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 3bod_1_A DATA FIRST_RESID 81 DATA SEQUENCE APLGSTYIFS KGGGQITYKW PPNDRPSTRA DRLAIGFSTV QKEAVLVRVD DATA SEQUENCE SSSGLGDYLE LHIHQGKIGV KFNVGTDDIA IEESNAIIND GKYHVVRFTR DATA SEQUENCE SGGNATLQVD SWPVIERYPA GRQLTIFNSQ ATIIIGGKEQ GQPFQGQLSG DATA SEQUENCE LYYNGLKVLN MAAENDANIA IVGNVRLV 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 81 A HA 0.000 nan 4.320 nan 0.000 0.244 81 A C 0.000 177.196 177.584 -0.646 0.000 1.274 81 A CA 0.000 51.704 52.037 -0.555 0.000 0.836 81 A CB 0.000 18.691 19.000 -0.516 0.000 0.831 82 P HA 0.518 nan 4.420 nan 0.000 0.271 82 P C -1.335 175.864 177.300 -0.168 0.000 1.218 82 P CA 0.055 62.890 63.100 -0.442 0.000 0.780 82 P CB 0.579 32.078 31.700 -0.335 0.000 0.901 83 L N 1.860 123.056 121.223 -0.044 0.000 2.356 83 L HA 0.636 4.878 4.340 -0.163 0.000 0.277 83 L C 0.633 177.518 176.870 0.024 0.000 0.996 83 L CA 0.833 55.667 54.840 -0.010 0.000 0.822 83 L CB 0.703 42.772 42.059 0.016 0.000 1.256 83 L HN 0.932 nan 8.230 nan 0.000 0.413 84 G N 2.995 111.803 108.800 0.013 0.000 2.527 84 G HA2 -0.189 3.673 3.960 -0.163 0.000 0.227 84 G HA3 -0.189 3.673 3.960 -0.163 0.000 0.227 84 G C -0.511 174.407 174.900 0.030 0.000 1.291 84 G CA -0.357 44.761 45.100 0.029 0.000 0.904 84 G HN 0.749 nan 8.290 nan 0.000 0.577 85 S N 0.329 116.062 115.700 0.054 0.000 2.562 85 S HA 0.568 4.940 4.470 -0.163 0.000 0.281 85 S C 0.305 174.950 174.600 0.075 0.000 1.333 85 S CA 0.745 58.966 58.200 0.035 0.000 1.052 85 S CB 1.179 64.433 63.200 0.090 0.000 0.884 85 S HN 0.896 nan 8.310 nan 0.000 0.506 86 T N 2.863 117.407 114.554 -0.017 0.000 2.861 86 T HA 0.474 4.726 4.350 -0.163 0.000 0.287 86 T C -1.321 173.336 174.700 -0.072 0.000 1.003 86 T CA -0.312 61.831 62.100 0.071 0.000 0.977 86 T CB 0.580 69.485 68.868 0.061 0.000 0.996 86 T HN 0.437 nan 8.240 nan 0.000 0.448 87 Y N 1.694 122.098 120.300 0.173 0.000 2.377 87 Y HA 0.620 5.082 4.550 -0.148 0.000 0.339 87 Y C 0.066 176.074 175.900 0.180 0.000 1.011 87 Y CA -1.019 57.140 58.100 0.099 0.000 1.093 87 Y CB 1.400 39.886 38.460 0.043 0.000 1.201 87 Y HN 0.562 nan 8.280 nan 0.000 0.455 88 I N 3.952 124.608 120.570 0.144 0.000 2.359 88 I HA 0.416 4.488 4.170 -0.163 0.000 0.294 88 I C -1.595 174.546 176.117 0.040 0.000 0.987 88 I CA -0.529 60.886 61.300 0.193 0.000 1.225 88 I CB 0.402 38.463 38.000 0.103 0.000 1.366 88 I HN 0.404 nan 8.210 nan 0.000 0.466 89 F N 5.892 125.957 119.950 0.192 0.000 2.402 89 F HA 0.439 4.873 4.527 -0.155 0.000 0.355 89 F C 0.402 176.223 175.800 0.035 0.000 1.123 89 F CA -0.269 57.817 58.000 0.144 0.000 1.021 89 F CB 1.627 40.776 39.000 0.248 0.000 1.160 89 F HN 0.340 nan 8.300 nan 0.000 0.451 90 S N 1.828 117.613 115.700 0.141 0.000 2.722 90 S HA 0.367 4.739 4.470 -0.163 0.000 0.292 90 S C -0.344 174.292 174.600 0.061 0.000 1.135 90 S CA -1.140 57.103 58.200 0.071 0.000 1.003 90 S CB 1.288 64.512 63.200 0.039 0.000 1.067 90 S HN 0.544 nan 8.310 nan 0.000 0.546 91 K N 0.139 120.557 120.400 0.030 0.000 2.530 91 K HA 0.207 4.429 4.320 -0.163 0.000 0.280 91 K C 1.172 177.791 176.600 0.032 0.000 1.004 91 K CA 1.194 57.494 56.287 0.021 0.000 1.071 91 K CB -0.394 32.112 32.500 0.010 0.000 0.876 91 K HN 0.890 nan 8.250 nan 0.000 0.487 92 G N 2.102 110.922 108.800 0.033 0.000 2.308 92 G HA2 -0.137 3.725 3.960 -0.163 0.000 0.221 92 G HA3 -0.137 3.725 3.960 -0.163 0.000 0.221 92 G C 0.460 175.395 174.900 0.057 0.000 1.032 92 G CA -0.163 44.959 45.100 0.037 0.000 0.623 92 G HN 1.558 nan 8.290 nan 0.000 0.506 93 G N -1.168 107.685 108.800 0.088 0.000 2.619 93 G HA2 0.587 4.449 3.960 -0.163 0.000 0.686 93 G HA3 0.587 4.449 3.960 -0.163 0.000 0.686 93 G C 0.332 175.330 174.900 0.163 0.000 1.256 93 G CA 0.741 45.928 45.100 0.145 0.000 0.826 93 G HN 2.356 nan 8.290 nan 0.000 0.619 94 G N -1.035 107.928 108.800 0.273 0.000 2.687 94 G HA2 0.866 4.728 3.960 -0.163 0.000 0.291 94 G HA3 0.866 4.728 3.960 -0.163 0.000 0.291 94 G C -1.119 173.971 174.900 0.317 0.000 1.420 94 G CA 0.519 45.749 45.100 0.217 0.000 0.796 94 G HN 1.076 nan 8.290 nan 0.000 0.485 95 Q N -0.352 119.579 119.800 0.218 0.000 2.327 95 Q HA 0.457 4.700 4.340 -0.163 0.000 0.265 95 Q C -1.650 174.416 176.000 0.110 0.000 0.993 95 Q CA -0.585 55.337 55.803 0.199 0.000 0.885 95 Q CB 2.271 31.068 28.738 0.098 0.000 1.379 95 Q HN 0.534 nan 8.270 nan 0.000 0.408 96 I N 2.432 123.066 120.570 0.106 0.000 2.359 96 I HA 0.422 4.494 4.170 -0.163 0.000 0.294 96 I C -0.367 175.747 176.117 -0.005 0.000 0.987 96 I CA -0.483 60.810 61.300 -0.011 0.000 1.225 96 I CB 2.100 40.037 38.000 -0.104 0.000 1.366 96 I HN 0.482 nan 8.210 nan 0.000 0.466 97 T N 5.000 119.541 114.554 -0.021 0.000 2.812 97 T HA 0.307 4.560 4.350 -0.163 0.000 0.282 97 T C -1.031 173.652 174.700 -0.029 0.000 0.990 97 T CA -0.434 61.654 62.100 -0.020 0.000 0.960 97 T CB 0.885 69.737 68.868 -0.027 0.000 0.948 97 T HN 0.292 nan 8.240 nan 0.000 0.438 98 Y N 3.114 123.307 120.300 -0.179 0.000 2.328 98 Y HA 0.526 4.975 4.550 -0.168 0.000 0.337 98 Y C 0.061 175.777 175.900 -0.307 0.000 1.008 98 Y CA -0.737 57.194 58.100 -0.280 0.000 1.129 98 Y CB 0.784 38.999 38.460 -0.408 0.000 1.185 98 Y HN 0.433 nan 8.280 nan 0.000 0.476 99 K N 7.371 127.337 120.400 -0.723 0.000 2.394 99 K HA 0.192 4.414 4.320 -0.163 0.000 0.260 99 K C -0.908 175.394 176.600 -0.497 0.000 0.967 99 K CA -0.565 55.480 56.287 -0.403 0.000 0.855 99 K CB 0.682 33.060 32.500 -0.203 0.000 1.101 99 K HN 0.677 nan 8.250 nan 0.000 0.433 100 W N 3.796 124.974 121.300 -0.204 0.000 2.137 100 W HA 0.104 4.649 4.660 -0.192 0.000 0.344 100 W C -1.913 174.542 176.519 -0.106 0.000 1.286 100 W CA -1.584 55.693 57.345 -0.114 0.000 1.240 100 W CB 0.120 29.595 29.460 0.025 0.000 1.141 100 W HN 0.420 nan 8.180 nan 0.000 0.579 101 P HA 0.001 nan 4.420 nan 0.000 0.265 101 P C -1.852 175.502 177.300 0.090 0.000 1.193 101 P CA -0.485 62.664 63.100 0.081 0.000 0.765 101 P CB 0.044 31.791 31.700 0.077 0.000 0.823 102 P HA -0.095 nan 4.420 nan 0.000 0.222 102 P C 0.162 177.476 177.300 0.024 0.000 1.147 102 P CA 1.439 64.562 63.100 0.039 0.000 0.790 102 P CB -0.140 31.574 31.700 0.022 0.000 0.780 103 N N -1.065 117.649 118.700 0.023 0.000 2.251 103 N HA 0.041 4.683 4.740 -0.163 0.000 0.217 103 N C 0.061 175.578 