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 3cpf_1_A DATA FIRST_RESID 15 DATA SEQUENCE SATFPMQcSA LRKNGFVVLK GRPCKIVEMS TSKTXXXXHA KVHLVGIDIF DATA SEQUENCE TGKKYEDIcP STHNMDVPNI KRNDFQLIGI QDGYLSLLQD SGEVREDLRL DATA SEQUENCE PEGDLGKEIE QKYDCGEEIL ITVLSAMTEE AAVAIK 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.646 174.600 0.076 0.000 1.055 15 S CA 0.000 58.242 58.200 0.070 0.000 1.107 15 S CB 0.000 63.257 63.200 0.094 0.000 0.593 16 A N 1.677 124.522 122.820 0.042 0.000 1.908 16 A HA 0.385 4.705 4.320 -0.000 0.000 0.218 16 A C 1.525 179.103 177.584 -0.009 0.000 1.181 16 A CA 2.750 54.797 52.037 0.017 0.000 0.627 16 A CB -0.574 18.427 19.000 0.001 0.000 0.818 16 A HN 2.236 nan 8.150 nan 0.000 0.445 17 T N -3.322 111.225 114.554 -0.010 0.000 2.883 17 T HA 0.631 4.981 4.350 -0.000 0.000 0.301 17 T C -0.693 174.001 174.700 -0.010 0.000 1.158 17 T CA -0.524 61.505 62.100 -0.119 0.000 1.007 17 T CB 1.566 70.357 68.868 -0.129 0.000 1.186 17 T HN 0.827 nan 8.240 nan 0.000 0.499 18 F N -0.512 119.445 119.950 0.012 0.000 2.588 18 F HA 0.876 5.403 4.527 -0.000 0.000 0.310 18 F C -3.058 172.752 175.800 0.016 0.000 1.082 18 F CA -2.789 55.219 58.000 0.012 0.000 0.929 18 F CB 1.270 40.277 39.000 0.012 0.000 1.254 18 F HN 0.434 nan 8.300 nan 0.000 0.455 19 P HA 0.453 nan 4.420 nan 0.000 0.281 19 P C -1.288 176.135 177.300 0.205 0.000 1.249 19 P CA -0.371 62.812 63.100 0.138 0.000 0.810 19 P CB 2.190 33.944 31.700 0.089 0.000 1.008 20 M N 0.683 120.362 119.600 0.132 0.000 2.413 20 M HA 0.211 4.691 4.480 -0.000 0.000 0.287 20 M C -0.614 175.738 176.300 0.088 0.000 1.186 20 M CA -0.672 54.709 55.300 0.135 0.000 0.927 20 M CB 2.836 35.543 32.600 0.179 0.000 1.715 20 M HN 0.312 nan 8.290 nan 0.000 0.478 21 Q N 1.227 121.074 119.800 0.078 0.000 2.364 21 Q HA 0.131 4.471 4.340 -0.000 0.000 0.267 21 Q C 0.471 176.512 176.000 0.069 0.000 0.999 21 Q CA -0.066 55.779 55.803 0.069 0.000 0.886 21 Q CB 1.268 30.042 28.738 0.059 0.000 1.243 21 Q HN 1.020 nan 8.270 nan 0.000 0.415 22 c N 1.327 119.972 118.600 0.076 0.000 2.413 22 c HA -0.181 4.389 4.570 -0.000 0.000 0.276 22 c C 2.757 176.879 174.090 0.053 0.000 1.248 22 c CA 1.504 57.873 56.329 0.067 0.000 1.742 22 c CB -1.070 41.486 42.510 0.077 0.000 2.017 22 c HN 1.032 nan 8.230 nan 0.000 0.481 23 S N 1.170 116.903 115.700 0.054 0.000 2.419 23 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 23 S C 1.809 176.430 174.600 0.035 0.000 1.019 23 S CA 1.429 59.654 58.200 0.041 0.000 0.982 23 S CB -0.426 62.797 63.200 0.040 0.000 0.789 23 S HN 0.659 nan 8.310 nan 0.000 0.490 24 A N 1.399 124.244 122.820 0.043 0.000 2.072 24 A HA 0.400 4.720 4.320 -0.000 0.000 0.216 24 A C 1.097 178.707 177.584 0.043 0.000 1.156 24 A CA -0.034 52.029 52.037 0.043 0.000 0.701 24 A CB -0.538 18.495 19.000 0.055 0.000 0.816 24 A HN 0.541 nan 8.150 nan 0.000 0.458 25 L N 0.230 121.478 121.223 0.042 0.000 2.499 25 L HA 0.123 4.463 4.340 -0.000 0.000 0.281 25 L C 0.451 177.325 176.870 0.007 0.000 1.234 25 L CA 0.427 55.285 54.840 0.030 0.000 0.839 25 L CB 0.098 42.171 42.059 0.023 0.000 1.104 25 L HN 0.359 nan 8.230 nan 0.000 0.500 26 R N 1.300 121.792 120.500 -0.014 0.000 2.651 26 R HA 0.282 4.622 4.340 -0.000 0.000 0.278 26 R C -0.953 175.297 176.300 -0.083 0.000 1.010 26 R CA -1.125 54.953 56.100 -0.037 0.000 0.896 26 R CB 2.235 32.520 30.300 -0.024 0.000 1.211 26 R HN 0.436 nan 8.270 nan 0.000 0.456 27 K N 1.944 122.296 120.400 -0.081 0.000 2.524 27 K HA -0.138 4.182 4.320 -0.000 0.000 0.279 27 K C -0.023 176.487 176.600 -0.149 0.000 0.993 27 K CA 0.593 56.815 56.287 -0.108 0.000 1.030 27 K CB 0.247 32.699 32.500 -0.080 0.000 0.891 27 K HN 0.634 nan 8.250 nan 0.000 0.488 28 N N 0.324 118.896 118.700 -0.215 0.000 2.900 28 N HA -0.164 4.576 4.740 -0.000 0.000 0.240 28 N C 0.308 175.503 175.510 -0.524 0.000 0.953 28 N CA 1.320 54.187 53.050 -0.306 0.000 0.950 28 N CB -1.391 36.989 38.487 -0.179 0.000 1.102 28 N HN 0.771 nan 8.380 nan 0.000 0.593 29 G N -0.831 107.712 108.800 -0.429 0.000 2.508 29 G HA2 0.602 4.562 3.960 -0.000 0.000 0.278 29 G HA3 0.602 4.562 3.960 -0.000 0.000 0.278 29 G C -0.493 173.959 174.900 -0.747 0.000 1.389 29 G CA -0.298 44.537 45.100 -0.442 0.000 1.050 29 G HN 0.077 nan 8.290 nan 0.000 0.522 30 F N -2.132 117.812 119.950 -0.010 0.000 2.588 30 F HA 0.652 5.179 4.527 -0.000 0.000 0.310 30 F C -0.013 175.754 175.800 -0.055 0.000 1.082 30 F CA -0.762 57.217 58.000 -0.036 0.000 0.929 30 F CB 2.392 41.364 39.000 -0.046 0.000 1.254 30 F HN 0.399 nan 8.300 nan 0.000 0.455 31 V N 1.905 