.536 4.886 4.350 -0.000 0.000 0.295 106 T C -0.402 174.242 174.700 -0.093 0.000 0.993 106 T CA -0.526 61.534 62.100 -0.066 0.000 0.979 106 T CB 0.491 69.323 68.868 -0.060 0.000 0.967 106 T HN 0.379 nan 8.240 nan 0.000 0.441 107 I N 2.685 123.195 120.570 -0.100 0.000 2.385 107 I HA 0.702 4.872 4.170 -0.000 0.000 0.294 107 I C 0.230 176.310 176.117 -0.062 0.000 0.988 107 I CA -0.788 60.454 61.300 -0.096 0.000 1.265 107 I CB 1.399 39.334 38.000 -0.108 0.000 1.388 107 I HN 0.656 nan 8.210 nan 0.000 0.480 108 A N 5.057 127.853 122.820 -0.041 0.000 2.356 108 A HA 0.894 5.214 4.320 -0.000 0.000 0.310 108 A C -0.813 176.770 177.584 -0.002 0.000 1.075 108 A CA -0.500 51.521 52.037 -0.026 0.000 0.746 108 A CB 1.484 20.472 19.000 -0.021 0.000 1.221 108 A HN 0.771 nan 8.150 nan 0.000 0.443 109 A N 1.291 124.105 122.820 -0.010 0.000 2.374 109 A HA 0.747 5.066 4.320 -0.000 0.000 0.317 109 A C -0.950 176.650 177.584 0.028 0.000 1.094 109 A CA -0.388 51.661 52.037 0.020 0.000 0.765 109 A CB 1.252 20.238 19.000 -0.024 0.000 1.268 109 A HN 1.633 nan 8.150 nan 0.000 0.438 110 L N 3.402 124.680 121.223 0.093 0.000 2.783 110 L HA 0.351 4.691 4.340 -0.000 0.000 0.265 110 L C -0.218 176.771 176.870 0.199 0.000 1.398 110 L CA -0.316 54.588 54.840 0.107 0.000 0.802 110 L CB 0.009 42.129 42.059 0.102 0.000 1.126 110 L HN 0.681 nan 8.230 nan 0.000 0.529 111 L N -0.035 121.313 121.223 0.208 0.000 2.543 111 L HA 0.459 4.799 4.340 -0.000 0.000 0.285 111 L C 0.408 177.677 176.870 0.665 0.000 1.236 111 L CA 0.425 55.505 54.840 0.400 0.000 0.871 111 L CB 0.077 42.328 42.059 0.321 0.000 1.121 111 L HN 0.580 nan 8.230 nan 0.000 0.501 112 S N 1.666 117.730 115.700 0.606 0.000 2.627 112 S HA 0.625 5.095 4.470 -0.000 0.000 0.283 112 S C -1.938 172.505 174.600 -0.263 0.000 1.127 112 S CA -1.160 57.216 58.200 0.293 0.000 0.863 112 S CB 2.246 65.541 63.200 0.158 0.000 1.121 112 S HN 0.596 nan 8.310 nan 0.000 0.479 113 P HA -0.079 nan 4.420 nan 0.000 0.218 113 P C 0.054 177.343 177.300 -0.018 0.000 1.148 113 P CA 1.431 63.982 63.100 -0.914 0.000 0.822 113 P CB -0.107 31.133 31.700 -0.767 0.000 0.784 114 Y N -0.250 119.902 120.300 -0.246 0.000 2.719 114 Y HA 0.286 4.836 4.550 -0.000 0.000 0.251 114 Y C 0.473 176.365 175.900 -0.014 0.000 1.159 114 Y CA -0.728 57.285 58.100 -0.145 0.000 1.166 114 Y CB 0.309 38.666 38.460 -0.171 0.000 1.219 114 Y HN -0.002 nan 8.280 nan 0.000 0.551 115 S N -0.751 115.095 115.700 0.243 0.000 2.678 115 S HA 0.526 4.996 4.470 -0.000 0.000 0.290 115 S C -1.475 173.378 174.600 0.422 0.000 1.047 115 S CA -0.996 57.435 58.200 0.386 0.000 0.851 115 S CB 0.659 63.983 63.200 0.207 0.000 1.058 115 S HN 0.229 nan 8.310 nan 0.000 0.451 