175.510 0.012 0.000 1.124 103 N CA 0.056 53.113 53.050 0.012 0.000 0.843 103 N CB 0.092 38.585 38.487 0.010 0.000 1.024 103 N HN -0.074 nan 8.380 nan 0.000 0.501 104 D N 0.614 121.029 120.400 0.024 0.000 3.078 104 D HA 0.129 4.671 4.640 -0.163 0.000 0.363 104 D C -0.709 175.584 176.300 -0.011 0.000 1.391 104 D CA -0.321 53.691 54.000 0.021 0.000 0.754 104 D CB 0.184 41.021 40.800 0.061 0.000 1.238 104 D HN -0.003 nan 8.370 nan 0.000 0.500 105 R N 1.380 121.829 120.500 -0.085 0.000 2.340 105 R HA 0.413 4.655 4.340 -0.163 0.000 0.300 105 R C -2.103 173.976 176.300 -0.368 0.000 1.069 105 R CA -1.251 54.690 56.100 -0.265 0.000 0.984 105 R CB 0.835 31.017 30.300 -0.196 0.000 1.003 105 R HN 0.146 nan 8.270 nan 0.000 0.459 106 P HA 0.149 nan 4.420 nan 0.000 0.278 106 P C -0.970 176.082 177.300 -0.413 0.000 1.238 106 P CA -0.432 62.390 63.100 -0.463 0.000 0.794 106 P CB 1.430 32.816 31.700 -0.523 0.000 0.955 107 S N 0.569 116.117 115.700 -0.253 0.000 2.532 107 S HA 0.646 5.018 4.470 -0.163 0.000 0.299 107 S C -0.333 174.198 174.600 -0.115 0.000 1.105 107 S CA -0.467 57.625 58.200 -0.181 0.000 1.018 107 S CB 1.371 64.509 63.200 -0.103 0.000 1.021 107 S HN 0.647 nan 8.310 nan 0.000 0.483 108 T N 0.016 114.534 114.554 -0.059 0.000 2.900 108 T HA 0.541 4.794 4.350 -0.163 0.000 0.295 108 T C 0.362 175.085 174.700 0.039 0.000 1.044 108 T CA -1.041 61.046 62.100 -0.022 0.000 0.995 108 T CB 1.781 70.632 68.868 -0.030 0.000 1.072 108 T HN 0.442 nan 8.240 nan 0.000 0.473 109 R N 0.442 120.952 120.500 0.016 0.000 2.280 109 R HA 0.553 4.795 4.340 -0.163 0.000 0.195 109 R C 0.613 176.921 176.300 0.013 0.000 0.935 109 R CA 0.280 56.394 56.100 0.023 0.000 1.033 109 R CB 0.498 30.804 30.300 0.010 0.000 0.964 109 R HN 0.817 nan 8.270 nan 0.000 0.489 110 A N 0.612 123.433 122.820 0.001 0.000 2.549 110 A HA 0.511 4.733 4.320 -0.163 0.000 0.297 110 A C -1.718 175.856 177.584 -0.017 0.000 1.061 110 A CA -0.891 51.130 52.037 -0.025 0.000 0.690 110 A CB 1.661 20.637 19.000 -0.041 0.000 1.287 110 A HN -0.056 nan 8.150 nan 0.000 0.402 111 D N 0.421 120.805 120.400 -0.026 0.000 2.601 111 D HA 0.596 5.138 4.640 -0.163 0.000 0.230 111 D C -0.908 175.396 176.300 0.006 0.000 1.106 111 D CA -0.304 53.716 54.000 0.033 0.000 0.873 111 D CB 2.061 43.014 40.800 0.256 0.000 1.515 111 D HN 0.518 nan 8.370 nan 0.000 0.468 112 R N 0.693 121.241 120.500 0.079 0.000 2.532 112 R HA 0.563 4.805 4.340 -0.163 0.000 0.297 112 R C -1.288 175.235 176.300 0.371 0.000 0.984 112 R CA -0.866 55.327 56.100 0.156 0.000 0.884 112 R CB 2.037 32.419 30.300 0.137 0.000 1.182 112 R HN 0.190 nan 8.270 nan 0.000 0.442 113 L N 2.260 123.755 121.223 0.454 0.000 2.409 113 L HA 0.839 5.081 4.340 -0.163 0.000 0.272 113 L C -1.437 175.642 176.870 0.349 0.000 0.980 113 L CA -0.307 54.842 54.840 0.515 0.000 0.826 113 L CB 1.978 44.349 42.059 0.520 0.000 1.268 113 L HN 0.798 nan 8.230 nan 0.000 0.407 114 A N 5.526 128.532 122.820 0.309 0.000 2.475 114 A HA 0.895 5.117 4.320 -0.163 0.000 0.301 114 A C -1.535 176.162 177.584 0.190 0.000 1.059 114 A CA -0.501 51.661 52.037 0.208 0.000 0.710 114 A CB 1.432 20.520 19.000 0.145 0.000 1.288 114 A HN 0.830 nan 8.150 nan 0.000 0.408 115 I N 0.456 121.118 120.570 0.153 0.000 2.841 115 I HA 0.655 4.727 4.170 -0.163 0.000 0.298 115 I C 0.085 176.306 176.117 0.174 0.000 1.304 115 I CA -0.531 60.858 61.300 0.148 0.000 1.019 115 I CB 2.222 40.261 38.000 0.066 0.000 1.282 115 I HN 0.866 nan 8.210 nan 0.000 0.432 116 G N 5.034 113.934 108.800 0.166 0.000 2.389 116 G HA2 0.695 4.557 3.960 -0.163 0.000 0.328 116 G HA3 0.695 4.557 3.960 -0.163 0.000 0.328 116 G C -1.419 173.554 174.900 0.122 0.000 1.133 116 G CA -0.400 44.676 45.100 -0.039 0.000 0.891 116 G HN 0.632 nan 8.290 nan 0.000 0.485 117 F N -0.157 119.639 119.950 -0.257 0.000 2.678 117 F HA 0.773 5.207 4.527 -0.155 0.000 0.308 117 F C -0.485 175.394 175.800 0.131 0.000 1.118 117 F CA -1.367 56.644 58.000 0.018 0.000 0.959 117 F CB 1.624 40.585 39.000 -0.066 0.000 1.305 117 F HN 0.640 nan 8.300 nan 0.000 0.443 118 S N 0.947 116.903 115.700 0.426 0.000 2.538 118 S HA 0.870 5.242 4.470 -0.163 0.000 0.288 118 S C -0.972 173.892 174.600 0.440 0.000 1.108 118 S CA -0.475 57.920 58.200 0.326 0.000 0.971 118 S CB 1.829 65.169 63.200 0.233 0.000 1.041 118 S HN 1.250 nan 8.310 nan 0.000 0.483 119 T N -0.118 114.641 114.554 0.341 0.000 2.775 119 T HA 0.435 4.687 4.350 -0.163 0.000 0.320 119 T C -0.185 174.596 174.700 0.136 0.000 1.597 119 T CA -0.000 62.218 62.100 0.198 0.000 1.022 119 T CB 1.211 70.244 68.868 0.274 0.000 1.485 119 T HN 1.556 nan 8.240 nan 0.000 0.494 120 V N 0.371 120.312 119.914 0.046 0.000 3.427 120 V HA 0.482 4.504 4.120 -0.163 0.000 0.305 120 V C 0.620 176.725 176.094 0.018 0.000 1.412 120 V CA -0.080 62.244 62.300 0.040 0.000 1.086 120 V CB -0.362 31.475 31.823 0.023 0.000 0.964 120 V HN 0.757 nan 8.190 nan 0.000 0.439 121 Q N 0.857 120.659 119.800 0.004 0.000 2.394 121 Q HA 0.324 4.566 4.340 -0.163 0.000 0.248 121 Q C 0.394 176.399 176.000 0.008 0.000 0.992 121 Q CA 0.123 55.920 55.803 -0.009 0.000 0.888 121 Q CB 1.241 29.957 28.738 -0.037 0.000 1.257 121 Q HN 0.408 nan 8.270 nan 0.000 0.462 122 K N 0.475 120.871 120.400 -0.006 0.000 2.354 122 K HA 0.104 4.326 4.320 -0.163 0.000 0.194 122 K C -0.337 176.258 176.600 -0.008 0.000 1.045 122 K CA 0.487 56.763 56.287 -0.020 0.000 1.026 122 K CB 0.794 33.273 32.500 -0.036 0.000 0.866 122 K HN 0.431 nan 8.250 nan 0.000 0.530 123 E N 0.289 120.501 120.200 0.020 0.000 2.278 123 E HA 0.543 4.795 4.350 -0.163 0.000 0.272 123 E C -1.453 175.184 176.600 0.061 0.000 0.890 123 E CA -0.570 55.867 56.400 0.061 0.000 0.770 123 E CB 2.225 31.968 29.700 0.072 0.000 1.212 123 E HN 0.102 nan 8.360 nan 0.000 0.415 124 A N 1.595 124.465 122.820 0.083 0.000 2.594 124 A HA 0.496 4.719 4.320 -0.163 0.000 0.296 124 A C -1.336 176.291 177.584 0.072 0.000 1.056 124 A CA -0.628 51.466 52.037 0.094 0.000 0.693 124 A CB 1.205 20.318 19.000 0.188 0.000 1.278 124 A HN 0.212 nan 8.150 nan 0.000 0.408 125 V N 2.944 122.880 119.914 0.037 0.000 2.407 125 V HA 0.321 4.343 4.120 -0.163 0.000 0.278 125 V C 0.643 176.667 176.094 -0.116 0.000 1.037 125 V CA -0.082 62.206 62.300 -0.021 0.000 0.900 125 V CB 1.039 32.837 31.823 -0.042 