121.899 119.914 0.135 0.000 3.216 31 V HA 0.717 4.837 4.120 -0.000 0.000 0.302 31 V C -1.877 174.220 176.094 0.005 0.000 1.286 31 V CA -0.751 61.567 62.300 0.031 0.000 1.048 31 V CB 2.624 34.453 31.823 0.012 0.000 1.081 31 V HN 0.497 nan 8.190 nan 0.000 0.442 32 V N 5.485 125.372 119.914 -0.045 0.000 2.394 32 V HA 0.562 4.682 4.120 -0.000 0.000 0.282 32 V C -0.410 175.627 176.094 -0.095 0.000 1.031 32 V CA -0.316 61.941 62.300 -0.073 0.000 0.881 32 V CB 1.235 33.005 31.823 -0.088 0.000 0.982 32 V HN 0.647 nan 8.190 nan 0.000 0.451 33 L N 5.335 126.456 121.223 -0.170 0.000 2.372 33 L HA 0.521 4.861 4.340 -0.000 0.000 0.274 33 L C 0.333 176.907 176.870 -0.492 0.000 0.988 33 L CA -0.832 53.854 54.840 -0.257 0.000 0.833 33 L CB 1.721 43.660 42.059 -0.200 0.000 1.236 33 L HN 0.604 nan 8.230 nan 0.000 0.410 34 K N 2.713 122.927 120.400 -0.309 0.000 3.156 34 K HA -0.259 4.061 4.320 -0.000 0.000 0.266 34 K C 0.992 177.445 176.600 -0.244 0.000 0.966 34 K CA 0.624 56.753 56.287 -0.263 0.000 0.719 34 K CB -1.382 30.945 32.500 -0.287 0.000 1.333 34 K HN 1.186 nan 8.250 nan 0.000 0.468 35 G N -0.400 108.296 108.800 -0.173 0.000 2.212 35 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.266 35 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.266 35 G C -0.020 174.816 174.900 -0.107 0.000 0.978 35 G CA 0.525 45.559 45.100 -0.109 0.000 0.632 35 G HN 0.266 nan 8.290 nan 0.000 0.537 36 R N 0.798 121.184 120.500 -0.189 0.000 2.474 36 R HA 0.483 4.823 4.340 -0.000 0.000 0.295 36 R C -2.610 173.657 176.300 -0.056 0.000 0.980 36 R CA -2.364 53.679 56.100 -0.096 0.000 0.934 36 R CB 1.225 31.474 30.300 -0.085 0.000 1.101 36 R HN 0.193 nan 8.270 nan 0.000 0.469 37 P HA 0.206 nan 4.420 nan 0.000 0.282 37 P C -0.592 176.755 177.300 0.079 0.000 1.274 37 P CA -0.242 62.880 63.100 0.038 0.000 0.770 37 P CB 0.654 32.381 31.700 0.045 0.000 0.867 38 C N 3.779 123.145 119.300 0.109 0.000 2.707 38 C HA 0.518 4.978 4.460 -0.000 0.000 0.313 38 C C 0.283 175.400 174.990 0.211 0.000 1.209 38 C CA -0.589 58.517 59.018 0.146 0.000 1.635 38 C CB 2.034 29.847 27.740 0.122 0.000 2.206 38 C HN 0.542 nan 8.230 nan 0.000 0.485 39 K N 2.027 122.508 120.400 0.135 0.000 2.183 39 K HA 0.610 4.930 4.320 -0.000 0.000 0.274 39 K C -0.870 175.651 176.600 -0.132 0.000 1.009 39 K CA -0.272 55.961 56.287 -0.090 0.000 0.888 39 K CB 0.508 32.943 32.500 -0.109 0.000 1.078 39 K HN 0.676 nan 8.250 nan 0.000 0.459 40 I N 5.321 125.761 120.570 -0.217 0.000 2.471 40 I HA -0.032 4.138 4.170 -0.000 0.000 0.286 40 I C 1.086 177.117 176.117 -0.143 0.000 1.079 40 I CA -0.257 60.959 61.300 -0.141 0.000 1.398 40 I CB 1.192 39.114 38.000 -0.129 0.000 1.403 40 I HN 0.569 nan 8.210 nan 0.000 0.530 41 V N 0.999 120.851 119.914 -0.103 0.000 3.604 41 V HA 0.407 4.527 4.120 -0.000 0.000 0.277 41 V C 0.428 176.470 176.094 -0.088 0.000 1.399 41 V CA 0.139 62.385 62.300 -0.091 0.000 1.034 41 V CB -0.099 31.682 31.823 -0.069 0.000 0.824 41 V HN 0.759 nan 8.190 nan 0.000 0.439 42 E N 0.865 121.003 120.200 -0.103 0.000 2.311 42 E HA 0.578 4.928 4.350 -0.000 0.000 0.281 42 E C -1.745 174.772 176.600 -0.139 0.000 0.905 42 E CA -0.219 56.110 56.400 -0.119 0.000 0.778 42 E CB 2.480 32.094 29.700 -0.143 0.000 1.240 42 E HN 0.352 nan 8.360 nan 0.000 0.410 43 M N 2.963 122.501 119.600 -0.104 0.000 2.206 43 M HA 0.324 4.804 4.480 -0.000 0.000 0.272 43 M C -1.794 174.481 176.300 -0.043 0.000 1.012 43 M CA -0.319 54.934 55.300 -0.078 0.000 0.986 43 M CB 1.509 34.076 32.600 -0.055 0.000 1.740 43 M HN 0.499 nan 8.290 nan 0.000 0.472 44 S N 2.272 117.960 115.700 -0.020 0.000 2.548 44 S HA 0.838 5.308 4.470 -0.000 0.000 0.286 44 S C -0.849 173.777 174.600 0.044 0.000 1.098 44 S CA -0.702 57.508 58.200 0.017 0.000 0.930 44 S CB 2.202 65.422 63.200 0.032 0.000 1.070 44 S HN 0.612 nan 8.310 nan 0.000 0.480 45 T N 1.829 116.404 114.554 0.035 0.000 2.840 45 T HA 0.803 5.153 4.350 -0.000 0.000 0.287 45 T C -0.137 174.583 174.700 0.034 0.000 0.991 45 T CA -0.396 61.727 62.100 0.038 0.000 0.964 45 T CB 1.140 70.026 68.868 0.030 0.000 0.954 45 T HN 1.050 nan 8.240 nan 0.000 0.438 46 S N 1.412 117.135 115.700 0.037 0.000 2.566 46 S HA 0.808 5.278 4.470 -0.000 0.000 0.298 46 S C 0.196 174.813 174.600 0.028 0.000 1.083 46 S CA -1.043 57.175 58.200 0.029 0.000 0.978 46 S CB 0.671 63.888 63.200 0.028 0.000 1.073 46 S HN 0.885 nan 8.310 nan 0.000 0.491 47 K N 1.385 121.800 120.400 0.025 0.000 2.307 47 K HA 0.616 4.936 4.320 -0.000 0.000 0.285 47 K C 0.604 177.222 176.600 0.029 0.000 1.073 47 K CA 0.369 56.674 56.287 0.030 