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 2qzb_1_A DATA FIRST_RESID 39 DATA SEQUENCE TKVSEQGVGE LTASTPLQEQ AIADALDGDY RLRSGMKTAN GNVVRFFEVM DATA SEQUENCE KGDNVAMVIN GXXGTISRID VLDSDIPADT GVKIGTPFSD LYSKAFGNcQ DATA SEQUENCE KAXXXXXXAV EcKAEGSQHI SYQFSGEWRG PEGLMPSDDT LKNWKVSKII DATA SEQUENCE WRR 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.709 174.700 0.015 0.000 1.109 39 T CA 0.000 62.108 62.100 0.014 0.000 1.349 39 T CB 0.000 68.892 68.868 0.040 0.000 0.612 40 K N 1.475 121.876 120.400 0.002 0.000 2.435 40 K HA 0.729 5.050 4.320 0.001 0.000 0.251 40 K C -0.615 175.982 176.600 -0.005 0.000 0.954 40 K CA -1.106 55.188 56.287 0.012 0.000 0.820 40 K CB 2.729 35.241 32.500 0.020 0.000 1.292 40 K HN 0.323 nan 8.250 nan 0.000 0.436 41 V N 2.024 121.954 119.914 0.025 0.000 2.521 41 V HA 0.136 4.257 4.120 0.001 0.000 0.286 41 V C 0.397 176.525 176.094 0.057 0.000 1.034 41 V CA -0.067 62.252 62.300 0.032 0.000 1.045 41 V CB 0.426 32.315 31.823 0.110 0.000 0.974 41 V HN 0.947 nan 8.190 nan 0.000 0.480 42 S N 2.762 118.474 115.700 0.021 0.000 2.697 42 S HA 0.481 4.952 4.470 0.001 0.000 0.289 42 S C 0.588 175.281 174.600 0.154 0.000 1.149 42 S CA -0.824 57.418 58.200 0.070 0.000 0.850 42 S CB 1.831 65.039 63.200 0.014 0.000 1.151 42 S HN 0.491 nan 8.310 nan 0.000 0.491 43 E N 0.806 121.126 120.200 0.199 0.000 2.187 43 E HA -0.214 4.137 4.350 0.001 0.000 0.199 43 E C 1.644 178.391 176.600 0.245 0.000 1.004 43 E CA 1.826 58.407 56.400 0.302 0.000 0.813 43 E CB -0.452 29.399 29.700 0.251 0.000 0.736 43 E HN 0.719 nan 8.360 nan 0.000 0.468 44 Q N -0.744 119.089 119.800 0.055 0.000 2.389 44 Q HA 0.255 4.596 4.340 0.001 0.000 0.204 44 Q C 0.989 176.736 176.000 -0.422 0.000 0.944 44 Q CA 0.726 56.486 55.803 -0.073 0.000 0.908 44 Q CB 0.883 29.572 28.738 -0.082 0.000 1.002 44 Q HN 0.271 nan 8.270 nan 0.000 0.493 45 G N -1.240 107.091 108.800 -0.780 0.000 2.347 45 G HA2 0.112 4.072 3.960 0.001 0.000 0.224 45 G HA3 0.112 4.072 3.960 0.001 0.000 0.224 45 G C -1.701 172.774 174.900 -0.709 0.000 1.318 45 G CA -0.609 43.673 45.100 -1.364 0.000 1.016 45 G HN -0.100 nan 8.290 nan 0.000 0.469 46 V N 1.827 121.436 119.914 -0.509 0.000 2.380 46 V HA 0.654 4.775 4.120 0.001 0.000 0.286 46 V C 1.329 177.311 176.094 -0.187 0.000 1.015 46 V CA 0.994 63.141 62.300 -0.255 0.000 0.834 46 V CB 0.055 31.767 31.823 -0.186 0.000 1.009 46 V HN 2.678 nan 8.190 nan 0.000 0.428 47 G N 4.985 113.709 108.800 -0.128 0.000 2.634 47 G HA2 -0.266 3.695 3.960 0.001 0.000 0.318 47 G HA3 -0.266 3.695 3.960 0.001 0.000 0.318 47 G C 0.539 175.370 174.900 -0.115 0.000 1.207 47 G CA 0.672 45.718 45.100 -0.089 0.000 0.987 47 G HN 0.632 nan 8.290 nan 0.000 0.547 48 E N 0.854 120.992 120.200 -0.103 0.000 2.476 48 E HA 0.260 4.611 4.350 0.001 0.000 0.196 48 E C 0.877 177.394 176.600 -0.139 0.000 1.029 48 E CA -0.075 56.261 56.400 -0.106 0.000 0.896 48 E CB 0.258 29.915 29.700 -0.071 0.000 1.012 48 E HN 0.518 nan 8.360 nan 0.000 0.475 49 L N 2.227 123.343 121.223 -0.179 0.000 2.369 49 L HA 0.177 4.518 4.340 0.001 0.000 0.279 49 L C 0.775 177.433 176.870 -0.353 0.000 1.108 49 L CA 0.023 54.731 54.840 -0.219 0.000 0.852 49 L CB 0.390 42.324 42.059 -0.208 0.000 1.169 49 L HN -0.015 nan 8.230 nan 0.000 0.452 50 T N -0.736 113.648 114.554 -0.284 0.000 2.804 50 T HA 0.551 4.902 4.350 0.001 0.000 0.290 50 T C 0.839 175.469 174.700 -0.116 0.000 1.099 50 T CA -0.120 61.792 62.100 -0.313 0.000 1.011 50 T CB 1.625 70.387 68.868 -0.176 0.000 1.291 50 T HN 0.370 nan 8.240 nan 0.000 0.523 51 A N 0.670 123.528 122.820 0.063 0.000 2.070 51 A HA 0.061 4.382 4.320 0.001 0.000 0.220 51 A C 2.245 179.885 177.584 0.094 0.000 1.159 51 A CA 1.950 54.115 52.037 0.214 0.000 0.656 51 A CB -1.269 17.882 19.000 0.252 0.000 0.800 51 A HN 1.206 nan 8.150 nan 0.000 0.453 52 S N -1.095 114.626 115.700 0.036 0.000 2.548 52 S HA 0.059 4.530 4.470 0.001 0.000 0.215 52 S C 0.608 175.210 174.600 0.003 0.000 0.976 52 S CA 0.320 58.532 58.200 0.020 0.000 0.908 52 S CB -0.552 62.653 63.200 0.008 0.000 0.781 52 S HN 0.336 nan 8.310 nan 0.000 0.519 53 T N 5.460 120.007 114.554 -0.013 0.000 2.784 53 T HA 0.268 4.619 4.350 0.001 0.000 0.291 53 T C -2.588 172.108 174.700 -0.006 0.000 0.942 53 T CA -0.870 61.213 62.100 -0.029 0.000 1.161 53 T CB 0.426 69.255 68.868 -0.064 0.000 0.885 53 T HN 0.185 nan 8.240 nan 0.000 0.534 54 P HA 0.072 nan 4.420 nan 0.000 0.267 54 P C -0.115 177.186 177.300 0.001 0.000 1.200 54 P CA -0.588 62.515 63.100 0.005 0.000 0.772 54 P CB 0.437 32.133 31.700 -0.007 