0.000 0.983 125 V HN 0.858 nan 8.190 nan 0.000 0.459 126 L N 5.362 126.453 121.223 -0.220 0.000 2.189 126 L HA 0.296 4.539 4.340 -0.163 0.000 0.199 126 L C 0.295 176.974 176.870 -0.318 0.000 1.074 126 L CA 1.185 55.768 54.840 -0.428 0.000 0.783 126 L CB 0.217 41.940 42.059 -0.560 0.000 0.955 126 L HN 0.476 nan 8.230 nan 0.000 0.460 127 V N -0.663 119.125 119.914 -0.210 0.000 2.808 127 V HA 0.502 4.524 4.120 -0.163 0.000 0.308 127 V C -0.830 175.199 176.094 -0.108 0.000 1.099 127 V CA -0.797 61.410 62.300 -0.156 0.000 0.920 127 V CB 2.541 34.273 31.823 -0.151 0.000 1.014 127 V HN 0.188 nan 8.190 nan 0.000 0.425 128 R N 2.548 123.003 120.500 -0.076 0.000 2.564 128 R HA 0.784 5.026 4.340 -0.163 0.000 0.284 128 R C -2.054 174.256 176.300 0.017 0.000 1.031 128 R CA -0.417 55.669 56.100 -0.025 0.000 0.904 128 R CB 2.300 32.589 30.300 -0.018 0.000 1.199 128 R HN 0.541 nan 8.270 nan 0.000 0.443 129 V N 4.267 124.229 119.914 0.080 0.000 2.370 129 V HA 0.368 4.391 4.120 -0.163 0.000 0.283 129 V C -0.316 175.992 176.094 0.357 0.000 1.023 129 V CA -0.562 61.850 62.300 0.188 0.000 0.857 129 V CB 1.529 33.455 31.823 0.172 0.000 0.985 129 V HN 0.756 nan 8.190 nan 0.000 0.443 130 D N 2.058 122.627 120.400 0.282 0.000 2.299 130 D HA 0.481 5.023 4.640 -0.163 0.000 0.243 130 D C -0.308 176.128 176.300 0.226 0.000 0.982 130 D CA -0.108 54.057 54.000 0.275 0.000 0.924 130 D CB 2.454 43.352 40.800 0.163 0.000 1.238 130 D HN 0.545 nan 8.370 nan 0.000 0.484 131 S N -0.818 115.019 115.700 0.228 0.000 2.690 131 S HA 0.319 4.692 4.470 -0.163 0.000 0.291 131 S C 0.786 175.438 174.600 0.088 0.000 1.138 131 S CA -0.445 57.832 58.200 0.128 0.000 1.013 131 S CB 1.203 64.519 63.200 0.194 0.000 1.053 131 S HN 0.395 nan 8.310 nan 0.000 0.539 132 S N 0.809 116.536 115.700 0.044 0.000 2.539 132 S HA 0.082 4.455 4.470 -0.163 0.000 0.221 132 S C 1.280 175.899 174.600 0.031 0.000 0.987 132 S CA 0.360 58.583 58.200 0.038 0.000 0.929 132 S CB -0.299 62.916 63.200 0.026 0.000 0.832 132 S HN 0.802 nan 8.310 nan 0.000 0.492 133 S N 0.797 116.520 115.700 0.037 0.000 2.607 133 S HA 0.366 4.738 4.470 -0.163 0.000 0.224 133 S C 1.747 176.369 174.600 0.038 0.000 0.969 133 S CA 0.455 58.674 58.200 0.032 0.000 0.927 133 S CB -0.853 62.367 63.200 0.034 0.000 0.772 133 S HN 1.429 nan 8.310 nan 0.000 0.533 134 G N 0.661 109.488 108.800 0.045 0.000 2.155 134 G HA2 -0.220 3.642 3.960 -0.163 0.000 0.257 134 G HA3 -0.220 3.642 3.960 -0.163 0.000 0.257 134 G C 0.400 175.327 174.900 0.045 0.000 0.983 134 G CA 0.504 45.628 45.100 0.040 0.000 0.676 134 G HN 0.494 nan 8.290 nan 0.000 0.528 135 L N -0.133 121.126 121.223 0.060 0.000 2.554 135 L HA 0.475 4.717 4.340 -0.163 0.000 0.225 135 L C 2.278 179.197 176.870 0.082 0.000 1.104 135 L CA 1.597 56.475 54.840 0.063 0.000 0.866 135 L CB -0.420 41.678 42.059 0.065 0.000 1.047 135 L HN 1.315 nan 8.230 nan 0.000 0.468 136 G N -0.698 108.165 108.800 0.106 0.000 2.176 136 G HA2 -0.253 3.609 3.960 -0.163 0.000 0.253 136 G HA3 -0.253 3.609 3.960 -0.163 0.000 0.253 136 G C 0.098 175.132 174.900 0.224 0.000 0.979 136 G CA 0.157 45.340 45.100 0.139 0.000 0.641 136 G HN 0.347 nan 8.290 nan 0.000 0.530 137 D N 0.199 120.720 120.400 0.203 0.000 2.443 137 D HA 0.525 5.067 4.640 -0.163 0.000 0.239 137 D C 0.430 176.900 176.300 0.283 0.000 1.136 137 D CA 1.149 55.252 54.000 0.172 0.000 0.879 137 D CB 0.306 41.294 40.800 0.313 0.000 1.195 137 D HN 0.763 nan 8.370 nan 0.000 0.443 138 Y N -0.334 119.900 120.300 -0.109 0.000 2.656 138 Y HA 0.624 5.064 4.550 -0.182 0.000 0.334 138 Y C -2.191 173.517 175.900 -0.321 0.000 1.179 138 Y CA -1.590 56.459 58.100 -0.084 0.000 1.050 138 Y CB 0.954 39.406 38.460 -0.013 0.000 1.308 138 Y HN 0.222 nan 8.280 nan 0.000 0.456 139 L N 2.167 123.367 121.223 -0.038 0.000 2.470 139 L HA 0.659 4.901 4.340 -0.163 0.000 0.268 139 L C -1.521 175.361 176.870 0.020 0.000 0.964 139 L CA -0.535 54.214 54.840 -0.152 0.000 0.839 139 L CB 2.128 44.065 42.059 -0.203 0.000 1.276 139 L HN 0.920 nan 8.230 nan 0.000 0.403 140 E N 4.796 125.000 120.200 0.006 0.000 2.275 140 E HA 0.544 4.796 4.350 -0.163 0.000 0.270 140 E C -1.860 174.726 176.600 -0.024 0.000 0.882 140 E CA -0.660 55.739 56.400 -0.003 0.000 0.758 140 E CB 1.666 31.375 29.700 0.015 0.000 1.195 140 E HN 0.752 nan 8.360 nan 0.000 0.419 141 L N 5.802 126.992 121.223 -0.055 0.000 2.282 141 L HA 0.513 4.755 4.340 -0.163 0.000 0.288 141 L C -0.293 176.570 176.870 -0.013 0.000 1.033 141 L CA -0.714 54.089 54.840 -0.061 0.000 0.807 141 L CB 1.020 42.989 42.059 -0.150 0.000 1.209 141 L HN 0.600 nan 8.230 nan 0.000 0.423 142 H N 2.919 121.886 119.070 -0.173 0.000 3.008 142 H HA 0.553 5.004 4.556 -0.175 0.000 0.354 142 H C -1.436 173.813 175.328 -0.131 0.000 1.252 142 H CA -1.054 54.903 56.048 -0.151 0.000 1.117 142 H CB 1.670 31.372 29.762 -0.100 0.000 1.857 142 H HN 0.388 nan 8.280 nan 0.000 0.547 143 I N 1.741 122.227 120.570 -0.140 0.000 2.377 143 I HA 0.237 4.309 4.170 -0.163 0.000 0.293 143 I C -0.673 175.461 176.117 0.028 0.000 0.987 143 I CA -0.395 60.815 61.300 -0.150 0.000 1.185 143 I CB 1.259 39.208 38.000 -0.085 0.000 1.341 143 I HN 0.573 nan 8.210 nan 0.000 0.455 144 H N 5.352 124.348 119.070 -0.122 0.000 2.759 144 H HA 0.269 4.726 4.556 -0.164 0.000 0.354 144 H C -0.739 174.564 175.328 -0.042 0.000 1.074 144 H CA -0.608 55.431 56.048 -0.017 0.000 1.226 144 H CB 1.235 31.035 29.762 0.064 0.000 1.648 144 H HN 0.564 nan 8.280 nan 0.000 0.529 145 Q N 3.669 123.176 119.800 -0.488 0.000 2.411 145 Q HA -0.254 3.988 4.340 -0.163 0.000 0.305 145 Q C 0.910 176.793 176.000 -0.194 0.000 1.273 145 Q CA 1.119 56.702 55.803 -0.367 0.000 0.895 145 Q CB -1.521 26.926 28.738 -0.486 0.000 1.198 145 Q HN 1.265 nan 8.270 nan 0.000 0.470 146 G N -1.103 107.621 108.800 -0.126 0.000 2.184 146 G HA2 -0.305 3.557 3.960 -0.163 0.000 0.264 146 G HA3 -0.305 3.557 3.960 -0.163 0.000 0.264 146 G C -0.097 174.744 174.900 -0.098 0.000 0.975 146 G CA 0.612 45.661 45.100 -0.085 0.000 0.642 146 G HN 0.164 nan 8.290 nan 0.000 0.536 147 K N -0.178 120.147 120.400 -0.125 0.000 2.270 147 K HA 0.653 4.875 4.320 -0.163 0.000 0.255 147 K C -0.276 176.217 176.600 -0.177 0.000 0.936 147 K CA -1.201 54.998 56.287 -0.146 0.000 0.809 147 K CB 2.389 34.800 32.500 -0.148 0.000 1.131 147 K HN 0.177 nan 8.250 nan 0.000 0.427 148 I N 1.014 121.474 120.570 -0.183 0.000 2.519 148 I HA 0.423 4.495 4.170 -0.163 0.000 0.287 148 I C 0.310 176.278 176.117 -0.249 0.000 1.047 148 I CA 0.707 61.864 61.300 -0.238 0.000 1.381 148 I CB 0.989 38.896 38.000 -0.155 0.000 1.417 148 I HN 0.733 nan 8.210 nan 0.000 0.540 149 G N 5.238 113.818 108.800 -0.368 0.000 2.649 149 G HA2 0.590 4.452 3.960 -0.163 0.000 0.290 149 G HA3 0.590 4.452 3.960 -0.163 0.000 0.290 149 G C -2.021 172.770 174.900 -0.181 0.000 1.426 149 G CA -0.506 44.434 45.100 -0.265 0.000 0.794 149 G HN 0.623 nan 8.290 nan 0.000 0.483 150 V N -0.069 119.844 119.914 -0.000 0.000 2.823 150 V HA 0.884 4.906 4.120 -0.163 0.000 0.312 150 V C -1.114 175.056 176.094 0.127 0.000 1.072 150 V CA -0.871 61.441 62.300 0.021 0.000 0.937 150 V CB 1.966 33.701 31.823 -0.147 0.000 1.013 150 V HN 0.973 nan 8.190 nan 0.000 0.430 151 K N 5.564 126.025 120.400 0.101 0.000 2.468 151 K HA 0.740 4.963 4.320 -0.163 0.000 0.252 151 K C -1.425 175.197 176.600 0.037 0.000 0.932 151 K CA -0.550 55.774 56.287 0.062 0.000 0.794 151 K CB 2.290 34.824 32.500 0.058 0.000 1.241 151 K HN 0.639 nan 8.250 nan 0.000 0.428 152 F N -1.001 118.757 119.950 -0.320 0.000 2.685 152 F HA 0.623 5.051 4.527 -0.165 0.000 0.315 152 F C -1.672 173.665 175.800 -0.772 0.000 1.126 152 F CA -0.910 56.661 58.000 -0.715 0.000 0.950 152 F CB 2.023 40.708 39.000 -0.525 0.000 1.360 152 F HN 0.554 nan 8.300 nan 0.000 0.469 153 N N 1.008 119.193 118.700 -0.858 0.000 2.503 153 N HA 0.334 4.976 4.740 -0.163 0.000 0.287 153 N C -0.747 174.566 175.510 -0.328 0.000 1.096 153 N CA -0.405 52.315 53.050 -0.550 0.000 0.936 153 N CB 2.364 40.561 38.487 -0.483 0.000 1.570 153 N HN 0.935 nan 8.380 nan 0.000 0.504 154 V N 1.101 120.951 119.914 -0.107 0.000 3.376 154 V HA 0.643 4.665 4.120 -0.163 0.000 0.313 154 V C 1.084 177.186 176.094 0.013 0.000 1.393 154 V CA 0.789 63.069 62.300 -0.034 0.000 1.125 154 V CB 0.149 32.001 31.823 0.047 0.000 1.037 154 V HN 0.806 nan 8.190 nan 0.000 0.440 155 G N -0.213 108.578 108.800 -0.015 0.000 3.211 155 G HA2 -0.173 3.690 3.960 -0.163 0.000 0.202 155 G HA3 -0.173 3.690 3.960 -0.163 0.000 0.202 155 G C 0.577 175.473 174.900 -0.006 0.000 1.035 155 G CA 0.400 45.505 45.100 0.008 0.000 0.846 155 G HN 0.392 nan 8.290 nan 0.000 0.464 156 T N 1.103 115.644 114.554 -0.022 0.000 3.311 156 T HA 0.359 4.611 4.350 -0.163 0.000 0.202 156 T C 0.222 174.893 174.700 -0.049 0.000 0.880 156 T CA 1.041 63.125 62.100 -0.026 0.000 2.029 156 T CB 0.031 68.886 68.868 -0.021 0.000 1.693 156 T HN 0.250 nan 8.240 nan 0.000 0.438 157 D N 1.230 121.580 120.400 -0.083 0.000 2.340 157 D HA 0.324 4.866 4.640 -0.163 0.000 0.243 157 D C -1.021 175.170 176.300 -0.182 0.000 0.988 157 D CA -0.501 53.438 54.000 -0.102 0.000 0.959 157 D CB 0.959 41.705 40.800 -0.091 0.000 1.226 157 D HN 0.244 nan 8.370 nan 0.000 0.509 158 D N 1.080 121.386 120.400 -0.156 0.000 2.343 158 D HA 0.170 4.712 4.640 -0.163 0.000 0.255 158 D C 0.072 176.189 176.300 -0.304 0.000 1.187 158 D CA 0.024 53.896 54.000 -0.214 0.000 0.875 158 D CB 1.265 42.029 40.800 -0.060 0.000 1.136 158 D HN 0.133 nan 8.370 nan 0.000 0.469 159 I N 1.587 121.814 120.570 -0.572 0.000 2.354 159 I HA 0.402 4.474 4.170 -0.163 0.000 0.292 159 I C 0.285 176.164 176.117 -0.397 0.000 0.989 159 I CA -0.950 60.002 61.300 -0.581 0.000 1.188 159 I CB 0.990 38.366 38.000 -1.039 0.000 1.342 159 I HN 0.239 nan 8.210 nan 0.000 0.457 160 A N 8.051 130.772 122.820 -0.164 0.000 2.330 160 A HA 0.877 5.099 4.320 -0.163 0.000 0.313 160 A C -0.660 176.937 177.584 0.022 0.000 1.124 160 A CA -0.470 51.544 52.037 -0.037 0.000 0.774 160 A CB 1.062 20.052 19.000 -0.016 0.000 1.198 160 A HN 0.620 nan 8.150 nan 0.000 0.465 161 I N 1.516 122.133 120.570 0.079 0.000 2.466 161 I HA 0.439 4.511 4.170 -0.163 0.000 0.289 161 I C -0.165 175.981 176.117 0.048 0.000 1.026 161 I CA -0.295 61.054 61.300 0.081 0.000 1.078 161 I CB 2.101 40.188 38.000 0.145 0.000 1.249 161 I HN 0.778 nan 8.210 nan 0.000 0.429 162 E N 4.421 124.631 120.200 0.017 0.000 2.199 162 E HA 0.263 4.515 4.350 -0.163 0.000 0.269 162 E C -1.001 175.571 176.600 -0.047 0.000 0.899 162 E CA -0.768 55.615 56.400 -0.029 0.000 0.772 162 E CB 1.844 31.531 29.700 -0.021 0.000 1.155 162 E HN 0.484 nan 8.360 nan 0.000 0.408 163 E N 2.399 122.544 120.200 -0.091 0.000 1.941 163 E HA 0.129 4.381 4.350 -0.163 0.000 0.275 163 E C -0.563 175.917 176.600 -0.200 0.000 1.113 163 E CA 0.173 56.483 56.400 -0.149 0.000 0.878 163 E CB 0.428 30.015 29.700 -0.189 0.000 1.070 163 E HN 0.381 nan 8.360 nan 0.000 0.399 164 S N 3.977 119.581 115.700 -0.160 0.000 2.522 164 S HA 0.056 4.428 4.470 -0.163 0.000 0.227 164 S C 0.934 175.416 174.600 -0.196 0.000 0.986 164 S CA 0.228 58.342 58.200 -0.143 0.000 0.929 164 S CB 0.054 63.208 63.200 -0.076 0.000 0.769 164 S HN 0.512 nan 8.310 nan 0.000 0.529 165 N N 1.207 119.709 118.700 -0.329 0.000 2.564 165 N HA 0.215 4.857 4.740 -0.163 0.000 0.202 165 N C 0.593 175.724 175.510 -0.632 0.000 1.052 165 N CA 0.217 53.034 53.050 -0.388 0.000 0.872 165 N CB -0.214 38.105 38.487 -0.279 0.000 1.303 165 N HN 0.249 nan 8.380 nan 0.000 0.440 166 A N 2.121 124.235 122.820 -1.177 0.000 2.566 166 A HA 0.112 4.334 4.320 -0.163 0.000 0.245 166 A C 0.429 177.735 177.584 -0.464 0.000 1.056 166 A CA 0.186 51.531 52.037 -1.153 0.000 0.757 166 A CB -0.543 17.645 19.000 -1.352 0.000 0.979 166 A HN 0.234 nan 8.150 nan 0.000 0.508 167 I N 3.390 123.833 120.570 -0.213 0.000 2.452 167 I HA 0.073 4.145 4.170 -0.163 0.000 0.287 167 I C 0.781 176.697 176.117 -0.335 0.000 1.079 167 I CA 0.108 61.317 61.300 -0.151 0.000 1.387 167 I CB 0.723 38.721 38.000 -0.002 0.000 1.404 167 I HN 0.764 nan 8.210 nan 0.000 0.522 168 I N 2.376 122.754 120.570 -0.320 0.000 4.240 168 I HA 0.189 4.261 4.170 -0.163 0.000 0.331 168 I C 0.547 176.640 176.117 -0.041 0.000 1.381 168 I CA 0.153 61.154 61.300 -0.498 0.000 1.136 168 I CB -0.162 37.739 38.000 -0.165 0.000 1.137 168 I HN 0.512 nan 8.210 nan 0.000 0.411 169 N N 0.697 119.413 118.700 0.026 0.000 2.535 169 N HA 0.096 4.738 4.740 -0.163 0.000 0.294 169 N C -0.050 175.519 175.510 0.099 0.000 1.408 169 N CA -0.129 52.986 53.050 0.108 0.000 0.927 169 N CB -0.490 