0.000 0.996 47 K CB -1.311 31.204 32.500 0.024 0.000 0.994 47 K HN 1.359 nan 8.250 nan 0.000 0.452 54 A N 1.181 124.101 122.820 0.165 0.000 2.612 54 A HA 0.638 4.958 4.320 -0.000 0.000 0.293 54 A C -1.373 176.248 177.584 0.063 0.000 1.075 54 A CA -0.701 51.386 52.037 0.083 0.000 0.680 54 A CB 2.434 21.466 19.000 0.054 0.000 1.279 54 A HN 0.445 nan 8.150 nan 0.000 0.411 55 K N 0.290 120.714 120.400 0.040 0.000 2.371 55 K HA 0.658 4.978 4.320 -0.000 0.000 0.251 55 K C -1.493 175.134 176.600 0.045 0.000 0.934 55 K CA -0.598 55.705 56.287 0.027 0.000 0.798 55 K CB 2.393 34.897 32.500 0.006 0.000 1.204 55 K HN 0.442 nan 8.250 nan 0.000 0.427 56 V N 3.277 123.222 119.914 0.051 0.000 2.328 56 V HA 0.169 4.289 4.120 -0.000 0.000 0.278 56 V C -0.239 175.925 176.094 0.116 0.000 1.021 56 V CA -0.733 61.608 62.300 0.069 0.000 0.838 56 V CB 0.828 32.683 31.823 0.054 0.000 0.999 56 V HN 0.736 nan 8.190 nan 0.000 0.447 57 H N 5.999 125.072 119.070 0.005 0.000 2.562 57 H HA 0.627 5.183 4.556 0.000 0.000 0.314 57 H C -1.190 174.142 175.328 0.006 0.000 1.079 57 H CA -0.748 55.303 56.048 0.005 0.000 1.349 57 H CB 1.019 30.783 29.762 0.003 0.000 1.432 57 H HN 0.506 nan 8.280 nan 0.000 0.479 58 L N 5.700 126.927 121.223 0.007 0.000 2.346 58 L HA 0.399 4.739 4.340 -0.000 0.000 0.276 58 L C -0.808 175.958 176.870 -0.173 0.000 1.006 58 L CA -1.063 53.712 54.840 -0.108 0.000 0.817 58 L CB 2.163 44.223 42.059 0.002 0.000 1.272 58 L HN 0.387 nan 8.230 nan 0.000 0.421 59 V N 1.294 121.097 119.914 -0.185 0.000 2.495 59 V HA 0.806 4.926 4.120 -0.000 0.000 0.298 59 V C 0.230 176.301 176.094 -0.038 0.000 1.031 59 V CA -0.478 61.767 62.300 -0.093 0.000 0.871 59 V CB 1.663 33.412 31.823 -0.123 0.000 0.988 59 V HN 0.873 nan 8.190 nan 0.000 0.432 60 G N 3.836 112.654 108.800 0.029 0.000 2.571 60 G HA2 0.761 4.721 3.960 -0.000 0.000 0.304 60 G HA3 0.761 4.721 3.960 -0.000 0.000 0.304 60 G C -1.163 173.790 174.900 0.088 0.000 1.314 60 G CA -0.594 44.537 45.100 0.052 0.000 0.975 60 G HN 0.578 nan 8.290 nan 0.000 0.485 61 I N 2.253 122.861 120.570 0.063 0.000 2.390 61 I HA 0.132 4.302 4.170 -0.000 0.000 0.283 61 I C -0.247 175.928 176.117 0.096 0.000 1.016 61 I CA -0.707 60.631 61.300 0.062 0.000 1.151 61 I CB 1.554 39.562 38.000 0.014 0.000 1.293 61 I HN 0.436 nan 8.210 nan 0.000 0.458 62 D N 6.931 127.429 120.400 0.163 0.000 2.982 62 D HA -0.116 4.524 4.640 -0.000 0.000 0.222 62 D C 1.359 177.698 176.300 0.066 0.000 1.124 62 D CA 0.467 54.572 54.000 0.176 0.000 0.810 62 D CB 0.916 41.861 40.800 0.243 0.000 1.152 62 D HN 0.586 nan 8.370 nan 0.000 0.538 63 I N 0.675 121.225 120.570 -0.033 0.000 3.334 63 I HA -0.077 4.093 4.170 -0.000 0.000 0.282 63 I C 0.752 176.590 176.117 -0.466 0.000 1.313 63 I CA 0.409 61.556 61.300 -0.255 0.000 1.396 63 I CB -0.238 37.543 38.000 -0.364 0.000 1.054 63 I HN 0.103 nan 8.210 nan 0.000 0.495 64 F N 1.201 121.182 119.950 0.052 0.000 2.577 64 F HA 0.084 4.611 4.527 0.000 0.000 0.276 64 F C 2.553 178.370 175.800 0.028 0.000 1.032 64 F CA 1.033 59.051 58.000 0.031 0.000 1.297 64 F CB -0.327 38.687 39.000 0.024 0.000 1.061 64 F HN 0.073 nan 8.300 nan 0.000 0.680 65 T N -3.793 110.886 114.554 0.209 0.000 2.990 65 T HA 0.410 4.760 4.350 -0.000 0.000 0.250 65 T C 1.774 176.516 174.700 0.070 0.000 1.041 65 T CA 0.651 62.826 62.100 0.125 0.000 1.010 65 T CB 0.355 69.293 68.868 0.117 0.000 1.003 65 T HN 0.441 nan 8.240 nan 0.000 0.499 66 G N 1.852 110.690 108.800 0.063 0.000 2.159 66 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.256 66 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.256 66 G C -0.013 174.888 174.900 0.002 0.000 0.977 66 G CA 0.367 45.483 45.100 0.026 0.000 0.652 66 G HN 0.882 nan 8.290 nan 0.000 0.531 67 K N 0.976 121.373 120.400 -0.005 0.000 2.401 67 K HA 0.326 4.646 4.320 -0.000 0.000 0.278 67 K C 0.361 176.869 176.600 -0.154 0.000 1.018 67 K CA -0.165 56.056 56.287 -0.111 0.000 0.981 67 K CB 0.227 32.617 32.500 -0.184 0.000 0.933 67 K HN 0.200 nan 8.250 nan 0.000 0.477 68 K N 3.558 123.839 120.400 -0.199 0.000 2.297 68 K HA 0.121 4.441 4.320 -0.000 0.000 0.286 68 K C -1.069 175.366 176.600 -0.275 0.000 1.053 68 K CA -0.132 56.069 56.287 -0.143 0.000 0.940 68 K CB 0.558 33.006 32.500 -0.087 0.000 1.019 68 K HN 0.411 nan 8.250 nan 0.000 0.475 69 Y N 0.958 121.266 120.300 0.014 0.000 2.468 69 Y HA 0.288 4.838 4.550 0.000 0.000 0.342 69 Y C 0.157 176.072 175.900 0.025 0.000 1.021 69 Y CA -0.722 57.392 58.100 0.022 0.000 1.079 69 Y CB 2.136 40.610 38.460 0.024 0.000 1.226 69 Y HN 0.545 nan 8.280 nan 0.000 