0.000 0.855 55 L N 3.780 125.037 121.223 0.056 0.000 2.384 55 L HA 0.152 4.493 4.340 0.001 0.000 0.258 55 L C -0.300 176.653 176.870 0.137 0.000 1.266 55 L CA 0.803 55.713 54.840 0.117 0.000 1.162 55 L CB -1.039 41.146 42.059 0.211 0.000 1.375 55 L HN 0.223 nan 8.230 nan 0.000 0.420 56 Q N 1.096 120.842 119.800 -0.091 0.000 2.379 56 Q HA 0.127 4.467 4.340 0.001 0.000 0.278 56 Q C 0.362 176.138 176.000 -0.373 0.000 1.068 56 Q CA -0.435 55.313 55.803 -0.092 0.000 0.816 56 Q CB 1.987 30.710 28.738 -0.024 0.000 1.387 56 Q HN 0.490 nan 8.270 nan 0.000 0.413 57 E N 1.218 121.252 120.200 -0.277 0.000 2.065 57 E HA -0.303 4.048 4.350 0.001 0.000 0.201 57 E C 0.962 177.427 176.600 -0.226 0.000 1.016 57 E CA 2.065 58.277 56.400 -0.315 0.000 0.818 57 E CB 0.397 30.088 29.700 -0.016 0.000 0.749 57 E HN 0.450 nan 8.360 nan 0.000 0.453 58 Q N -0.452 119.274 119.800 -0.123 0.000 2.172 58 Q HA 0.020 4.361 4.340 0.001 0.000 0.200 58 Q C 1.730 177.670 176.000 -0.099 0.000 0.964 58 Q CA 1.290 57.041 55.803 -0.087 0.000 0.855 58 Q CB -0.069 28.641 28.738 -0.048 0.000 0.918 58 Q HN 0.394 nan 8.270 nan 0.000 0.444 59 A N 0.066 122.815 122.820 -0.118 0.000 1.873 59 A HA -0.159 4.162 4.320 0.001 0.000 0.215 59 A C 1.986 179.490 177.584 -0.134 0.000 1.186 59 A CA 1.241 53.213 52.037 -0.108 0.000 0.616 59 A CB -0.604 18.337 19.000 -0.098 0.000 0.823 59 A HN 0.378 nan 8.150 nan 0.000 0.442 60 I N -0.248 120.196 120.570 -0.209 0.000 2.252 60 I HA -0.250 3.921 4.170 0.001 0.000 0.245 60 I C 2.943 178.973 176.117 -0.144 0.000 1.102 60 I CA 1.056 62.227 61.300 -0.215 0.000 1.385 60 I CB -0.256 37.522 38.000 -0.369 0.000 1.064 60 I HN 0.342 nan 8.210 nan 0.000 0.414 61 A N 0.309 123.049 122.820 -0.134 0.000 1.933 61 A HA -0.230 4.091 4.320 0.001 0.000 0.218 61 A C 1.915 179.474 177.584 -0.042 0.000 1.175 61 A CA 2.024 54.021 52.037 -0.066 0.000 0.628 61 A CB -0.577 18.391 19.000 -0.055 0.000 0.814 61 A HN 0.329 nan 8.150 nan 0.000 0.444 62 D N -0.009 120.359 120.400 -0.054 0.000 2.178 62 D HA -0.008 4.633 4.640 0.001 0.000 0.201 62 D C 2.087 178.364 176.300 -0.038 0.000 0.980 62 D CA 1.407 55.383 54.000 -0.040 0.000 0.842 62 D CB -0.264 40.510 40.800 -0.043 0.000 0.948 62 D HN 0.441 nan 8.370 nan 0.000 0.472 63 A N 0.106 122.894 122.820 -0.053 0.000 1.970 63 A HA 0.060 4.381 4.320 0.001 0.000 0.216 63 A C 1.213 178.778 177.584 -0.032 0.000 1.170 63 A CA 0.120 52.125 52.037 -0.054 0.000 0.645 63 A CB -0.323 18.628 19.000 -0.081 0.000 0.816 63 A HN 0.157 nan 8.150 nan 0.000 0.447 64 L N 0.595 121.811 121.223 -0.012 0.000 2.456 64 L HA 0.177 4.518 4.340 0.001 0.000 0.272 64 L C -0.425 176.495 176.870 0.084 0.000 1.189 64 L CA -0.088 54.785 54.840 0.054 0.000 0.846 64 L CB 0.592 42.711 42.059 0.099 0.000 1.111 64 L HN 0.205 nan 8.230 nan 0.000 0.475 65 D N 2.410 122.885 120.400 0.124 0.000 2.412 65 D HA 0.591 5.232 4.640 0.001 0.000 0.276 65 D C -0.282 176.041 176.300 0.038 0.000 1.196 65 D CA 0.068 54.105 54.000 0.063 0.000 0.905 65 D CB 0.840 41.658 40.800 0.029 0.000 1.081 65 D HN 0.623 nan 8.370 nan 0.000 0.502 66 G N 1.060 109.824 108.800 -0.061 0.000 2.349 66 G HA2 0.145 4.106 3.960 0.001 0.000 0.294 66 G HA3 0.145 4.106 3.960 0.001 0.000 0.294 66 G C -1.380 173.280 174.900 -0.400 0.000 1.380 66 G CA -0.827 44.049 45.100 -0.373 0.000 0.811 66 G HN 0.108 nan 8.290 nan 0.000 0.519 67 D N 1.089 121.189 120.400 -0.501 0.000 2.741 67 D HA 0.331 4.972 4.640 0.001 0.000 0.233 67 D C -0.618 175.517 176.300 -0.275 0.000 1.160 67 D CA 0.391 54.224 54.000 -0.278 0.000 1.003 67 D CB 0.231 40.917 40.800 -0.189 0.000 1.064 67 D HN 0.165 nan 8.370 nan 0.000 0.503 68 Y N 0.260 120.560 120.300 0.000 0.000 2.534 68 Y HA 0.477 5.028 4.550 0.001 0.000 0.329 68 Y C 0.981 176.886 175.900 0.009 0.000 1.154 68 Y CA -0.795 57.309 58.100 0.007 0.000 1.192 68 Y CB 0.980 39.443 38.460 0.006 0.000 1.275 68 Y HN -0.119 nan 8.280 nan 0.000 0.491 69 R N 0.751 121.377 120.500 0.209 0.000 2.782 69 R HA 0.734 5.075 4.340 0.001 0.000 0.258 69 R C -1.718 174.650 176.300 0.113 0.000 1.055 69 R CA -0.972 55.203 56.100 0.125 0.000 1.065 69 R CB 1.112 31.467 30.300 0.091 0.000 1.172 69 R HN 0.549 nan 8.270 nan 0.000 0.510 70 L N -0.216 121.062 121.223 0.091 0.000 2.431 70 L HA 0.614 4.955 4.340 0.001 0.000 0.266 70 L C -1.108 175.837 176.870 0.124 0.000 0.978 70 L CA -0.303 54.599 54.840 0.105 0.000 0.822 70 L CB 1.838 43.944 42.059 0.077 0.000 1.310 70 L HN 0.557 nan 8.230 nan 0.000 0.409 71 R N 1.381 121.969 120.500 0.147 0.000 2.837 71 R HA 0.899 5.240 4.340 0.001 0.000 