38.040 38.487 0.072 0.000 1.276 169 N HN 0.442 nan 8.380 nan 0.000 0.505 170 D N -1.771 118.713 120.400 0.139 0.000 2.363 170 D HA 0.201 4.743 4.640 -0.163 0.000 0.214 170 D C 1.215 177.586 176.300 0.119 0.000 1.093 170 D CA 0.081 54.156 54.000 0.124 0.000 0.837 170 D CB -0.322 40.563 40.800 0.141 0.000 0.948 170 D HN 0.299 nan 8.370 nan 0.000 0.507 171 G N 0.197 109.079 108.800 0.136 0.000 2.184 171 G HA2 -0.332 3.530 3.960 -0.163 0.000 0.264 171 G HA3 -0.332 3.530 3.960 -0.163 0.000 0.264 171 G C 0.242 175.198 174.900 0.093 0.000 0.975 171 G CA 0.434 45.602 45.100 0.112 0.000 0.642 171 G HN 0.481 nan 8.290 nan 0.000 0.536 172 K N -0.985 119.460 120.400 0.075 0.000 2.132 172 K HA 0.568 4.790 4.320 -0.163 0.000 0.241 172 K C -0.219 176.251 176.600 -0.217 0.000 1.000 172 K CA -1.077 55.183 56.287 -0.045 0.000 0.911 172 K CB 1.042 33.493 32.500 -0.081 0.000 1.093 172 K HN 0.091 nan 8.250 nan 0.000 0.460 173 Y N 2.179 122.254 120.300 -0.376 0.000 2.377 173 Y HA 0.058 4.510 4.550 -0.164 0.000 0.330 173 Y C -0.324 175.121 175.900 -0.759 0.000 1.108 173 Y CA 0.449 58.308 58.100 -0.402 0.000 1.308 173 Y CB 0.396 38.730 38.460 -0.211 0.000 1.216 173 Y HN 0.441 nan 8.280 nan 0.000 0.518 174 H N 3.775 122.259 119.070 -0.978 0.000 2.895 174 H HA 0.576 5.032 4.556 -0.167 0.000 0.373 174 H C -1.298 173.427 175.328 -1.005 0.000 1.174 174 H CA -0.846 54.672 56.048 -0.883 0.000 1.144 174 H CB 1.872 31.085 29.762 -0.915 0.000 1.793 174 H HN 0.409 nan 8.280 nan 0.000 0.551 175 V N 2.223 121.942 119.914 -0.325 0.000 2.487 175 V HA 0.223 4.245 4.120 -0.163 0.000 0.298 175 V C -0.190 175.953 176.094 0.081 0.000 1.028 175 V CA -0.778 61.449 62.300 -0.123 0.000 0.860 175 V CB 2.260 34.062 31.823 -0.035 0.000 0.991 175 V HN 0.449 nan 8.190 nan 0.000 0.427 176 V N 6.793 126.821 119.914 0.189 0.000 2.513 176 V HA 0.670 4.692 4.120 -0.163 0.000 0.299 176 V C -0.348 175.831 176.094 0.142 0.000 1.035 176 V CA -0.503 61.902 62.300 0.175 0.000 0.889 176 V CB 1.756 33.688 31.823 0.182 0.000 0.988 176 V HN 0.938 nan 8.190 nan 0.000 0.440 177 R N 5.820 126.399 120.500 0.132 0.000 2.439 177 R HA 0.499 4.741 4.340 -0.163 0.000 0.310 177 R C -1.572 174.831 176.300 0.171 0.000 0.955 177 R CA -0.371 55.805 56.100 0.128 0.000 0.853 177 R CB 2.202 32.544 30.300 0.070 0.000 1.171 177 R HN 0.694 nan 8.270 nan 0.000 0.449 178 F N 2.206 122.176 119.950 0.033 0.000 2.495 178 F HA 0.567 5.003 4.527 -0.151 0.000 0.327 178 F C -0.437 175.360 175.800 -0.005 0.000 1.103 178 F CA -0.306 57.698 58.000 0.008 0.000 0.949 178 F CB 1.953 40.959 39.000 0.010 0.000 1.142 178 F HN 0.528 nan 8.300 nan 0.000 0.457 179 T N 3.871 117.843 114.554 -0.971 0.000 2.906 179 T HA 0.633 4.885 4.350 -0.163 0.000 0.295 179 T C -1.279 172.669 174.700 -1.253 0.000 1.061 179 T CA -0.980 60.610 62.100 -0.851 0.000 1.000 179 T CB 2.058 70.695 68.868 -0.386 0.000 1.103 179 T HN 0.975 nan 8.240 nan 0.000 0.486 180 R N 0.712 120.758 120.500 -0.758 0.000 2.604 180 R HA 0.632 4.874 4.340 -0.163 0.000 0.281 180 R C -1.714 174.428 176.300 -0.264 0.000 1.020 180 R CA -0.557 55.209 56.100 -0.556 0.000 0.899 180 R CB 2.125 32.103 30.300 -0.538 0.000 1.205 180 R HN 0.739 nan 8.270 nan 0.000 0.450 181 S N 2.711 118.305 115.700 -0.177 0.000 2.774 181 S HA 0.552 4.924 4.470 -0.163 0.000 0.297 181 S C 0.296 174.879 174.600 -0.029 0.000 1.143 181 S CA 0.569 58.721 58.200 -0.080 0.000 1.090 181 S CB 0.937 64.102 63.200 -0.058 0.000 1.019 181 S HN 1.098 nan 8.310 nan 0.000 0.482 182 G N 4.481 113.278 108.800 -0.004 0.000 2.596 182 G HA2 -0.285 3.578 3.960 -0.163 0.000 0.304 182 G HA3 -0.285 3.578 3.960 -0.163 0.000 0.304 182 G C 0.927 175.866 174.900 0.066 0.000 1.189 182 G CA 0.344 45.465 45.100 0.034 0.000 0.986 182 G HN 1.546 nan 8.290 nan 0.000 0.548 183 G N 0.524 109.380 108.800 0.093 0.000 2.939 183 G HA2 0.313 4.175 3.960 -0.163 0.000 0.210 183 G HA3 0.313 4.175 3.960 -0.163 0.000 0.210 183 G C 0.557 175.560 174.900 0.173 0.000 1.160 183 G CA 0.830 46.022 45.100 0.153 0.000 0.770 183 G HN 0.660 nan 8.290 nan 0.000 0.543 184 N N 0.780 119.527 118.700 0.077 0.000 2.508 184 N HA 0.666 5.308 4.740 -0.163 0.000 0.285 184 N C -0.347 175.086 175.510 -0.128 0.000 1.144 184 N CA 0.040 53.064 53.050 -0.043 0.000 0.978 184 N CB 1.996 40.430 38.487 -0.089 0.000 1.180 184 N HN 0.191 nan 8.380 nan 0.000 0.484 185 A N -0.154 122.543 122.820 -0.205 0.000 2.610 185 A HA 0.750 4.972 4.320 -0.163 0.000 0.291 185 A C -0.671 176.762 177.584 -0.252 0.000 1.086 185 A CA -0.653 51.228 52.037 -0.259 0.000 0.677 185 A CB 1.242 20.227 19.000 -0.025 0.000 1.278 185 A HN 0.648 nan 8.150 nan 0.000 0.414 186 T N -1.429 112.942 114.554 -0.305 0.000 2.896 186 T HA 0.744 4.996 4.350 -0.163 0.000 0.297 186 T C -1.267 173.406 174.700 -0.044 0.000 1.108 186 T CA -0.602 61.406 62.100 -0.153 0.000 1.004 186 T CB 1.412 70.191 68.868 -0.149 0.000 1.159 186 T HN 1.599 nan 8.240 nan 0.000 0.499 187 L N 0.784 122.038 121.223 0.052 0.000 2.422 187 L HA 0.749 4.991 4.340 -0.163 0.000 0.264 187 L C -1.091 175.827 176.870 0.079 0.000 0.984 187 L CA -0.315 54.596 54.840 0.119 0.000 0.819 187 L CB 2.186 44.335 42.059 0.151 0.000 1.330 187 L HN 1.018 nan 8.230 nan 0.000 0.410 188 Q N 2.808 122.661 119.800 0.089 0.000 2.353 188 Q HA 0.641 4.884 4.340 -0.163 0.000 0.275 188 Q C -2.188 173.874 176.000 0.103 0.000 1.029 188 Q CA -0.689 55.171 55.803 0.095 0.000 0.848 188 Q CB 2.674 31.466 28.738 0.089 0.000 1.390 188 Q HN 0.531 nan 8.270 nan 0.000 0.401 189 V N 4.207 124.190 119.914 0.115 0.000 2.495 189 V HA 0.313 4.335 4.120 -0.163 0.000 0.298 189 V C 0.044 176.277 176.094 0.231 0.000 1.031 189 V CA -0.175 62.194 62.300 0.115 0.000 0.871 189 V CB 1.524 33.335 31.823 -0.020 0.000 0.988 189 V HN 1.033 nan 8.190 nan 0.000 0.432 190 D N 3.388 123.902 120.400 0.190 0.000 3.771 190 D HA -0.243 4.299 4.640 -0.163 0.000 0.145 190 D C 1.257 177.672 176.300 0.192 0.000 0.892 190 D CA 2.011 56.138 54.000 0.212 0.000 1.080 190 D CB -0.885 40.111 40.800 0.328 0.000 0.498 190 D HN 0.886 nan 8.370 nan 0.000 0.499 191 S N -0.894 114.919 115.700 0.188 0.000 2.601 191 S HA 0.302 4.674 4.470 -0.163 0.000 0.244 191 S C -0.166 174.459 174.600 0.041 0.000 1.001 191 S CA -0.583 57.663 58.200 0.076 0.000 0.984 191 S CB -0.260 