0.460 70 E N 1.084 121.421 120.200 0.228 0.000 2.312 70 E HA 0.452 4.802 4.350 -0.000 0.000 0.267 70 E C -1.954 174.750 176.600 0.174 0.000 0.894 70 E CA -0.712 55.796 56.400 0.181 0.000 0.773 70 E CB 1.879 31.690 29.700 0.185 0.000 1.241 70 E HN 0.589 nan 8.360 nan 0.000 0.432 71 D N 1.563 122.078 120.400 0.192 0.000 2.734 71 D HA 0.297 4.937 4.640 -0.000 0.000 0.224 71 D C -1.580 174.828 176.300 0.180 0.000 1.222 71 D CA -0.396 53.690 54.000 0.143 0.000 0.761 71 D CB 1.267 42.120 40.800 0.089 0.000 1.569 71 D HN 0.359 nan 8.370 nan 0.000 0.477 72 I N 2.091 122.715 120.570 0.089 0.000 2.355 72 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 72 I C -0.167 175.962 176.117 0.021 0.000 0.999 72 I CA -0.822 60.510 61.300 0.054 0.000 1.163 72 I CB 1.570 39.546 38.000 -0.040 0.000 1.316 72 I HN 0.313 nan 8.210 nan 0.000 0.454 73 c N 8.584 127.203 118.600 0.031 0.000 2.408 73 c HA 0.616 5.186 4.570 -0.000 0.000 0.321 73 c C -2.624 171.459 174.090 -0.012 0.000 1.245 73 c CA -2.118 54.216 56.329 0.009 0.000 1.523 73 c CB 1.761 44.298 42.510 0.045 0.000 2.178 73 c HN 0.443 nan 8.230 nan 0.000 0.488 74 P HA 0.052 nan 4.420 nan 0.000 0.264 74 P C 0.844 178.166 177.300 0.037 0.000 1.193 74 P CA 0.576 63.615 63.100 -0.101 0.000 0.763 74 P CB 0.774 32.231 31.700 -0.404 0.000 0.810 75 S N 1.938 117.680 115.700 0.070 0.000 2.400 75 S HA -0.190 4.280 4.470 -0.000 0.000 0.232 75 S C 1.478 176.144 174.600 0.111 0.000 1.025 75 S CA 2.005 60.256 58.200 0.084 0.000 0.993 75 S CB -1.550 61.693 63.200 0.071 0.000 0.808 75 S HN 0.558 nan 8.310 nan 0.000 0.478 76 T N -2.506 112.143 114.554 0.158 0.000 3.081 76 T HA 0.250 4.600 4.350 -0.000 0.000 0.250 76 T C 0.391 175.206 174.700 0.192 0.000 1.100 76 T CA -0.277 61.919 62.100 0.159 0.000 1.038 76 T CB -0.451 68.514 68.868 0.162 0.000 0.962 76 T HN 0.430 nan 8.240 nan 0.000 0.516 77 H N 2.105 121.202 119.070 0.045 0.000 2.607 77 H HA 0.507 5.063 4.556 -0.000 0.000 0.367 77 H C 0.343 175.691 175.328 0.034 0.000 1.181 77 H CA -0.447 55.622 56.048 0.035 0.000 1.402 77 H CB 0.406 30.185 29.762 0.029 0.000 1.474 77 H HN 0.135 nan 8.280 nan 0.000 0.596 78 N N 1.200 119.941 118.700 0.068 0.000 2.476 78 N HA 0.355 5.095 4.740 -0.000 0.000 0.275 78 N C -0.364 175.185 175.510 0.066 0.000 1.190 78 N CA -0.249 52.834 53.050 0.055 0.000 0.977 78 N CB 1.093 39.593 38.487 0.021 0.000 1.200 78 N HN 0.453 nan 8.380 nan 0.000 0.515 79 M N -0.044 119.586 119.600 0.051 0.000 2.631 79 M HA 0.299 4.779 4.480 -0.000 0.000 0.288 79 M C -1.258 175.044 176.300 0.002 0.000 1.260 79 M CA -0.842 54.476 55.300 0.029 0.000 0.842 79 M CB 2.125 34.742 32.600 0.029 0.000 1.743 79 M HN 0.205 nan 8.290 nan 0.000 0.461 80 D N 1.648 122.030 120.400 -0.030 0.000 2.256 80 D HA 0.438 5.078 4.640 -0.000 0.000 0.250 80 D C -0.949 175.261 176.300 -0.151 0.000 1.093 80 D CA 0.023 53.972 54.000 -0.085 0.000 0.882 80 D CB 1.871 42.624 40.800 -0.078 0.000 1.185 80 D HN 0.140 nan 8.370 nan 0.000 0.437 81 V N 4.397 124.114 119.914 -0.328 0.000 2.555 81 V HA 0.342 4.462 4.120 -0.000 0.000 0.302 81 V C -2.175 173.541 176.094 -0.630 0.000 1.038 81 V CA -1.701 60.333 62.300 -0.444 0.000 0.887 81 V CB 2.094 33.606 31.823 -0.518 0.000 0.991 81 V HN 0.420 nan 8.190 nan 0.000 0.434 82 P HA 0.123 nan 4.420 nan 0.000 0.279 82 P C -0.702 176.425 177.300 -0.287 0.000 1.239 82 P CA -0.434 62.495 63.100 -0.284 0.000 0.789 82 P CB 0.757 32.361 31.700 -0.160 0.000 0.933 83 N N 3.726 122.338 118.700 -0.146 0.000 2.482 83 N HA 0.158 4.898 4.740 -0.000 0.000 0.242 83 N C -0.433 175.079 175.510 0.002 0.000 1.100 83 N CA -0.278 52.814 53.050 0.070 0.000 0.946 83 N CB -0.100 38.501 38.487 0.190 0.000 1.227 83 N HN 0.367 nan 8.380 nan 0.000 0.508 84 I N 2.498 123.035 120.570 -0.056 0.000 2.342 84 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 84 I C 0.580 176.670 176.117 -0.044 0.000 1.010 84 I CA -0.512 60.717 61.300 -0.119 0.000 1.308 84 I CB 1.153 38.950 38.000 -0.337 0.000 1.400 84 I HN 0.231 nan 8.210 nan 0.000 0.488 85 K N 6.481 126.874 120.400 -0.011 0.000 2.123 85 K HA 0.586 4.905 4.320 -0.000 0.000 0.259 85 K C -0.733 175.881 176.600 0.023 0.000 0.960 85 K CA -0.640 55.658 56.287 0.018 0.000 0.872 85 K CB 1.201 33.725 32.500 0.041 0.000 1.079 85 K HN 0.507 nan 8.250 nan 0.000 0.440 86 R N 2.745 123.266 120.500 0.034 0.000 2.531 86 R HA 0.303 4.643 4.340 -0.000 0.000 0.293 86 R C -1.605 174.731 176.300 0.060 0.000 1.124 86 R CA -0.645 55.484 56.100 0.049 0.000 0.945 86 R CB 1.143 31.459 30.300 0.025 0.000 1.195 86 R HN 0.726 nan 8.270 nan 0.000 0.433 