0.271 71 R C -1.158 175.155 176.300 0.020 0.000 0.993 71 R CA -0.249 55.897 56.100 0.076 0.000 0.931 71 R CB 2.098 32.429 30.300 0.051 0.000 1.206 71 R HN 0.844 nan 8.270 nan 0.000 0.474 72 S N -0.018 115.571 115.700 -0.185 0.000 2.709 72 S HA 0.955 5.426 4.470 0.001 0.000 0.302 72 S C -0.492 173.694 174.600 -0.690 0.000 1.127 72 S CA -0.468 57.379 58.200 -0.588 0.000 0.905 72 S CB 2.342 65.067 63.200 -0.792 0.000 1.151 72 S HN 0.818 nan 8.310 nan 0.000 0.510 73 G N -0.359 107.760 108.800 -1.136 0.000 2.559 73 G HA2 0.601 4.562 3.960 0.001 0.000 0.291 73 G HA3 0.601 4.562 3.960 0.001 0.000 0.291 73 G C -1.885 172.418 174.900 -0.995 0.000 1.424 73 G CA -0.879 43.543 45.100 -1.130 0.000 0.786 73 G HN 0.743 nan 8.290 nan 0.000 0.485 74 M N 0.068 119.434 119.600 -0.389 0.000 2.531 74 M HA 0.542 5.023 4.480 0.001 0.000 0.286 74 M C -0.645 175.758 176.300 0.172 0.000 1.232 74 M CA -0.797 54.455 55.300 -0.081 0.000 0.877 74 M CB 3.339 35.884 32.600 -0.091 0.000 1.726 74 M HN 0.804 nan 8.290 nan 0.000 0.463 75 K N -0.452 120.060 120.400 0.188 0.000 2.507 75 K HA 0.667 4.988 4.320 0.001 0.000 0.284 75 K C -1.300 175.345 176.600 0.075 0.000 1.038 75 K CA -0.940 55.432 56.287 0.141 0.000 0.903 75 K CB 1.657 34.243 32.500 0.143 0.000 1.531 75 K HN 0.415 nan 8.250 nan 0.000 0.430 76 T N 0.265 114.846 114.554 0.045 0.000 2.845 76 T HA 0.660 5.011 4.350 0.001 0.000 0.288 76 T C -1.180 173.532 174.700 0.019 0.000 0.980 76 T CA -0.179 61.937 62.100 0.026 0.000 1.071 76 T CB 0.957 69.835 68.868 0.016 0.000 0.941 76 T HN 0.641 nan 8.240 nan 0.000 0.487 77 A N 3.899 126.730 122.820 0.018 0.000 2.491 77 A HA 0.604 4.925 4.320 0.001 0.000 0.293 77 A C 0.008 177.598 177.584 0.010 0.000 1.047 77 A CA -0.907 51.138 52.037 0.012 0.000 0.735 77 A CB 0.709 19.720 19.000 0.018 0.000 1.281 77 A HN 0.754 nan 8.150 nan 0.000 0.398 78 N N 1.115 119.817 118.700 0.005 0.000 2.725 78 N HA -0.207 4.534 4.740 0.001 0.000 0.251 78 N C 0.977 176.490 175.510 0.005 0.000 1.031 78 N CA 2.518 55.570 53.050 0.004 0.000 0.720 78 N CB -1.044 37.446 38.487 0.004 0.000 0.930 78 N HN 2.362 nan 8.380 nan 0.000 0.543 79 G N -1.341 107.462 108.800 0.004 0.000 2.160 79 G HA2 -0.350 3.611 3.960 0.001 0.000 0.251 79 G HA3 -0.350 3.611 3.960 0.001 0.000 0.251 79 G C 0.074 174.978 174.900 0.007 0.000 1.008 79 G CA 0.668 45.771 45.100 0.004 0.000 0.724 79 G HN 0.711 nan 8.290 nan 0.000 0.514 80 N N -1.949 116.757 118.700 0.009 0.000 3.204 80 N HA 0.608 5.349 4.740 0.001 0.000 0.285 80 N C -0.894 174.625 175.510 0.015 0.000 1.536 80 N CA -0.219 52.838 53.050 0.011 0.000 0.832 80 N CB 1.858 40.353 38.487 0.013 0.000 1.645 80 N HN 0.122 nan 8.380 nan 0.000 0.586 81 V N 1.657 121.580 119.914 0.016 0.000 2.417 81 V HA 0.479 4.600 4.120 0.001 0.000 0.291 81 V C -0.073 176.037 176.094 0.025 0.000 1.024 81 V CA -0.635 61.677 62.300 0.020 0.000 0.861 81 V CB 1.324 33.153 31.823 0.010 0.000 0.985 81 V HN 0.448 nan 8.190 nan 0.000 0.436 82 V N 3.313 123.253 119.914 0.043 0.000 2.815 82 V HA 0.713 4.834 4.120 0.001 0.000 0.314 82 V C -0.240 175.889 176.094 0.058 0.000 1.064 82 V CA -1.207 61.125 62.300 0.054 0.000 0.952 82 V CB 1.813 33.680 31.823 0.073 0.000 1.020 82 V HN 0.796 nan 8.190 nan 0.000 0.439 83 R N 2.298 122.811 120.500 0.020 0.000 2.459 83 R HA 0.740 5.080 4.340 0.001 0.000 0.281 83 R C -0.680 175.631 176.300 0.018 0.000 1.050 83 R CA -0.140 55.907 56.100 -0.089 0.000 1.055 83 R CB 1.209 31.422 30.300 -0.146 0.000 1.045 83 R HN 0.854 nan 8.270 nan 0.000 0.495 84 F N -0.800 119.016 119.950 -0.223 0.000 2.629 84 F HA 0.690 5.218 4.527 0.001 0.000 0.316 84 F C -1.395 174.164 175.800 -0.401 0.000 1.081 84 F CA -1.508 56.401 58.000 -0.152 0.000 0.954 84 F CB 1.170 40.138 39.000 -0.053 0.000 1.337 84 F HN 0.189 nan 8.300 nan 0.000 0.474 85 F N 0.469 120.528 119.950 0.181 0.000 2.532 85 F HA 0.508 5.035 4.527 0.001 0.000 0.321 85 F C -0.445 175.464 175.800 0.182 0.000 1.089 85 F CA -0.745 57.297 58.000 0.069 0.000 0.926 85 F CB 2.269 41.280 39.000 0.018 0.000 1.168 85 F HN 0.505 nan 8.300 nan 0.000 0.459 86 E N 1.832 122.203 120.200 0.284 0.000 2.133 86 E HA 0.456 4.807 4.350 0.001 0.000 0.274 86 E C -1.227 175.448 176.600 0.126 0.000 0.930 86 E CA -0.723 55.798 56.400 0.202 0.000 0.770 86 E CB 2.210 32.022 29.700 0.186 0.000 1.104 86 E HN 0.256 nan 8.360 nan 0.000 0.403 87 V N 5.113 125.052 119.914 0.041 0.000 2.432 87 V HA 0.211 4.332 4.120 0.001 0.000 0.271 87 V C 0.064 176.135 176.094 -0.039 0.000 1.046 87 V CA -0.247 62.011 62.300 -0.070 0.000 0.945 87 V CB 0.760 