62.937 63.200 -0.005 0.000 0.842 191 S HN 0.372 nan 8.310 nan 0.000 0.474 192 W N 2.746 124.060 121.300 0.023 0.000 2.126 192 W HA 0.419 4.982 4.660 -0.161 0.000 0.346 192 W C -2.522 174.008 176.519 0.019 0.000 1.279 192 W CA -1.776 55.581 57.345 0.020 0.000 1.259 192 W CB -0.342 29.129 29.460 0.019 0.000 1.133 192 W HN 0.081 nan 8.180 nan 0.000 0.592 193 P HA -0.045 nan 4.420 nan 0.000 0.265 193 P C -0.489 176.901 177.300 0.151 0.000 1.187 193 P CA -0.005 63.188 63.100 0.155 0.000 0.766 193 P CB 0.235 32.021 31.700 0.143 0.000 0.820 194 V N 5.116 125.090 119.914 0.099 0.000 2.655 194 V HA 0.004 4.026 4.120 -0.163 0.000 0.300 194 V C 0.776 176.912 176.094 0.069 0.000 1.044 194 V CA 0.413 62.758 62.300 0.075 0.000 1.095 194 V CB -0.160 31.691 31.823 0.046 0.000 0.952 194 V HN 0.339 nan 8.190 nan 0.000 0.485 195 I N 4.942 125.547 120.570 0.058 0.000 2.315 195 I HA 0.363 4.435 4.170 -0.163 0.000 0.291 195 I C 0.214 176.341 176.117 0.015 0.000 1.006 195 I CA -0.138 61.192 61.300 0.049 0.000 1.265 195 I CB 0.817 38.848 38.000 0.052 0.000 1.387 195 I HN 0.638 nan 8.210 nan 0.000 0.475 196 E N 5.920 126.127 120.200 0.012 0.000 2.145 196 E HA 0.445 4.697 4.350 -0.163 0.000 0.270 196 E C -0.696 175.839 176.600 -0.109 0.000 0.906 196 E CA -0.992 55.364 56.400 -0.073 0.000 0.761 196 E CB 2.149 31.867 29.700 0.030 0.000 1.116 196 E HN 0.271 nan 8.360 nan 0.000 0.408 197 R N 2.852 123.207 120.500 -0.242 0.000 2.343 197 R HA 0.248 4.490 4.340 -0.163 0.000 0.320 197 R C -1.825 174.259 176.300 -0.360 0.000 0.956 197 R CA -0.519 55.489 56.100 -0.152 0.000 0.836 197 R CB 0.296 30.587 30.300 -0.016 0.000 1.151 197 R HN 0.503 nan 8.270 nan 0.000 0.450 198 Y N 5.800 126.128 120.300 0.047 0.000 2.842 198 Y HA 0.375 4.830 4.550 -0.158 0.000 0.334 198 Y C -1.733 174.185 175.900 0.031 0.000 1.019 198 Y CA -2.225 55.898 58.100 0.039 0.000 1.258 198 Y CB 1.162 39.637 38.460 0.025 0.000 1.106 198 Y HN 0.574 nan 8.280 nan 0.000 0.545 199 P HA 0.219 nan 4.420 nan 0.000 0.271 199 P C -0.277 177.068 177.300 0.075 0.000 1.218 199 P CA -0.287 62.855 63.100 0.070 0.000 0.780 199 P CB 0.939 32.652 31.700 0.023 0.000 0.901 200 A N 1.996 124.845 122.820 0.048 0.000 2.332 200 A HA 0.633 4.855 4.320 -0.163 0.000 0.258 200 A C 0.854 178.454 177.584 0.026 0.000 1.087 200 A CA 0.491 52.551 52.037 0.038 0.000 0.802 200 A CB -0.709 18.307 19.000 0.026 0.000 1.042 200 A HN 0.876 nan 8.150 nan 0.000 0.489 201 G N -0.051 108.763 108.800 0.023 0.000 2.693 201 G HA2 -0.131 3.731 3.960 -0.163 0.000 0.226 201 G HA3 -0.131 3.731 3.960 -0.163 0.000 0.226 201 G C 0.141 175.053 174.900 0.019 0.000 1.354 201 G CA 0.195 45.305 45.100 0.016 0.000 0.873 201 G HN 1.253 nan 8.290 nan 0.000 0.562 202 R N 0.437 120.945 120.500 0.014 0.000 2.522 202 R HA 0.357 4.599 4.340 -0.163 0.000 0.284 202 R C -0.252 176.058 176.300 0.017 0.000 1.032 202 R CA 0.585 56.694 56.100 0.015 0.000 1.049 202 R CB 0.160 30.467 30.300 0.011 0.000 0.956 202 R HN 0.501 nan 8.270 nan 0.000 0.422 203 Q N 4.374 124.189 119.800 0.025 0.000 2.331 203 Q HA 0.297 4.539 4.340 -0.163 0.000 0.272 203 Q C -0.607 175.414 176.000 0.035 0.000 1.062 203 Q CA -0.772 55.049 55.803 0.030 0.000 0.806 203 Q CB 2.245 31.011 28.738 0.047 0.000 1.312 203 Q HN 0.603 nan 8.270 nan 0.000 0.431 204 L N 0.862 122.106 121.223 0.034 0.000 2.456 204 L HA 0.394 4.636 4.340 -0.163 0.000 0.257 204 L C 1.384 178.288 176.870 0.057 0.000 1.162 204 L CA 0.136 55.000 54.840 0.040 0.000 0.808 204 L CB 0.653 42.734 42.059 0.036 0.000 1.136 204 L HN 0.868 nan 8.230 nan 0.000 0.466 205 T N -3.211 111.377 114.554 0.056 0.000 2.986 205 T HA 0.363 4.615 4.350 -0.163 0.000 0.264 205 T C 0.292 175.033 174.700 0.069 0.000 0.964 205 T CA -0.190 61.945 62.100 0.059 0.000 0.895 205 T CB 0.092 68.986 68.868 0.044 0.000 1.163 205 T HN 0.228 nan 8.240 nan 0.000 0.517 206 I N 2.668 123.284 120.570 0.078 0.000 2.336 206 I HA 0.428 4.500 4.170 -0.163 0.000 0.292 206 I C -0.715 175.513 176.117 0.185 0.000 0.991 206 I CA -1.204 60.156 61.300 0.100 0.000 1.227 206 I CB 1.336 39.375 38.000 0.065 0.000 1.366 206 I HN 0.084 nan 8.210 nan 0.000 0.466 207 F N 6.991 126.944 119.950 0.005 0.000 2.423 207 F HA 0.339 4.745 4.527 -0.202 0.000 0.356 207 F C 0.050 175.841 175.800 -0.015 0.000 1.170 207 F CA -1.211 56.796 58.000 0.012 0.000 1.163 207 F CB -0.499 38.520 39.000 0.031 0.000 1.318 207 F HN 0.422 nan 8.300 nan 0.000 0.569 208 N N 2.759 121.624 118.700 0.274 0.000 2.520 208 N HA 0.107 4.749 4.740 -0.163 0.000 0.273 208 N C 0.204 175.665 175.510 -0.082 0.000 1.155 208 N CA 0.182 53.261 53.050 0.049 0.000 0.967 208 N CB 0.871 39.405 38.487 0.078 0.000 1.092 208 N HN 0.549 nan 8.380 nan 0.000 0.457 209 S N 0.620 116.222 115.700 -0.163 0.000 3.405 209 S HA -0.238 4.134 4.470 -0.163 0.000 0.373 209 S C -0.487 173.952 174.600 -0.270 0.000 0.939 209 S CA 0.167 58.253 58.200 -0.191 0.000 1.295 209 S CB -1.125 62.025 63.200 -0.084 0.000 0.919 209 S HN 0.530 nan 8.310 nan 0.000 0.535 210 Q N 0.989 120.472 119.800 -0.528 0.000 2.289 210 Q HA 0.451 4.693 4.340 -0.163 0.000 0.273 210 Q C 1.115 176.910 176.000 -0.342 0.000 1.029 210 Q CA 0.563 55.998 55.803 -0.615 0.000 0.896 210 Q CB 0.863 28.970 28.738 -1.051 0.000 1.182 210 Q HN 0.619 nan 8.270 nan 0.000 0.385 211 A N 2.599 125.457 122.820 0.063 0.000 2.013 211 A HA 0.165 4.387 4.320 -0.163 0.000 0.204 211 A C 0.508 178.380 177.584 0.479 0.000 1.262 211 A CA 0.877 53.067 52.037 0.256 0.000 0.800 211 A CB 0.648 19.725 19.000 0.128 0.000 0.909 211 A HN 0.702 nan 8.150 nan 0.000 0.472 212 T N -1.895 112.919 114.554 0.433 0.000 2.923 212 T HA 0.682 4.934 4.350 -0.163 0.000 0.311 212 T C -0.980 173.879 174.700 0.264 0.000 1.183 212 T CA -0.413 61.848 62.100 0.269 0.000 1.020 212 T CB 1.284 70.226 68.868 0.123 0.000 1.165 212 T HN 0.168 nan 8.240 nan 0.000 0.482 213 I N 3.381 124.009 120.570 0.097 0.000 2.355 213 I HA 0.480 4.552 4.170 -0.163 0.000 0.288 213 I C 0.067 176.185 176.117 0.001 0.000 0.999 213 I CA -1.179 60.134 61.300 0.022 0.000 1.163 213 I CB 1.304 39.256 38.000 -0.080 0.000 1.316 213 I HN 0.683 nan 8.210 nan 0.000 0.454 214 I N 4.611 125.178 120.570 -0.005 0.000 2.460 214 I HA 0.685 4.757 4.170 -0.163 0.000 0.298 214 I C -0.947 175.144 176.117 -0.043 0.000 0.989 214 