87 N N 0.797 119.566 118.700 0.114 0.000 2.265 87 N HA 0.370 5.110 4.740 -0.000 0.000 0.300 87 N C -1.762 173.822 175.510 0.123 0.000 1.148 87 N CA -0.869 52.218 53.050 0.063 0.000 0.772 87 N CB 1.677 40.166 38.487 0.003 0.000 1.434 87 N HN 0.266 nan 8.380 nan 0.000 0.481 88 D N 0.694 121.066 120.400 -0.046 0.000 2.344 88 D HA 0.394 5.034 4.640 -0.000 0.000 0.239 88 D C -0.792 175.448 176.300 -0.101 0.000 1.064 88 D CA -0.052 53.971 54.000 0.037 0.000 0.829 88 D CB 0.731 41.539 40.800 0.014 0.000 1.129 88 D HN 0.227 nan 8.370 nan 0.000 0.506 89 F N 0.374 120.332 119.950 0.013 0.000 2.541 89 F HA 0.354 4.881 4.527 -0.000 0.000 0.331 89 F C 0.786 176.595 175.800 0.015 0.000 1.057 89 F CA -1.033 56.975 58.000 0.013 0.000 0.975 89 F CB 1.237 40.243 39.000 0.010 0.000 1.246 89 F HN 0.055 nan 8.300 nan 0.000 0.484 90 Q N 1.560 121.484 119.800 0.207 0.000 2.256 90 Q HA 0.474 4.814 4.340 -0.000 0.000 0.254 90 Q C -1.403 174.672 176.000 0.126 0.000 0.916 90 Q CA -0.953 54.930 55.803 0.132 0.000 0.932 90 Q CB 1.416 30.209 28.738 0.092 0.000 1.207 90 Q HN 0.654 nan 8.270 nan 0.000 0.426 91 L N 6.681 127.964 121.223 0.100 0.000 2.278 91 L HA 0.239 4.579 4.340 -0.000 0.000 0.287 91 L C 0.062 176.995 176.870 0.105 0.000 1.072 91 L CA 0.500 55.373 54.840 0.054 0.000 0.819 91 L CB 0.785 42.857 42.059 0.022 0.000 1.176 91 L HN 0.845 nan 8.230 nan 0.000 0.435 92 I N 1.626 122.238 120.570 0.071 0.000 4.154 92 I HA 0.690 4.860 4.170 -0.000 0.000 0.334 92 I C 0.445 176.646 176.117 0.140 0.000 1.371 92 I CA -0.009 61.375 61.300 0.141 0.000 1.110 92 I CB 0.309 38.369 38.000 0.100 0.000 1.085 92 I HN 0.611 nan 8.210 nan 0.000 0.398 93 G N 1.585 110.326 108.800 -0.097 0.000 2.411 93 G HA2 0.542 4.502 3.960 -0.000 0.000 0.295 93 G HA3 0.542 4.502 3.960 -0.000 0.000 0.295 93 G C -1.786 172.858 174.900 -0.426 0.000 1.542 93 G CA -0.646 44.322 45.100 -0.219 0.000 0.814 93 G HN 0.110 nan 8.290 nan 0.000 0.557 94 I N 0.433 120.761 120.570 -0.404 0.000 2.498 94 I HA 0.626 4.796 4.170 -0.000 0.000 0.290 94 I C -0.345 175.738 176.117 -0.057 0.000 1.032 94 I CA -0.595 60.563 61.300 -0.237 0.000 1.073 94 I CB 2.473 40.308 38.000 -0.275 0.000 1.251 94 I HN 0.511 nan 8.210 nan 0.000 0.426 95 Q N 4.988 124.785 119.800 -0.006 0.000 2.281 95 Q HA 0.199 4.539 4.340 -0.000 0.000 0.263 95 Q C -1.392 174.657 176.000 0.082 0.000 0.989 95 Q CA -0.523 55.302 55.803 0.038 0.000 0.852 95 Q CB 1.760 30.518 28.738 0.032 0.000 1.337 95 Q HN 0.701 nan 8.270 nan 0.000 0.418 96 D N 2.829 123.274 120.400 0.074 0.000 2.708 96 D HA -0.227 4.413 4.640 -0.000 0.000 0.236 96 D C 0.651 177.066 176.300 0.191 0.000 1.146 96 D CA 1.779 55.840 54.000 0.102 0.000 0.662 96 D CB -1.139 39.707 40.800 0.077 0.000 1.059 96 D HN 1.112 nan 8.370 nan 0.000 0.428 97 G N -1.309 107.552 108.800 0.101 0.000 2.179 97 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 97 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 97 G C -0.030 174.780 174.900 -0.150 0.000 0.977 97 G CA 0.540 45.642 45.100 0.004 0.000 0.641 97 G HN 0.457 nan 8.290 nan 0.000 0.533 98 Y N -0.326 119.942 120.300 -0.054 0.000 2.409 98 Y HA 0.690 5.240 4.550 0.000 0.000 0.339 98 Y C 0.852 176.697 175.900 -0.093 0.000 1.033 98 Y CA -1.050 57.011 58.100 -0.066 0.000 1.094 98 Y CB 1.359 39.785 38.460 -0.056 0.000 1.210 98 Y HN 0.097 nan 8.280 nan 0.000 0.456 99 L N 2.357 123.565 121.223 -0.025 0.000 2.326 99 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 99 L C -0.163 176.678 176.870 -0.048 0.000 1.092 99 L CA -0.443 54.346 54.840 -0.086 0.000 0.810 99 L CB 1.002 42.988 42.059 -0.122 0.000 1.153 99 L HN 0.573 nan 8.230 nan 0.000 0.439 100 S N 4.779 120.435 115.700 -0.074 0.000 2.420 100 S HA 0.579 5.049 4.470 -0.000 0.000 0.313 100 S C -0.319 174.264 174.600 -0.029 0.000 1.079 100 S CA -0.521 57.656 58.200 -0.038 0.000 1.104 100 S CB 0.453 63.640 63.200 -0.022 0.000 0.969 100 S HN 0.334 nan 8.310 nan 0.000 0.471 101 L N 3.799 125.011 121.223 -0.017 0.000 2.333 101 L HA 0.589 4.929 4.340 -0.000 0.000 0.280 101 L C -0.813 176.144 176.870 0.146 0.000 1.004 101 L CA -0.921 53.940 54.840 0.034 0.000 0.820 101 L CB 1.543 43.526 42.059 -0.126 0.000 1.247 101 L HN 0.412 nan 8.230 nan 0.000 0.416 102 L N 3.337 124.686 121.223 0.210 0.000 2.307 102 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 102 L C -0.260 176.742 176.870 0.221 0.000 1.023 102 L CA 0.207 55.161 54.840 0.191 0.000 0.810 102 L CB 1.515 43.639 42.059 0.110 0.000 1.231 102 L HN 0.574 nan 8.230 nan 0.000 0.423 103 Q N 2.540 122.439 119.800 0.165 0.000 2.169 