32.411 31.823 -0.287 0.000 0.992 87 V HN 0.654 nan 8.190 nan 0.000 0.471 88 M N 5.044 124.675 119.600 0.052 0.000 2.336 88 M HA 0.495 4.976 4.480 0.001 0.000 0.342 88 M C -0.434 175.994 176.300 0.214 0.000 1.128 88 M CA -0.561 54.802 55.300 0.106 0.000 1.016 88 M CB 1.443 34.100 32.600 0.095 0.000 1.665 88 M HN 0.518 nan 8.290 nan 0.000 0.445 89 K N 1.515 122.028 120.400 0.189 0.000 2.521 89 K HA 0.516 4.837 4.320 0.001 0.000 0.248 89 K C 0.581 177.243 176.600 0.105 0.000 0.978 89 K CA 0.225 56.635 56.287 0.206 0.000 0.947 89 K CB 0.727 33.374 32.500 0.245 0.000 1.165 89 K HN 0.882 nan 8.250 nan 0.000 0.445 90 G N 3.739 112.586 108.800 0.077 0.000 2.622 90 G HA2 -0.400 3.561 3.960 0.001 0.000 0.307 90 G HA3 -0.400 3.561 3.960 0.001 0.000 0.307 90 G C 0.370 175.301 174.900 0.052 0.000 1.226 90 G CA 0.643 45.773 45.100 0.050 0.000 0.997 90 G HN 0.793 nan 8.290 nan 0.000 0.551 91 D N 1.507 121.932 120.400 0.042 0.000 2.355 91 D HA 0.089 4.730 4.640 0.001 0.000 0.218 91 D C 0.678 177.002 176.300 0.040 0.000 1.004 91 D CA 0.536 54.558 54.000 0.036 0.000 0.880 91 D CB -0.147 40.669 40.800 0.027 0.000 0.911 91 D HN 0.331 nan 8.370 nan 0.000 0.528 92 N N 0.169 118.899 118.700 0.049 0.000 2.292 92 N HA 0.252 4.992 4.740 0.001 0.000 0.303 92 N C -0.865 174.679 175.510 0.057 0.000 1.140 92 N CA -0.677 52.401 53.050 0.047 0.000 0.788 92 N CB 2.951 41.464 38.487 0.043 0.000 1.361 92 N HN -0.205 nan 8.380 nan 0.000 0.489 93 V N 1.758 121.700 119.914 0.047 0.000 2.470 93 V HA 0.169 4.290 4.120 0.001 0.000 0.276 93 V C 1.330 177.446 176.094 0.037 0.000 1.040 93 V CA 0.075 62.402 62.300 0.045 0.000 1.008 93 V CB 0.605 32.454 31.823 0.043 0.000 0.990 93 V HN 0.874 nan 8.190 nan 0.000 0.477 94 A N 5.786 128.620 122.820 0.023 0.000 1.984 94 A HA 0.420 4.741 4.320 0.001 0.000 0.214 94 A C 0.761 178.319 177.584 -0.043 0.000 1.173 94 A CA 0.717 52.757 52.037 0.005 0.000 0.673 94 A CB 0.141 19.143 19.000 0.004 0.000 0.830 94 A HN 0.701 nan 8.150 nan 0.000 0.453 95 M N -0.798 118.764 119.600 -0.062 0.000 2.471 95 M HA 0.380 4.861 4.480 0.001 0.000 0.284 95 M C -1.896 174.414 176.300 0.017 0.000 1.203 95 M CA -0.430 54.848 55.300 -0.037 0.000 0.915 95 M CB 2.707 35.254 32.600 -0.089 0.000 1.734 95 M HN -0.198 nan 8.290 nan 0.000 0.485 96 V N 3.278 123.220 119.914 0.046 0.000 2.409 96 V HA 0.567 4.688 4.120 0.001 0.000 0.291 96 V C -0.533 175.633 176.094 0.120 0.000 1.020 96 V CA -0.497 61.858 62.300 0.092 0.000 0.848 96 V CB 1.707 33.544 31.823 0.022 0.000 0.990 96 V HN 0.665 nan 8.190 nan 0.000 0.430 97 I N 5.096 125.786 120.570 0.198 0.000 2.354 97 I HA 0.485 4.656 4.170 0.001 0.000 0.292 97 I C -0.110 176.167 176.117 0.267 0.000 0.989 97 I CA -0.292 61.134 61.300 0.209 0.000 1.188 97 I CB 1.396 39.515 38.000 0.199 0.000 1.342 97 I HN 0.572 nan 8.210 nan 0.000 0.457 98 N N 3.746 122.573 118.700 0.211 0.000 2.328 98 N HA 0.808 5.549 4.740 0.001 0.000 0.299 98 N C -0.434 175.184 175.510 0.181 0.000 1.179 98 N CA -0.428 52.737 53.050 0.192 0.000 0.793 98 N CB 2.717 41.272 38.487 0.113 0.000 1.366 98 N HN 0.825 nan 8.380 nan 0.000 0.493 103 T N 0.174 114.777 114.554 0.081 0.000 2.916 103 T HA 0.660 5.011 4.350 0.001 0.000 0.292 103 T C 0.019 174.785 174.700 0.111 0.000 1.064 103 T CA -0.604 61.545 62.100 0.081 0.000 1.011 103 T CB 1.156 70.064 68.868 0.066 0.000 1.152 103 T HN 0.207 nan 8.240 nan 0.000 0.510 104 I N 3.600 124.243 120.570 0.122 0.000 2.587 104 I HA 0.131 4.302 4.170 0.001 0.000 0.284 104 I C 1.320 177.593 176.117 0.259 0.000 1.134 104 I CA 0.178 61.584 61.300 0.177 0.000 1.410 104 I CB 1.319 39.403 38.000 0.141 0.000 1.392 104 I HN 0.812 nan 8.210 nan 0.000 0.545 105 S N 6.008 121.846 115.700 0.229 0.000 2.559 105 S HA 0.263 4.734 4.470 0.001 0.000 0.226 105 S C 0.449 175.106 174.600 0.095 0.000 1.030 105 S CA -0.512 57.782 58.200 0.156 0.000 0.956 105 S CB 0.491 63.730 63.200 0.065 0.000 0.900 105 S HN 0.729 nan 8.310 nan 0.000 0.510 106 R N 0.049 120.688 120.500 0.231 0.000 2.594 106 R HA 0.647 4.988 4.340 0.001 0.000 0.265 106 R C -2.370 174.111 176.300 0.303 0.000 1.070 106 R CA -0.630 55.596 56.100 0.209 0.000 0.909 106 R CB 1.249 31.592 30.300 0.072 0.000 1.243 106 R HN 0.320 nan 8.270 nan 0.000 0.455 107 I N 3.064 123.848 120.570 0.357 0.000 2.500 107 I HA 0.271 4.442 4.170 0.001 0.000 0.286 107 I C -1.254 174.969 176.117 0.176 0.000 1.063 107 I CA -0.866 60.571 61.300 0.228 0.000 1.062 107 I CB 2.246 40.353 38.000 0.179 0.000 1.223 107 I HN 0.504 nan 8.210 nan 0.000 0.435 108 D N 5.973 126.436 120.400 0.105 