116 Y N -0.771 119.674 120.300 0.241 0.000 2.605 116 Y HA 0.901 5.451 4.550 -0.000 0.000 0.343 116 Y C -0.442 175.511 175.900 0.088 0.000 1.036 116 Y CA -0.533 57.664 58.100 0.160 0.000 1.065 116 Y CB 1.833 40.381 38.460 0.148 0.000 1.288 116 Y HN 1.160 nan 8.280 nan 0.000 0.481 117 S N 1.045 116.904 115.700 0.264 0.000 2.279 117 S HA 0.251 4.721 4.470 -0.000 0.000 0.176 117 S C -0.527 174.178 174.600 0.176 0.000 1.554 117 S CA -0.419 57.856 58.200 0.126 0.000 1.242 117 S CB 0.279 63.524 63.200 0.075 0.000 1.163 117 S HN 1.036 nan 8.310 nan 0.000 0.449 118 T N 2.172 116.879 114.554 0.254 0.000 2.926 118 T HA 0.482 4.832 4.350 -0.000 0.000 0.307 118 T C -0.060 174.693 174.700 0.088 0.000 1.059 118 T CA 0.599 62.809 62.100 0.182 0.000 1.122 118 T CB 0.697 69.697 68.868 0.219 0.000 0.972 118 T HN 0.928 nan 8.240 nan 0.000 0.545 119 T N 1.540 116.121 114.554 0.045 0.000 3.047 119 T HA 0.618 4.968 4.350 -0.000 0.000 0.340 119 T C -1.726 172.961 174.700 -0.022 0.000 1.421 119 T CA -0.112 61.996 62.100 0.014 0.000 1.090 119 T CB 0.921 69.798 68.868 0.015 0.000 1.292 119 T HN 1.077 nan 8.240 nan 0.000 0.480 120 A N 2.423 125.217 122.820 -0.042 0.000 2.498 120 A HA 0.916 5.236 4.320 -0.000 0.000 0.298 120 A C -1.078 176.456 177.584 -0.084 0.000 1.075 120 A CA -0.696 51.292 52.037 -0.082 0.000 0.714 120 A CB 2.060 20.978 19.000 -0.137 0.000 1.299 120 A HN 1.389 nan 8.150 nan 0.000 0.407 121 V N 1.862 121.713 119.914 -0.105 0.000 2.638 121 V HA 0.763 4.883 4.120 -0.000 0.000 0.306 121 V C -1.283 174.703 176.094 -0.179 0.000 1.052 121 V CA -0.451 61.781 62.300 -0.114 0.000 0.885 121 V CB 1.520 33.294 31.823 -0.081 0.000 0.999 121 V HN 1.482 nan 8.190 nan 0.000 0.424 122 V N 6.509 126.286 119.914 -0.227 0.000 2.823 122 V HA 0.996 5.116 4.120 -0.000 0.000 0.312 122 V C -0.106 175.843 176.094 -0.242 0.000 1.072 122 V CA 0.665 62.750 62.300 -0.359 0.000 0.937 122 V CB 2.570 33.994 31.823 -0.665 0.000 1.013 122 V HN 1.310 nan 8.190 nan 0.000 0.430 123 T N 2.428 116.851 114.554 -0.219 0.000 2.671 123 T HA 0.567 4.917 4.350 -0.000 0.000 0.300 123 T C -0.773 173.872 174.700 -0.092 0.000 1.238 123 T CA -0.939 61.085 62.100 -0.126 0.000 1.020 123 T CB 1.406 70.224 68.868 -0.084 0.000 1.503 123 T HN 0.638 nan 8.240 nan 0.000 0.497 124 N N 0.781 119.451 118.700 -0.050 0.000 2.485 124 N HA 0.737 5.477 4.740 -0.000 0.000 0.280 124 N C -2.541 172.965 175.510 -0.007 0.000 1.205 124 N CA -1.377 51.661 53.050 -0.020 0.000 0.959 124 N CB 0.320 38.799 38.487 -0.013 0.000 1.206 124 N HN 0.505 nan 8.380 nan 0.000 0.545 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.108 63.100 0.013 0.000 0.800 125 P CB 0.000 31.716 31.700 0.027 0.000 0.726