103 Q HA 0.235 4.575 4.340 -0.000 0.000 0.234 103 Q C -0.015 175.970 176.000 -0.026 0.000 0.980 103 Q CA -0.723 55.077 55.803 -0.005 0.000 0.941 103 Q CB 1.155 29.907 28.738 0.022 0.000 1.199 103 Q HN 0.633 nan 8.270 nan 0.000 0.496 104 D N 0.433 120.787 120.400 -0.078 0.000 2.178 104 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 104 D C 1.747 178.035 176.300 -0.020 0.000 0.980 104 D CA 1.621 55.593 54.000 -0.047 0.000 0.842 104 D CB 0.119 40.881 40.800 -0.063 0.000 0.948 104 D HN 0.518 nan 8.370 nan 0.000 0.472 105 S N -0.476 115.215 115.700 -0.014 0.000 2.507 105 S HA 0.082 4.552 4.470 -0.000 0.000 0.235 105 S C 1.829 176.438 174.600 0.015 0.000 0.988 105 S CA 1.101 59.303 58.200 0.003 0.000 0.944 105 S CB 0.231 63.439 63.200 0.013 0.000 0.762 105 S HN 0.346 nan 8.310 nan 0.000 0.526 106 G N 0.857 109.670 108.800 0.021 0.000 2.217 106 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 106 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 106 G C -0.126 174.800 174.900 0.044 0.000 0.990 106 G CA 0.199 45.317 45.100 0.029 0.000 0.627 106 G HN 0.768 nan 8.290 nan 0.000 0.522 107 E N 0.581 120.814 120.200 0.054 0.000 2.384 107 E HA 0.427 4.777 4.350 -0.000 0.000 0.266 107 E C -0.071 176.584 176.600 0.092 0.000 1.012 107 E CA -0.272 56.168 56.400 0.066 0.000 0.901 107 E CB 0.758 30.502 29.700 0.073 0.000 0.967 107 E HN 0.193 nan 8.360 nan 0.000 0.435 108 V N 5.582 125.538 119.914 0.069 0.000 2.459 108 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 108 V C -0.121 175.998 176.094 0.040 0.000 1.029 108 V CA -0.699 61.641 62.300 0.067 0.000 0.874 108 V CB 1.403 33.254 31.823 0.048 0.000 0.985 108 V HN 0.728 nan 8.190 nan 0.000 0.438 109 R N 2.555 123.067 120.500 0.020 0.000 2.562 109 R HA 0.724 5.064 4.340 -0.000 0.000 0.298 109 R C -0.734 175.544 176.300 -0.035 0.000 0.961 109 R CA -0.718 55.368 56.100 -0.024 0.000 0.881 109 R CB 2.088 32.347 30.300 -0.069 0.000 1.159 109 R HN 0.665 nan 8.270 nan 0.000 0.450 110 E N 1.030 121.218 120.200 -0.020 0.000 2.734 110 E HA -0.004 4.346 4.350 -0.000 0.000 0.211 110 E C -0.454 176.172 176.600 0.042 0.000 0.991 110 E CA -0.067 56.337 56.400 0.006 0.000 1.065 110 E CB 0.646 30.342 29.700 -0.005 0.000 1.047 110 E HN 0.720 nan 8.360 nan 0.000 0.470 111 D N 0.095 120.512 120.400 0.028 0.000 2.367 111 D HA -0.022 4.618 4.640 -0.000 0.000 0.207 111 D C 0.512 176.922 176.300 0.183 0.000 1.034 111 D CA -0.027 54.009 54.000 0.061 0.000 0.861 111 D CB 0.302 41.097 40.800 -0.007 0.000 0.943 111 D HN 0.139 nan 8.370 nan 0.000 0.515 112 L N 1.325 122.606 121.223 0.097 0.000 2.265 112 L HA 0.338 4.678 4.340 -0.000 0.000 0.288 112 L C 0.758 177.565 176.870 -0.104 0.000 1.058 112 L CA -0.817 54.026 54.840 0.006 0.000 0.809 112 L CB 1.355 43.352 42.059 -0.103 0.000 1.179 112 L HN -0.175 nan 8.230 nan 0.000 0.429 113 R N 2.372 122.689 120.500 -0.304 0.000 2.643 113 R HA 0.172 4.512 4.340 -0.000 0.000 0.270 113 R C -0.296 175.757 176.300 -0.411 0.000 1.061 113 R CA -0.722 54.917 56.100 -0.767 0.000 1.107 113 R CB 0.650 30.562 30.300 -0.646 0.000 0.999 113 R HN 0.456 nan 8.270 nan 0.000 0.460 114 L N 7.032 128.005 121.223 -0.417 0.000 2.584 114 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 114 L C -2.081 174.688 176.870 -0.170 0.000 1.195 114 L CA -0.771 53.932 54.840 -0.228 0.000 0.920 114 L CB 0.237 42.184 42.059 -0.188 0.000 1.173 114 L HN 0.602 nan 8.230 nan 0.000 0.489 115 P HA -0.032 nan 4.420 nan 0.000 0.267 115 P C -0.771 176.496 177.300 -0.055 0.000 1.195 115 P CA 0.121 63.182 63.100 -0.065 0.000 0.773 115 P CB 0.325 32.002 31.700 -0.038 0.000 0.837 116 E N 1.144 121.321 120.200 -0.037 0.000 2.371 116 E HA 0.330 4.680 4.350 -0.000 0.000 0.257 116 E C 1.269 177.859 176.600 -0.017 0.000 1.134 116 E CA 0.385 56.769 56.400 -0.027 0.000 0.919 116 E CB 0.165 29.856 29.700 -0.014 0.000 1.025 116 E HN 0.696 nan 8.360 nan 0.000 0.438 117 G N 2.689 111.481 108.800 -0.013 0.000 2.582 117 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.288 117 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.288 117 G C 0.617 175.514 174.900 -0.006 0.000 1.247 117 G CA 0.547 45.643 45.100 -0.007 0.000 0.972 117 G HN 0.576 nan 8.290 nan 0.000 0.557 118 D N -0.314 120.084 120.400 -0.003 0.000 2.144 118 D HA -0.036 4.604 4.640 -0.000 0.000 0.199 118 D C 2.517 178.818 176.300 0.001 0.000 0.984 118 D CA 1.399 55.399 54.000 0.000 0.000 0.834 118 D CB -0.239 40.562 40.800 0.002 0.000 0.955 118 D HN 0.336 nan 8.370 nan 0.000 0.465 119 L N 0.759 121.981 121.223 -0.001 0.000 2.042 119 