0.000 2.232 108 D HA 0.414 5.054 4.640 0.001 0.000 0.242 108 D C -0.457 175.878 176.300 0.058 0.000 1.093 108 D CA -0.118 53.929 54.000 0.077 0.000 0.845 108 D CB 2.138 42.963 40.800 0.043 0.000 1.124 108 D HN 0.024 nan 8.370 nan 0.000 0.467 109 V N 3.304 123.257 119.914 0.064 0.000 2.398 109 V HA 0.220 4.340 4.120 0.001 0.000 0.286 109 V C 0.542 176.659 176.094 0.040 0.000 1.026 109 V CA -0.518 61.808 62.300 0.044 0.000 0.868 109 V CB 1.492 33.348 31.823 0.055 0.000 0.982 109 V HN 0.451 nan 8.190 nan 0.000 0.443 110 L N 1.997 123.237 121.223 0.029 0.000 2.817 110 L HA 0.363 4.704 4.340 0.001 0.000 0.248 110 L C 0.744 177.635 176.870 0.035 0.000 1.133 110 L CA 0.254 55.111 54.840 0.028 0.000 0.935 110 L CB 0.139 42.211 42.059 0.023 0.000 1.266 110 L HN 0.544 nan 8.230 nan 0.000 0.535 111 D N 0.190 120.618 120.400 0.046 0.000 2.358 111 D HA 0.014 4.655 4.640 0.001 0.000 0.258 111 D C 1.386 177.720 176.300 0.058 0.000 1.223 111 D CA 0.450 54.493 54.000 0.072 0.000 0.886 111 D CB 1.333 42.203 40.800 0.116 0.000 1.120 111 D HN 0.181 nan 8.370 nan 0.000 0.482 112 S N 2.542 118.270 115.700 0.047 0.000 2.447 112 S HA -0.146 4.325 4.470 0.001 0.000 0.233 112 S C 1.011 175.631 174.600 0.033 0.000 1.006 112 S CA 0.458 58.677 58.200 0.031 0.000 0.957 112 S CB 0.115 63.328 63.200 0.022 0.000 0.773 112 S HN 0.469 nan 8.310 nan 0.000 0.507 113 D N 1.344 121.771 120.400 0.046 0.000 2.371 113 D HA 0.174 4.815 4.640 0.001 0.000 0.221 113 D C 0.209 176.539 176.300 0.049 0.000 0.986 113 D CA 0.485 54.510 54.000 0.042 0.000 0.899 113 D CB -0.018 40.807 40.800 0.042 0.000 0.902 113 D HN 0.501 nan 8.370 nan 0.000 0.530 114 I N 3.023 123.627 120.570 0.057 0.000 2.359 114 I HA 0.207 4.377 4.170 0.001 0.000 0.284 114 I C -2.284 173.860 176.117 0.045 0.000 1.018 114 I CA -1.896 59.437 61.300 0.054 0.000 1.173 114 I CB 2.006 40.044 38.000 0.064 0.000 1.326 114 I HN -0.297 nan 8.210 nan 0.000 0.462 115 P HA 0.381 nan 4.420 nan 0.000 0.280 115 P C -0.658 176.680 177.300 0.064 0.000 1.272 115 P CA -0.500 62.624 63.100 0.040 0.000 0.819 115 P CB 1.306 33.021 31.700 0.025 0.000 1.122 116 A N 1.067 123.944 122.820 0.094 0.000 2.351 116 A HA 0.234 4.555 4.320 0.001 0.000 0.257 116 A C 1.025 178.670 177.584 0.101 0.000 1.087 116 A CA -0.145 51.977 52.037 0.140 0.000 0.798 116 A CB -0.285 18.879 19.000 0.273 0.000 1.033 116 A HN 0.653 nan 8.150 nan 0.000 0.488 117 D N 0.284 120.744 120.400 0.099 0.000 2.363 117 D HA -0.125 4.516 4.640 0.001 0.000 0.226 117 D C 1.325 177.672 176.300 0.079 0.000 1.020 117 D CA 1.277 55.320 54.000 0.072 0.000 0.892 117 D CB -0.868 39.967 40.800 0.059 0.000 0.900 117 D HN 0.509 nan 8.370 nan 0.000 0.531 118 T N -4.083 110.540 114.554 0.115 0.000 3.113 118 T HA 0.235 4.586 4.350 0.001 0.000 0.263 118 T C 1.844 176.583 174.700 0.065 0.000 1.143 118 T CA 0.711 62.879 62.100 0.114 0.000 1.090 118 T CB -0.400 68.594 68.868 0.210 0.000 0.922 118 T HN 0.415 nan 8.240 nan 0.000 0.521 119 G N 0.287 109.116 108.800 0.048 0.000 2.195 119 G HA2 -0.231 3.730 3.960 0.001 0.000 0.246 119 G HA3 -0.231 3.730 3.960 0.001 0.000 0.246 119 G C 0.081 174.965 174.900 -0.026 0.000 0.984 119 G CA -0.093 45.013 45.100 0.010 0.000 0.633 119 G HN 0.695 nan 8.290 nan 0.000 0.525 120 V N 2.158 122.043 119.914 -0.049 0.000 2.686 120 V HA 0.578 4.699 4.120 0.001 0.000 0.295 120 V C 0.672 176.704 176.094 -0.103 0.000 1.055 120 V CA 0.844 63.036 62.300 -0.180 0.000 1.050 120 V CB 1.421 32.917 31.823 -0.545 0.000 0.984 120 V HN 0.730 nan 8.190 nan 0.000 0.482 121 K N 3.612 123.943 120.400 -0.115 0.000 2.495 121 K HA 0.594 4.915 4.320 0.001 0.000 0.268 121 K C -1.069 175.488 176.600 -0.071 0.000 1.008 121 K CA -1.083 55.170 56.287 -0.055 0.000 0.882 121 K CB 1.598 34.083 32.500 -0.024 0.000 1.443 121 K HN 0.248 nan 8.250 nan 0.000 0.447 122 I N 1.519 122.068 120.570 -0.035 0.000 2.826 122 I HA -0.025 4.146 4.170 0.001 0.000 0.295 122 I C 1.391 177.496 176.117 -0.021 0.000 1.213 122 I CA 2.009 63.290 61.300 -0.032 0.000 1.436 122 I CB -0.526 37.471 38.000 -0.006 0.000 1.348 122 I HN 1.148 nan 8.210 nan 0.000 0.570 123 G N 4.636 113.428 108.800 -0.014 0.000 2.217 123 G HA2 -0.244 3.717 3.960 0.001 0.000 0.246 123 G HA3 -0.244 3.717 3.960 0.001 0.000 0.246 123 G C 0.540 175.462 174.900 0.037 0.000 0.990 123 G CA 0.153 45.263 45.100 0.017 0.000 0.627 123 G HN 0.584 nan 8.290 nan 0.000 0.522 124 T N 3.964 118.522 114.554 0.006 0.000 2.908 124 T HA 0.414 4.765 4.350 0.001 0.000 0.301 124 T C -2.043 172.755 174.700 0.163 0.000 1.019 124 T CA 0.195 62.312 