I CA -0.690 60.602 61.300 -0.013 0.000 1.173 214 I CB 1.892 39.890 38.000 -0.002 0.000 1.338 214 I HN 0.423 nan 8.210 nan 0.000 0.456 215 I N 4.980 125.531 120.570 -0.032 0.000 2.478 215 I HA 0.568 4.640 4.170 -0.163 0.000 0.287 215 I C 0.762 176.822 176.117 -0.095 0.000 1.042 215 I CA -0.302 60.949 61.300 -0.083 0.000 1.067 215 I CB 1.811 39.789 38.000 -0.037 0.000 1.233 215 I HN 1.030 nan 8.210 nan 0.000 0.431 216 G N 3.732 112.354 108.800 -0.298 0.000 2.176 216 G HA2 0.029 3.891 3.960 -0.163 0.000 0.232 216 G HA3 0.029 3.891 3.960 -0.163 0.000 0.232 216 G C 0.244 175.100 174.900 -0.073 0.000 0.986 216 G CA -0.193 44.656 45.100 -0.419 0.000 0.643 216 G HN 1.321 nan 8.290 nan 0.000 0.522 217 G N -0.979 107.798 108.800 -0.037 0.000 2.328 217 G HA2 0.755 4.617 3.960 -0.163 0.000 0.295 217 G HA3 0.755 4.617 3.960 -0.163 0.000 0.295 217 G C -1.114 173.778 174.900 -0.013 0.000 1.413 217 G CA 0.398 45.498 45.100 0.001 0.000 0.817 217 G HN 1.378 nan 8.290 nan 0.000 0.546 218 K N -0.727 119.664 120.400 -0.015 0.000 2.579 218 K HA 0.636 4.858 4.320 -0.163 0.000 0.284 218 K C -0.748 175.836 176.600 -0.026 0.000 0.990 218 K CA -0.935 55.337 56.287 -0.026 0.000 0.880 218 K CB 2.275 34.743 32.500 -0.052 0.000 1.488 218 K HN 0.613 nan 8.250 nan 0.000 0.425 219 E N 1.320 121.503 120.200 -0.028 0.000 2.452 219 E HA -0.108 4.144 4.350 -0.163 0.000 0.261 219 E C -0.549 176.022 176.600 -0.050 0.000 0.987 219 E CA 0.884 57.265 56.400 -0.031 0.000 0.926 219 E CB 0.262 29.945 29.700 -0.029 0.000 0.934 219 E HN 0.637 nan 8.360 nan 0.000 0.452 220 Q N 0.230 120.003 119.800 -0.044 0.000 2.424 220 Q HA -0.193 4.049 4.340 -0.163 0.000 0.234 220 Q C -0.185 175.777 176.000 -0.064 0.000 0.748 220 Q CA 0.710 56.480 55.803 -0.057 0.000 1.286 220 Q CB -1.652 27.041 28.738 -0.075 0.000 1.494 220 Q HN 0.665 nan 8.270 nan 0.000 0.683 221 G N -0.089 108.680 108.800 -0.051 0.000 2.569 221 G HA2 0.572 4.434 3.960 -0.163 0.000 0.300 221 G HA3 0.572 4.434 3.960 -0.163 0.000 0.300 221 G C -1.024 173.865 174.900 -0.017 0.000 1.269 221 G CA -0.633 44.439 45.100 -0.047 0.000 0.959 221 G HN 0.013 nan 8.290 nan 0.000 0.478 222 Q N 1.172 120.970 119.800 -0.004 0.000 2.256 222 Q HA 0.292 4.535 4.340 -0.163 0.000 0.254 222 Q C -2.152 173.865 176.000 0.029 0.000 0.916 222 Q CA -1.517 54.295 55.803 0.014 0.000 0.932 222 Q CB 2.168 30.919 28.738 0.021 0.000 1.207 222 Q HN 0.351 nan 8.270 nan 0.000 0.426 223 P HA 0.016 nan 4.420 nan 0.000 0.275 223 P C -0.885 176.463 177.300 0.080 0.000 1.228 223 P CA -0.310 62.829 63.100 0.065 0.000 0.786 223 P CB 0.544 32.290 31.700 0.077 0.000 0.927 224 F N 2.097 121.994 119.950 -0.087 0.000 2.459 224 F HA 0.243 4.695 4.527 -0.124 0.000 0.346 224 F C 0.367 176.163 175.800 -0.006 0.000 1.128 224 F CA 0.297 58.222 58.000 -0.124 0.000 1.268 224 F CB 0.739 39.536 39.000 -0.338 0.000 1.161 224 F HN 0.295 nan 8.300 nan 0.000 0.583 225 Q N 4.163 123.426 119.800 -0.895 0.000 2.304 225 Q HA 0.596 4.838 4.340 -0.163 0.000 0.270 225 Q C -0.559 174.872 176.000 -0.949 0.000 1.035 225 Q CA -0.201 55.239 55.803 -0.604 0.000 0.781 225 Q CB 1.711 30.299 28.738 -0.249 0.000 1.261 225 Q HN 1.128 nan 8.270 nan 0.000 0.444 226 G N 2.365 110.876 108.800 -0.482 0.000 2.302 226 G HA2 -0.029 3.833 3.960 -0.163 0.000 0.264 226 G HA3 -0.029 3.833 3.960 -0.163 0.000 0.264 226 G C -1.695 173.437 174.900 0.387 0.000 1.335 226 G CA -0.847 44.172 45.100 -0.135 0.000 0.982 226 G HN 0.514 nan 8.290 nan 0.000 0.473 227 Q N -0.464 119.681 119.800 0.575 0.000 2.365 227 Q HA 0.741 4.983 4.340 -0.163 0.000 0.269 227 Q C -0.828 175.546 176.000 0.623 0.000 1.061 227 Q CA -0.622 55.534 55.803 0.589 0.000 0.816 227 Q CB 2.587 31.545 28.738 0.365 0.000 1.325 227 Q HN 0.480 nan 8.270 nan 0.000 0.446 228 L N 1.377 122.935 121.223 0.559 0.000 2.362 228 L HA 0.729 4.971 4.340 -0.163 0.000 0.271 228 L C -0.391 176.703 176.870 0.374 0.000 1.002 228 L CA -0.539 54.516 54.840 0.358 0.000 0.818 228 L CB 2.017 44.177 42.059 0.169 0.000 1.298 228 L HN 0.775 nan 8.230 nan 0.000 0.420 229 S N -0.376 115.523 115.700 0.332 0.000 2.656 229 S HA 0.702 5.074 4.470 -0.163 0.000 0.273 229 S C 0.204 174.970 174.600 0.277 0.000 1.168 229 S CA -0.165 58.216 58.200 0.301 0.000 0.817 229 S CB 1.604 64.973 63.200 0.280 0.000 1.146 229 S HN 1.170 nan 8.310 nan 0.000 0.475 230 G N 0.302 109.241 108.800 0.232 0.000 2.323 230 G HA2 -0.216 3.646 3.960 -0.163 0.000 0.292 230 G HA3 -0.216 3.646 3.960 -0.163 0.000 0.292 230 G C -0.223 174.805 174.900 0.213 0.000 1.040 230 G CA 0.440 45.672 45.100 0.220 0.000 0.942 230 G HN 1.150 nan 8.290 nan 0.000 0.506 231 L N 0.471 121.806 121.223 0.186 0.000 2.315 231 L HA 0.635 4.877 4.340 -0.163 0.000 0.283 231 L C 0.010 177.004 176.870 0.206 0.000 1.089 231 L CA -1.173 53.767 54.840 0.168 0.000 0.833 231 L CB 0.481 42.599 42.059 0.100 0.000 1.170 231 L HN 0.301 nan 8.230 nan 0.000 0.442 232 Y N 5.811 126.180 120.300 0.114 0.000 2.331 232 Y HA 0.334 4.782 4.550 -0.170 0.000 0.334 232 Y C -1.592 174.422 175.900 0.190 0.000 0.960 232 Y CA -0.814 57.353 58.100 0.112 0.000 1.130 232 Y CB 1.179 39.692 38.460 0.088 0.000 1.164 232 Y HN 0.550 nan 8.280 nan 0.000 0.458 233 Y N 7.250 127.436 120.300 -0.190 0.000 2.349 233 Y HA 0.331 4.896 4.550 0.026 0.000 0.324 233 Y C -0.241 175.543 175.900 -0.193 0.000 1.005 233 Y CA -1.527 56.547 58.100 -0.043 0.000 1.240 233 Y CB 0.436 38.913 38.460 0.028 0.000 1.117 233 Y HN 0.859 nan 8.280 nan 0.000 0.463 234 N N 4.299 122.683 118.700 -0.528 0.000 2.710 234 N HA -0.221 4.421 4.740 -0.163 0.000 0.249 234 N C 1.009 176.251 175.510 -0.447 0.000 1.059 234 N CA 1.880 54.664 53.050 -0.443 0.000 0.720 234 N CB -1.150 36.984 38.487 -0.589 0.000 0.983 234 N HN 1.356 nan 8.380 nan 0.000 0.544 235 G N -2.027 106.200 108.800 -0.954 0.000 2.232 235 G HA2 -0.285 3.577 3.960 -0.163 0.000 0.226 235 G HA3 -0.285 3.577 3.960 -0.163 0.000 0.226 235 G C -0.018 174.527 174.900 -0.592 0.000 0.996 235 G CA 0.151 44.822 45.100 -0.715 0.000 0.626 235 G HN 0.357 nan 8.290 nan 0.000 0.509 236 L N 1.365 122.272 121.223 -0.527 0.000 2.281 236 L HA 0.381 4.623 4.340 -0.163 0.000 0.285 236 L C 0.477 177.169 176.870 -0.297 0.000 1.074 236 L CA -0.304 54.331 54.840 -0.341 0.000 0.817 236 L CB 1.065 42.921 42.059 -0.338 