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 119 L C 2.166 179.033 176.870 -0.005 0.000 1.076 119 L CA 2.100 56.940 54.840 -0.001 0.000 0.749 119 L CB -1.025 41.032 42.059 -0.002 0.000 0.893 119 L HN 0.076 nan 8.230 nan 0.000 0.432 120 G N -0.989 107.803 108.800 -0.013 0.000 2.421 120 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 120 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 120 G C 1.730 176.624 174.900 -0.010 0.000 1.171 120 G CA 0.787 45.873 45.100 -0.023 0.000 0.775 120 G HN 0.396 nan 8.290 nan 0.000 0.543 121 K N 0.125 120.524 120.400 -0.002 0.000 2.057 121 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 121 K C 2.383 178.993 176.600 0.017 0.000 1.049 121 K CA 1.257 57.549 56.287 0.008 0.000 0.931 121 K CB -0.128 32.376 32.500 0.007 0.000 0.714 121 K HN 0.491 nan 8.250 nan 0.000 0.440 122 E N 1.153 121.362 120.200 0.015 0.000 2.077 122 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 122 E C 1.924 178.544 176.600 0.034 0.000 0.989 122 E CA 1.133 57.546 56.400 0.022 0.000 0.800 122 E CB -0.026 29.684 29.700 0.017 0.000 0.746 122 E HN 0.249 nan 8.360 nan 0.000 0.452 123 I N 0.878 121.464 120.570 0.027 0.000 2.226 123 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 123 I C 2.446 178.606 176.117 0.072 0.000 1.100 123 I CA 1.225 62.547 61.300 0.036 0.000 1.374 123 I CB -0.256 37.744 38.000 0.000 0.000 1.057 123 I HN 0.211 nan 8.210 nan 0.000 0.413 124 E N 0.371 120.606 120.200 0.058 0.000 2.047 124 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 124 E C 2.243 178.918 176.600 0.125 0.000 0.987 124 E CA 1.108 57.569 56.400 0.101 0.000 0.799 124 E CB -0.050 29.687 29.700 0.061 0.000 0.752 124 E HN 0.538 nan 8.360 nan 0.000 0.449 125 Q N 0.554 120.398 119.800 0.075 0.000 2.061 125 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 125 Q C 2.064 178.099 176.000 0.058 0.000 0.984 125 Q CA 1.220 57.056 55.803 0.055 0.000 0.846 125 Q CB -0.027 28.732 28.738 0.034 0.000 0.902 125 Q HN 0.102 nan 8.270 nan 0.000 0.421 126 K N -0.465 119.978 120.400 0.073 0.000 2.217 126 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 126 K C 1.854 178.509 176.600 0.092 0.000 1.051 126 K CA 0.756 57.083 56.287 0.066 0.000 0.952 126 K CB -0.022 32.516 32.500 0.063 0.000 0.736 126 K HN 0.218 nan 8.250 nan 0.000 0.453 127 Y N 2.277 122.582 120.300 0.008 0.000 2.206 127 Y HA -0.134 4.416 4.550 0.000 0.000 0.292 127 Y C 1.507 177.413 175.900 0.010 0.000 1.123 127 Y CA 1.349 59.455 58.100 0.010 0.000 1.142 127 Y CB -0.033 38.433 38.460 0.010 0.000 1.006 127 Y HN 0.011 nan 8.280 nan 0.000 0.518 128 D N -0.644 119.725 120.400 -0.052 0.000 2.263 128 D HA -0.209 4.431 4.640 -0.000 0.000 0.208 128 D C 2.309 178.523 176.300 -0.143 0.000 0.971 128 D CA 1.140 55.062 54.000 -0.130 0.000 0.867 128 D CB -0.725 40.073 40.800 -0.003 0.000 0.929 128 D HN 0.419 nan 8.370 nan 0.000 0.492 129 C N -0.448 118.796 119.300 -0.093 0.000 2.425 129 C HA 0.083 4.543 4.460 -0.000 0.000 0.277 129 C C 2.050 176.984 174.990 -0.092 0.000 1.280 129 C CA 1.468 60.447 59.018 -0.065 0.000 1.744 129 C CB -0.921 26.804 27.740 -0.025 0.000 1.989 129 C HN 0.623 nan 8.230 nan 0.000 0.491 130 G N -0.164 108.547 108.800 -0.148 0.000 2.184 130 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.206 130 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.206 130 G C -0.045 174.812 174.900 -0.072 0.000 0.995 130 G CA 0.257 45.274 45.100 -0.138 0.000 0.651 130 G HN 0.610 nan 8.290 nan 0.000 0.511 131 E N 1.162 121.338 120.200 -0.040 0.000 2.354 131 E HA 0.521 4.871 4.350 -0.000 0.000 0.269 131 E C 0.633 177.255 176.600 0.038 0.000 1.036 131 E CA 0.413 56.816 56.400 0.005 0.000 0.876 131 E CB 0.396 30.107 29.700 0.019 0.000 1.009 131 E HN 0.536 nan 8.360 nan 0.000 0.416 132 E N 4.987 125.210 120.200 0.038 0.000 2.166 132 E HA 0.178 4.528 4.350 -0.000 0.000 0.279 132 E C -0.541 176.098 176.600 0.065 0.000 1.095 132 E CA -0.134 56.300 56.400 0.056 0.000 0.888 132 E CB 0.185 29.909 29.700 0.040 0.000 1.041 132 E HN 0.257 nan 8.360 nan 0.000 0.414 133 I N 2.685 123.310 120.570 0.091 0.000 2.474 133 I HA 0.430 4.600 4.170 -0.000 0.000 0.294 133 I C 0.042 176.208 176.117 0.082 0.000 1.005 133 I CA -1.517 59.835 61.300 0.087 0.000 1.113 133 I CB 1.561 39.628 38.000 0.112 0.000 1.289 133 I HN 0.572 nan 8.210 nan 0.000 0.436 134 L N 5.904 127.169 121.223 0.070 0.000 2.329 134 L HA 0.550 4.890 4.340 -0.000 0.000 0.279 134 L C -0.652 176.268 176.870 0.082 0.000 1.014 134 L CA -0.772 54.116 54.840 0.079 0.000 0.814 134 L CB 2.081 44.177 42.059 0.062 0.000 