62.100 0.030 0.000 1.152 124 T CB 1.205 70.036 68.868 -0.062 0.000 0.966 124 T HN 0.170 nan 8.240 nan 0.000 0.540 125 P HA 0.116 nan 4.420 nan 0.000 0.271 125 P C 0.527 178.038 177.300 0.351 0.000 1.216 125 P CA -0.454 62.799 63.100 0.256 0.000 0.771 125 P CB 0.367 32.161 31.700 0.157 0.000 0.864 126 F N 3.458 123.577 119.950 0.282 0.000 2.087 126 F HA -0.303 4.224 4.527 0.001 0.000 0.299 126 F C 2.137 177.953 175.800 0.027 0.000 1.100 126 F CA 2.676 60.696 58.000 0.034 0.000 1.226 126 F CB -0.641 38.242 39.000 -0.196 0.000 0.983 126 F HN 0.316 nan 8.300 nan 0.000 0.479 127 S N -0.979 114.816 115.700 0.158 0.000 2.474 127 S HA -0.172 4.299 4.470 0.001 0.000 0.235 127 S C 1.556 176.126 174.600 -0.050 0.000 0.997 127 S CA 1.235 59.462 58.200 0.045 0.000 0.949 127 S CB -0.624 62.647 63.200 0.117 0.000 0.766 127 S HN 0.430 nan 8.310 nan 0.000 0.517 128 D N 1.435 121.808 120.400 -0.045 0.000 2.219 128 D HA 0.116 4.757 4.640 0.001 0.000 0.205 128 D C 1.616 177.800 176.300 -0.194 0.000 0.970 128 D CA 0.844 54.795 54.000 -0.081 0.000 0.851 128 D CB -0.050 40.727 40.800 -0.040 0.000 0.943 128 D HN 0.455 nan 8.370 nan 0.000 0.488 129 L N -2.052 118.962 121.223 -0.347 0.000 2.577 129 L HA 0.169 4.510 4.340 0.001 0.000 0.225 129 L C -0.348 175.977 176.870 -0.908 0.000 1.053 129 L CA 0.079 54.529 54.840 -0.651 0.000 0.866 129 L CB 0.464 42.018 42.059 -0.842 0.000 1.132 129 L HN -0.131 nan 8.230 nan 0.000 0.486 130 Y N -0.996 119.024 120.300 -0.467 0.000 2.442 130 Y HA 0.222 4.773 4.550 0.001 0.000 0.344 130 Y C 1.032 176.727 175.900 -0.341 0.000 0.976 130 Y CA -0.931 56.878 58.100 -0.485 0.000 1.040 130 Y CB 1.724 39.686 38.460 -0.829 0.000 1.228 130 Y HN -0.127 nan 8.280 nan 0.000 0.451 131 S N 1.201 116.900 115.700 -0.002 0.000 2.501 131 S HA 0.139 4.610 4.470 0.001 0.000 0.220 131 S C 0.102 174.758 174.600 0.093 0.000 0.997 131 S CA 0.346 58.565 58.200 0.031 0.000 0.919 131 S CB -0.147 63.065 63.200 0.019 0.000 0.778 131 S HN 0.724 nan 8.310 nan 0.000 0.523 132 K N -1.740 118.739 120.400 0.132 0.000 2.597 132 K HA 0.692 5.013 4.320 0.001 0.000 0.282 132 K C 0.243 176.955 176.600 0.187 0.000 0.975 132 K CA -0.393 55.993 56.287 0.165 0.000 0.867 132 K CB 0.744 33.303 32.500 0.099 0.000 1.465 132 K HN -0.108 nan 8.250 nan 0.000 0.417 133 A N 1.773 124.696 122.820 0.172 0.000 1.970 133 A HA 0.090 4.411 4.320 0.001 0.000 0.216 133 A C 0.461 178.060 177.584 0.024 0.000 1.170 133 A CA 0.292 52.376 52.037 0.079 0.000 0.645 133 A CB -0.470 18.492 19.000 -0.062 0.000 0.816 133 A HN 0.610 nan 8.150 nan 0.000 0.447 134 F N 1.236 121.155 119.950 -0.052 0.000 2.500 134 F HA 0.228 4.756 4.527 0.001 0.000 0.409 134 F C 1.527 177.299 175.800 -0.047 0.000 0.982 134 F CA 1.241 59.211 58.000 -0.049 0.000 1.163 134 F CB 0.094 39.073 39.000 -0.035 0.000 0.942 134 F HN 0.521 nan 8.300 nan 0.000 0.535 135 G N 4.220 112.660 108.800 -0.600 0.000 2.435 135 G HA2 -0.439 3.522 3.960 0.001 0.000 0.245 135 G HA3 -0.439 3.522 3.960 0.001 0.000 0.245 135 G C 1.252 176.037 174.900 -0.192 0.000 1.073 135 G CA 0.571 45.408 45.100 -0.438 0.000 0.638 135 G HN 0.652 nan 8.290 nan 0.000 0.521 136 N N 0.107 118.726 118.700 -0.135 0.000 2.270 136 N HA 0.012 4.753 4.740 0.001 0.000 0.181 136 N C 0.675 176.079 175.510 -0.177 0.000 1.016 136 N CA 1.622 54.583 53.050 -0.149 0.000 0.870 136 N CB 0.018 38.340 38.487 -0.276 0.000 0.979 136 N HN 0.567 nan 8.380 nan 0.000 0.431 137 c N 0.190 118.684 118.600 -0.176 0.000 2.802 137 c HA 0.587 5.158 4.570 0.001 0.000 0.307 137 c C -0.346 173.685 174.090 -0.099 0.000 1.222 137 c CA -0.862 55.393 56.329 -0.123 0.000 1.580 137 c CB 2.198 44.630 42.510 -0.130 0.000 2.119 137 c HN 0.274 nan 8.230 nan 0.000 0.479 138 Q N 0.317 120.092 119.800 -0.041 0.000 2.435 138 Q HA 0.343 4.684 4.340 0.001 0.000 0.282 138 Q C -1.286 174.735 176.000 0.036 0.000 1.020 138 Q CA -0.770 55.017 55.803 -0.026 0.000 0.820 138 Q CB 1.902 30.620 28.738 -0.033 0.000 1.436 138 Q HN 0.571 nan 8.270 nan 0.000 0.395 139 K N 0.906 121.339 120.400 0.055 0.000 2.524 139 K HA 0.221 4.542 4.320 0.001 0.000 0.279 139 K C -0.058 176.600 176.600 0.097 0.000 0.993 139 K CA 0.069 56.428 56.287 0.119 0.000 1.030 139 K CB 0.347 32.924 32.500 0.129 0.000 0.891 139 K HN 0.592 nan 8.250 nan 0.000 0.488 148 V N 1.235 121.465 119.914 0.527 0.000 2.555 148 V HA 0.639 4.760 4.120 0.001 0.000 0.302 148 V C 0.025 176.341 176.094 0.369 0.000 1.038 148 V CA -0.411 62.095 62.300 0.343 0.000 0.887 148 V CB 1.712 33.634 31.823 0.165 0.000 0.991 148 V HN 0.914 nan 8.190 nan 