0.000 1.168 236 L HN 0.047 nan 8.230 nan 0.000 0.434 237 K N 3.392 123.689 120.400 -0.171 0.000 2.180 237 K HA 0.146 4.368 4.320 -0.163 0.000 0.250 237 K C 0.922 177.489 176.600 -0.055 0.000 1.135 237 K CA -0.317 55.940 56.287 -0.050 0.000 1.037 237 K CB 1.034 33.549 32.500 0.024 0.000 1.624 237 K HN 0.462 nan 8.250 nan 0.000 0.382 238 V N 2.096 121.961 119.914 -0.083 0.000 2.407 238 V HA -0.263 3.759 4.120 -0.163 0.000 0.248 238 V C 1.955 178.038 176.094 -0.019 0.000 1.055 238 V CA 1.621 63.845 62.300 -0.127 0.000 1.049 238 V CB -0.441 31.286 31.823 -0.161 0.000 0.662 238 V HN 0.668 nan 8.190 nan 0.000 0.455 239 L N 0.014 121.273 121.223 0.060 0.000 2.217 239 L HA -0.087 4.155 4.340 -0.163 0.000 0.211 239 L C 2.348 179.343 176.870 0.208 0.000 1.107 239 L CA 1.054 55.993 54.840 0.165 0.000 0.783 239 L CB -0.682 41.540 42.059 0.272 0.000 0.919 239 L HN 0.347 nan 8.230 nan 0.000 0.442 240 N N -0.315 118.461 118.700 0.126 0.000 2.188 240 N HA -0.115 4.527 4.740 -0.163 0.000 0.184 240 N C 1.844 177.404 175.510 0.084 0.000 1.018 240 N CA 1.140 54.250 53.050 0.101 0.000 0.858 240 N CB -0.125 38.402 38.487 0.067 0.000 0.989 240 N HN 0.161 nan 8.380 nan 0.000 0.426 241 M N 0.577 120.209 119.600 0.053 0.000 2.117 241 M HA 0.002 4.385 4.480 -0.163 0.000 0.262 241 M C 2.123 178.469 176.300 0.078 0.000 1.065 241 M CA 0.973 56.302 55.300 0.049 0.000 1.114 241 M CB -1.384 31.224 32.600 0.013 0.000 1.361 241 M HN 0.117 nan 8.290 nan 0.000 0.408 242 A N 0.210 123.082 122.820 0.087 0.000 1.933 242 A HA 0.019 4.242 4.320 -0.163 0.000 0.218 242 A C 2.420 180.116 177.584 0.186 0.000 1.175 242 A CA 2.031 54.120 52.037 0.088 0.000 0.628 242 A CB -0.881 18.094 19.000 -0.041 0.000 0.814 242 A HN 0.490 nan 8.150 nan 0.000 0.444 243 A N 0.533 123.498 122.820 0.240 0.000 2.019 243 A HA -0.115 4.107 4.320 -0.163 0.000 0.219 243 A C 1.739 179.383 177.584 0.101 0.000 1.164 243 A CA 1.543 53.694 52.037 0.191 0.000 0.644 243 A CB -0.476 18.596 19.000 0.120 0.000 0.805 243 A HN 0.796 nan 8.150 nan 0.000 0.449 244 E N -0.884 119.366 120.200 0.083 0.000 2.465 244 E HA 0.094 4.346 4.350 -0.163 0.000 0.195 244 E C -0.387 176.242 176.600 0.048 0.000 1.028 244 E CA -0.183 56.249 56.400 0.053 0.000 0.899 244 E CB -0.259 29.467 29.700 0.043 0.000 1.032 244 E HN 0.309 nan 8.360 nan 0.000 0.468 245 N N 2.446 121.181 118.700 0.058 0.000 2.725 245 N HA -0.171 4.472 4.740 -0.163 0.000 0.251 245 N C -0.800 174.727 175.510 0.029 0.000 1.031 245 N CA 1.348 54.422 53.050 0.040 0.000 0.720 245 N CB -1.379 37.126 38.487 0.029 0.000 0.930 245 N HN 0.580 nan 8.380 nan 0.000 0.543 246 D N -0.079 120.345 120.400 0.040 0.000 2.571 246 D HA 0.043 4.585 4.640 -0.163 0.000 0.231 246 D C 1.162 177.464 176.300 0.003 0.000 1.133 246 D CA 0.840 54.862 54.000 0.037 0.000 0.862 246 D CB 0.716 41.565 40.800 0.081 0.000 1.179 246 D HN 0.401 nan 8.370 nan 0.000 0.474 247 A N 4.504 127.316 122.820 -0.013 0.000 2.172 247 A HA -0.158 4.064 4.320 -0.163 0.000 0.216 247 A C 1.513 179.039 177.584 -0.097 0.000 1.154 247 A CA 0.727 52.739 52.037 -0.041 0.000 0.701 247 A CB -0.076 18.906 19.000 -0.031 0.000 0.789 247 A HN 0.602 nan 8.150 nan 0.000 0.465 248 N N -0.167 118.440 118.700 -0.156 0.000 2.336 248 N HA 0.141 4.783 4.740 -0.163 0.000 0.189 248 N C -0.208 175.086 175.510 -0.359 0.000 1.113 248 N CA 0.266 53.097 53.050 -0.365 0.000 0.858 248 N CB 0.414 38.467 38.487 -0.724 0.000 0.970 248 N HN 0.292 nan 8.380 nan 0.000 0.471 249 I N 1.094 121.577 120.570 -0.145 0.000 2.392 249 I HA 0.410 4.482 4.170 -0.163 0.000 0.295 249 I C 0.102 176.179 176.117 -0.067 0.000 0.985 249 I CA -0.818 60.439 61.300 -0.072 0.000 1.221 249 I CB 1.312 39.315 38.000 0.005 0.000 1.366 249 I HN -0.155 nan 8.210 nan 0.000 0.467 250 A N 7.410 130.192 122.820 -0.063 0.000 2.386 250 A HA 0.811 5.033 4.320 -0.163 0.000 0.311 250 A C -1.019 176.540 177.584 -0.042 0.000 1.068 250 A CA -0.568 51.442 52.037 -0.046 0.000 0.743 250 A CB 1.901 20.875 19.000 -0.044 0.000 1.258 250 A HN 0.691 nan 8.150 nan 0.000 0.429 251 I N 2.722 123.272 120.570 -0.034 0.000 2.466 251 I HA 0.677 4.749 4.170 -0.163 0.000 0.289 251 I C -1.013 175.092 176.117 -0.019 0.000 1.026 251 I CA -0.799 60.477 61.300 -0.040 0.000 1.078 251 I CB 1.749 39.715 38.000 -0.057 0.000 1.249 251 I HN 0.699 nan 8.210 nan 0.000 0.429 252 V N 4.266 124.175 119.914 -0.008 0.000 3.040 252 V HA 1.064 5.086 4.120 -0.163 0.000 0.312 252 V C 0.215 176.317 176.094 0.014 0.000 1.115 252 V CA 0.278 62.580 62.300 0.004 0.000 0.998 252 V CB 0.801 32.630 31.823 0.009 0.000 1.042 252 V HN 1.287 nan 8.190 nan 0.000 0.433 253 G N 2.232 111.041 108.800 0.014 0.000 2.593 253 G HA2 -0.239 3.623 3.960 -0.163 0.000 0.237 253 G HA3 -0.239 3.623 3.960 -0.163 0.000 0.237 253 G C -0.145 174.761 174.900 0.010 0.000 1.312 253 G CA 0.294 45.408 45.100 0.023 0.000 0.896 253 G HN 1.535 nan 8.290 nan 0.000 0.574 254 N N 0.409 119.123 118.700 0.024 0.000 3.124 254 N HA 0.438 5.080 4.740 -0.163 0.000 0.284 254 N C -0.557 174.930 175.510 -0.037 0.000 1.209 254 N CA 0.695 53.750 53.050 0.008 0.000 1.149 254 N CB 0.337 38.843 38.487 0.030 0.000 1.434 254 N HN 1.184 nan 8.380 nan 0.000 0.529 255 V N 3.105 122.954 119.914 -0.109 0.000 2.808 255 V HA 0.701 4.723 4.120 -0.163 0.000 0.308 255 V C -1.502 174.522 176.094 -0.117 0.000 1.099 255 V CA -0.827 61.301 62.300 -0.287 0.000 0.920 255 V CB 1.931 33.363 31.823 -0.651 0.000 1.014 255 V HN 0.612 nan 8.190 nan 0.000 0.425 256 R N 4.557 125.019 120.500 -0.063 0.000 2.707 256 R HA 0.665 4.907 4.340 -0.163 0.000 0.272 256 R C -1.643 174.605 176.300 -0.087 0.000 1.011 256 R CA -1.018 55.085 56.100 0.005 0.000 0.893 256 R CB 1.795 32.078 30.300 -0.030 0.000 1.233 256 R HN 0.634 nan 8.270 nan 0.000 0.464 257 L N 2.786 123.865 121.223 -0.240 0.000 2.455 257 L HA 0.162 4.404 4.340 -0.163 0.000 0.272 257 L C 0.655 177.331 176.870 -0.323 0.000 1.174 257 L CA 0.604 55.077 54.840 -0.612 0.000 0.869 257 L CB 0.827 42.602 42.059 -0.473 0.000 1.130 257 L HN 0.653 nan 8.230 nan 0.000 0.474 258 V N 0.000 119.716 119.914 -0.330 0.000 2.409 258 V HA 0.000 4.022 4.120 -0.163 0.000 0.244 258 V CA 0.000 62.207 62.300 -0.156 0.000 1.235 258 V CB 0.000 31.749 31.823 -0.123 0.000 1.184 258 V HN 0.000 nan 8.190 nan 0.000 0.556