1.257 134 L HN 0.269 nan 8.230 nan 0.000 0.424 135 I N 1.748 122.385 120.570 0.112 0.000 2.378 135 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 135 I C 0.234 176.440 176.117 0.148 0.000 0.992 135 I CA -0.355 61.002 61.300 0.096 0.000 1.154 135 I CB 1.714 39.748 38.000 0.055 0.000 1.315 135 I HN 0.497 nan 8.210 nan 0.000 0.448 136 T N 5.857 120.475 114.554 0.107 0.000 2.761 136 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 136 T C 0.291 175.057 174.700 0.110 0.000 0.934 136 T CA -0.249 61.923 62.100 0.121 0.000 1.091 136 T CB 0.929 69.843 68.868 0.076 0.000 0.896 136 T HN 0.246 nan 8.240 nan 0.000 0.515 137 V N 5.037 125.052 119.914 0.168 0.000 2.472 137 V HA 0.556 4.676 4.120 -0.000 0.000 0.290 137 V C -0.135 176.031 176.094 0.120 0.000 1.037 137 V CA -0.868 61.498 62.300 0.110 0.000 0.908 137 V CB 1.632 33.484 31.823 0.048 0.000 0.985 137 V HN 0.700 nan 8.190 nan 0.000 0.454 138 L N 4.099 125.382 121.223 0.101 0.000 2.381 138 L HA 0.692 5.032 4.340 -0.000 0.000 0.274 138 L C -0.198 176.767 176.870 0.158 0.000 0.988 138 L CA 0.361 55.258 54.840 0.095 0.000 0.824 138 L CB 2.130 44.214 42.059 0.042 0.000 1.263 138 L HN 0.693 nan 8.230 nan 0.000 0.410 139 S N 3.762 119.533 115.700 0.119 0.000 2.472 139 S HA 0.950 5.420 4.470 -0.000 0.000 0.303 139 S C -0.711 173.962 174.600 0.122 0.000 1.099 139 S CA -0.475 57.804 58.200 0.132 0.000 1.077 139 S CB 1.748 64.993 63.200 0.076 0.000 1.031 139 S HN 0.859 nan 8.310 nan 0.000 0.487 140 A N 3.609 126.546 122.820 0.194 0.000 2.488 140 A HA 0.700 5.020 4.320 -0.000 0.000 0.295 140 A C 0.035 177.689 177.584 0.117 0.000 1.045 140 A CA -0.852 51.264 52.037 0.131 0.000 0.703 140 A CB 0.503 19.567 19.000 0.106 0.000 1.271 140 A HN 0.739 nan 8.150 nan 0.000 0.400 141 M N 0.166 119.792 119.600 0.044 0.000 7.319 141 M HA -0.245 4.235 4.480 -0.000 0.000 0.213 141 M C 1.259 177.559 176.300 -0.000 0.000 0.480 141 M CA 2.279 57.588 55.300 0.015 0.000 1.311 141 M CB -2.323 30.287 32.600 0.016 0.000 0.421 141 M HN 1.546 nan 8.290 nan 0.000 0.606 142 T N -1.339 113.198 114.554 -0.028 0.000 3.188 142 T HA 0.371 4.721 4.350 -0.000 0.000 0.250 142 T C 0.273 174.918 174.700 -0.091 0.000 1.077 142 T CA 0.778 62.851 62.100 -0.045 0.000 0.967 142 T CB 0.064 68.905 68.868 -0.045 0.000 1.006 142 T HN 0.491 nan 8.240 nan 0.000 0.552 143 E N 0.610 120.731 120.200 -0.132 0.000 2.207 143 E HA 0.531 4.881 4.350 -0.000 0.000 0.270 143 E C -1.109 175.329 176.600 -0.270 0.000 0.927 143 E CA -0.733 55.463 56.400 -0.339 0.000 0.799 143 E CB 1.462 30.749 29.700 -0.688 0.000 1.172 143 E HN 0.451 nan 8.360 nan 0.000 0.404 144 E N 1.850 121.866 120.200 -0.306 0.000 2.335 144 E HA 0.653 5.003 4.350 -0.000 0.000 0.280 144 E C -2.046 174.549 176.600 -0.008 0.000 0.918 144 E CA -0.659 55.714 56.400 -0.045 0.000 0.765 144 E CB 1.713 31.398 29.700 -0.025 0.000 1.218 144 E HN 0.538 nan 8.360 nan 0.000 0.425 145 A N 1.830 124.747 122.820 0.162 0.000 2.602 145 A HA 0.845 5.165 4.320 -0.000 0.000 0.290 145 A C -1.502 176.128 177.584 0.076 0.000 1.114 145 A CA -0.196 51.910 52.037 0.115 0.000 0.683 145 A CB 1.390 20.511 19.000 0.202 0.000 1.281 145 A HN 0.617 nan 8.150 nan 0.000 0.416 146 A N -0.075 122.756 122.820 0.018 0.000 2.289 146 A HA 0.562 4.882 4.320 -0.000 0.000 0.298 146 A C 0.647 178.242 177.584 0.018 0.000 1.208 146 A CA 0.264 52.300 52.037 -0.002 0.000 0.845 146 A CB 0.050 19.021 19.000 -0.048 0.000 1.125 146 A HN 2.012 nan 8.150 nan 0.000 0.517 147 V N -1.115 118.815 119.914 0.026 0.000 3.451 147 V HA 0.690 4.810 4.120 -0.000 0.000 0.288 147 V C 0.406 176.511 176.094 0.017 0.000 1.502 147 V CA 0.648 62.960 62.300 0.020 0.000 1.026 147 V CB -0.889 30.940 31.823 0.010 0.000 0.840 147 V HN 1.709 nan 8.190 nan 0.000 0.437 148 A N 0.013 122.848 122.820 0.024 0.000 2.586 148 A HA 0.857 5.177 4.320 -0.000 0.000 0.290 148 A C -1.692 175.911 177.584 0.031 0.000 1.086 148 A CA -0.342 51.710 52.037 0.025 0.000 0.665 148 A CB 1.891 20.909 19.000 0.030 0.000 1.279 148 A HN 0.506 nan 8.150 nan 0.000 0.423 149 I N -0.289 120.299 120.570 0.030 0.000 2.785 149 I HA 0.698 4.868 4.170 -0.000 0.000 0.302 149 I C -0.760 175.378 176.117 0.035 0.000 1.069 149 I CA -0.683 60.638 61.300 0.035 0.000 1.045 149 I CB 1.992 40.010 38.000 0.031 0.000 1.236 149 I HN 0.775 nan 8.210 nan 0.000 0.429 150 K N 0.000 120.424 120.400 0.040 0.000 2.780 150 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 150 K CA 0.000 56.308 56.287 0.034 0.000 0.838 150 K CB 0.000 32.520 32.500 0.034 0.000 1.064 150 K HN 0.000 nan 8.250 nan 0.000 0.543