0.000 0.434 149 E N 2.795 123.139 120.200 0.240 0.000 2.171 149 E HA 0.608 4.958 4.350 0.001 0.000 0.271 149 E C -1.617 175.083 176.600 0.167 0.000 0.916 149 E CA -0.385 56.148 56.400 0.222 0.000 0.774 149 E CB 1.578 31.353 29.700 0.124 0.000 1.128 149 E HN 0.791 nan 8.360 nan 0.000 0.403 150 c N 3.898 122.633 118.600 0.226 0.000 2.547 150 c HA 0.428 4.999 4.570 0.001 0.000 0.313 150 c C -0.755 173.386 174.090 0.084 0.000 1.191 150 c CA -1.187 55.207 56.329 0.109 0.000 1.474 150 c CB 1.144 43.685 42.510 0.050 0.000 2.081 150 c HN 0.736 nan 8.230 nan 0.000 0.476 151 K N 1.710 122.116 120.400 0.010 0.000 2.326 151 K HA 0.538 4.859 4.320 0.001 0.000 0.275 151 K C 0.207 176.826 176.600 0.032 0.000 1.018 151 K CA 0.134 56.400 56.287 -0.035 0.000 0.962 151 K CB 0.384 32.861 32.500 -0.039 0.000 0.953 151 K HN 0.812 nan 8.250 nan 0.000 0.475 152 A N 2.174 124.902 122.820 -0.152 0.000 2.440 152 A HA 0.062 4.383 4.320 0.001 0.000 0.251 152 A C -0.079 177.550 177.584 0.073 0.000 1.089 152 A CA -0.323 51.672 52.037 -0.070 0.000 0.779 152 A CB 0.088 18.932 19.000 -0.260 0.000 1.022 152 A HN 0.729 nan 8.150 nan 0.000 0.492 153 E N 1.806 122.095 120.200 0.150 0.000 2.480 153 E HA 0.343 4.694 4.350 0.001 0.000 0.258 153 E C 1.259 177.897 176.600 0.064 0.000 0.984 153 E CA 1.464 57.925 56.400 0.102 0.000 0.930 153 E CB -0.196 29.551 29.700 0.077 0.000 0.936 153 E HN 1.629 nan 8.360 nan 0.000 0.466 154 G N 3.163 111.989 108.800 0.044 0.000 2.162 154 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 154 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 154 G C 0.282 175.198 174.900 0.027 0.000 0.976 154 G CA 0.493 45.612 45.100 0.032 0.000 0.655 154 G HN 0.761 nan 8.290 nan 0.000 0.533 155 S N -0.806 114.903 115.700 0.016 0.000 2.509 155 S HA 0.640 5.110 4.470 0.001 0.000 0.297 155 S C 0.955 175.514 174.600 -0.069 0.000 1.118 155 S CA -0.347 57.856 58.200 0.005 0.000 1.074 155 S CB 1.448 64.656 63.200 0.015 0.000 1.038 155 S HN 0.180 nan 8.310 nan 0.000 0.498 156 Q N 2.122 121.840 119.800 -0.136 0.000 2.319 156 Q HA 0.157 4.498 4.340 0.001 0.000 0.209 156 Q C 0.218 175.855 176.000 -0.604 0.000 0.884 156 Q CA 0.716 56.302 55.803 -0.361 0.000 0.938 156 Q CB 0.221 28.697 28.738 -0.437 0.000 1.098 156 Q HN 0.839 nan 8.270 nan 0.000 0.517 157 H N -1.546 117.472 119.070 -0.087 0.000 3.457 157 H HA 0.332 4.888 4.556 0.001 0.000 0.255 157 H C 0.035 175.251 175.328 -0.186 0.000 1.082 157 H CA -0.092 55.828 56.048 -0.213 0.000 1.189 157 H CB 1.476 31.114 29.762 -0.206 0.000 1.511 157 H HN -0.035 nan 8.280 nan 0.000 0.527 158 I N 1.058 121.632 120.570 0.006 0.000 2.412 158 I HA 0.360 4.531 4.170 0.001 0.000 0.296 158 I C -0.286 175.699 176.117 -0.221 0.000 0.987 158 I CA -0.387 60.891 61.300 -0.037 0.000 1.180 158 I CB 1.853 39.868 38.000 0.026 0.000 1.340 158 I HN 0.004 nan 8.210 nan 0.000 0.455 159 S N 3.860 119.414 115.700 -0.245 0.000 2.632 159 S HA 0.697 5.168 4.470 0.001 0.000 0.289 159 S C -1.408 173.012 174.600 -0.299 0.000 1.115 159 S CA -0.618 57.408 58.200 -0.289 0.000 0.889 159 S CB 1.689 64.832 63.200 -0.095 0.000 1.116 159 S HN 0.299 nan 8.310 nan 0.000 0.486 160 Y N 0.957 121.331 120.300 0.123 0.000 2.409 160 Y HA 0.491 5.042 4.550 0.002 0.000 0.343 160 Y C 0.317 176.223 175.900 0.011 0.000 0.973 160 Y CA -0.946 57.159 58.100 0.008 0.000 1.064 160 Y CB 1.044 39.473 38.460 -0.052 0.000 1.207 160 Y HN 0.480 nan 8.280 nan 0.000 0.452 161 Q N 2.244 122.092 119.800 0.080 0.000 2.222 161 Q HA 0.576 4.917 4.340 0.001 0.000 0.252 161 Q C -1.481 174.493 176.000 -0.043 0.000 0.926 161 Q CA -0.685 55.192 55.803 0.124 0.000 0.899 161 Q CB 1.869 30.680 28.738 0.123 0.000 1.250 161 Q HN 0.566 nan 8.270 nan 0.000 0.441 162 F N 0.285 120.438 119.950 0.338 0.000 2.546 162 F HA 0.472 5.000 4.527 0.001 0.000 0.320 162 F C 0.098 176.104 175.800 0.344 0.000 1.076 162 F CA -0.472 57.772 58.000 0.407 0.000 0.928 162 F CB 2.177 41.529 39.000 0.588 0.000 1.189 162 F HN 0.496 nan 8.300 nan 0.000 0.465 163 S N 0.354 116.180 115.700 0.209 0.000 2.588 163 S HA 1.014 5.485 4.470 0.001 0.000 0.275 163 S C -0.575 173.446 174.600 -0.965 0.000 1.130 163 S CA -0.609 57.328 58.200 -0.438 0.000 0.855 163 S CB 2.093 65.141 63.200 -0.254 0.000 1.116 163 S HN 1.206 nan 8.310 nan 0.000 0.472 164 G N -0.055 107.719 108.800 -1.710 0.000 2.321 164 G HA2 0.408 4.369 3.960 0.001 0.000 0.296 164 G HA3 0.408 4.369 3.960 0.001 0.000 0.296 164 G C -1.891 172.490 174.900 -0.866 0.000 1.287 164 G CA -0.885 43.362 45.100 -1.421 0.000 0.846 164 G HN 0.870 nan 8.290 nan 0.000 0.508 165 E N 0.457 120.518 120.200 -0.232 0.000 2.351 165 E HA 0.131 4.482 4.350 0.001 0.000 0.266 165 E C -0.208 176.615 176.600 0.371 0.000 1.031 165 E CA -0.569 55.885 56.400 0.090 0.000 0.911 165 E CB 0.515 30.283 29.700 0.115 0.000 0.986 165 E HN 0.430 nan 8.360 nan 0.000 0.446 166 W N 5.164 126.579 121.300 0.192 0.000 2.202 166 W HA 0.278 4.939 4.660 0.001 0.000 0.332 166 W C -0.343 176.275 176.519 0.164 0.000 1.263 166 W CA -0.229 57.280 57.345 0.274 0.000 1.223 166 W CB 1.029 30.597 29.460 0.180 0.000 1.128 166 W HN 0.560 nan 8.180 nan 0.000 0.573 167 R N 2.335 122.726 120.500 -0.180 0.000 2.626 167 R HA 0.490 4.831 4.340 0.001 0.000 0.274 167 R C 0.061 176.267 176.300 -0.157 0.000 1.031 167 R CA 0.323 56.386 56.100 -0.061 0.000 0.898 167 R CB 1.435 31.675 30.300 -0.100 0.000 1.222 167 R HN 0.822 nan 8.270 nan 0.000 0.455 168 G N 2.931 111.770 108.800 0.064 0.000 2.760 168 G HA2 -0.201 3.760 3.960 0.001 0.000 0.246 168 G HA3 -0.201 3.760 3.960 0.001 0.000 0.246 168 G C -2.474 172.603 174.900 0.296 0.000 1.359 168 G CA -1.024 44.134 45.100 0.097 0.000 0.861 168 G HN 0.495 nan 8.290 nan 0.000 0.541 169 P HA 0.202 nan 4.420 nan 0.000 0.266 169 P C 0.667 178.218 177.300 0.419 0.000 1.186 169 P CA 0.507 63.749 63.100 0.236 0.000 0.767 169 P CB 0.504 32.288 31.700 0.139 0.000 0.820 170 E N 1.078 121.415 120.200 0.229 0.000 2.385 170 E HA 0.006 4.357 4.350 0.001 0.000 0.194 170 E C 1.631 178.276 176.600 0.075 0.000 1.013 170 E CA 0.544 56.970 56.400 0.044 0.000 0.866 170 E CB -0.355 29.238 29.700 -0.178 0.000 0.832 170 E HN 0.650 nan 8.360 nan 0.000 0.500 171 G N 0.300 109.177 108.800 0.129 0.000 3.189 171 G HA2 0.219 4.180 3.960 0.001 0.000 0.225 171 G HA3 0.219 4.180 3.960 0.001 0.000 0.225 171 G C 0.155 175.139 174.900 0.139 0.000 1.159 171 G CA -0.190 44.966 45.100 0.093 0.000 0.763 171 G HN 0.013 nan 8.290 nan 0.000 0.549 172 L N -0.185 121.176 121.223 0.231 0.000 2.301 172 L HA 0.516 4.856 4.340 0.001 0.000 0.264 172 L C 0.323 177.316 176.870 0.205 0.000 1.016 172 L CA -1.145 53.792 54.840 0.163 0.000 0.821 172 L CB 1.973 44.087 42.059 0.091 0.000 1.346 172 L HN -0.083 nan 8.230 nan 0.000 0.429 173 M N 2.015 121.636 119.600 0.035 0.000 2.252 173 M HA 0.144 4.625 4.480 0.001 0.000 0.348 173 M C -2.100 173.994 176.300 -0.343 0.000 1.334 173 M CA -1.245 53.972 55.300 -0.139 0.000 1.071 173 M CB 0.327 32.826 32.600 -0.169 0.000 1.763 173 M HN 0.232 nan 8.290 nan 0.000 0.452 174 P HA 0.043 nan 4.420 nan 0.000 0.271 174 P C -0.521 176.443 177.300 -0.560 0.000 1.233 174 P CA -0.385 62.253 63.100 -0.770 0.000 0.789 174 P CB 0.373 31.383 31.700 -1.152 0.000 0.951 175 S N 0.109 115.553 115.700 -0.426 0.000 2.606 175 S HA 0.051 4.522 4.470 0.001 0.000 0.257 175 S C 0.826 175.207 174.600 -0.365 0.000 1.327 175 S CA -0.143 57.873 58.200 -0.307 0.000 0.984 175 S CB 0.111 63.186 63.200 -0.210 0.000 0.941 175 S HN 0.355 nan 8.310 nan 0.000 0.576 176 D N 0.564 120.821 120.400 -0.238 0.000 2.144 176 D HA -0.093 4.548 4.640 0.001 0.000 0.199 176 D C 1.313 177.502 176.300 -0.184 0.000 0.984 176 D CA 1.226 55.110 54.000 -0.193 0.000 0.834 176 D CB -0.395 40.370 40.800 -0.058 0.000 0.955 176 D HN 0.613 nan 8.370 nan 0.000 0.465 177 D N 0.076 120.385 120.400 -0.152 0.000 2.178 177 D HA -0.067 4.574 4.640 0.001 0.000 0.202 177 D C 1.819 178.038 176.300 -0.136 0.000 0.974 177 D CA 0.897 54.832 54.000 -0.109 0.000 0.841 177 D CB 0.079 40.833 40.800 -0.076 0.000 0.953 177 D HN 0.170 nan 8.370 nan 0.000 0.478 178 T N 1.333 115.751 114.554 -0.226 0.000 2.732 178 T HA -0.012 4.339 4.350 0.001 0.000 0.261 178 T C 2.258 176.722 174.700 -0.393 0.000 1.040 178 T CA 0.357 62.315 62.100 -0.238 0.000 1.145 178 T CB -0.191 68.482 68.868 -0.326 0.000 0.866 178 T HN 0.097 nan 8.240 nan 0.000 0.427 179 L N 1.591 122.347 121.223 -0.778 0.000 2.187 179 L HA -0.138 4.203 4.340 0.001 0.000 0.213 179 L C 2.654 179.123 176.870 -0.667 0.000 1.100 179 L CA 1.237 55.328 54.840 -1.249 0.000 0.765 179 L CB -0.647 40.397 42.059 -1.691 0.000 0.904 179 L HN 0.451 nan 8.230 nan 0.000 0.437 180 K N -0.423 119.846 120.400 -0.218 0.000 2.152 180 K HA -0.176 4.145 4.320 0.001 0.000 0.206 180 K C 1.216 177.933 176.600 0.196 0.000 1.048 180 K CA 1.644 58.013 56.287 0.138 0.000 0.933 180 K CB -0.329 32.236 32.500 0.109 0.000 0.721 180 K HN 0.332 nan 8.250 nan 0.000 0.447 181 N N -0.279 118.524 118.700 0.171 0.000 2.336 181 N HA 0.012 4.753 4.740 0.001 0.000 0.189 181 N C -0.397 175.330 175.510 0.362 0.000 1.113 181 N CA 0.193 53.383 53.050 0.234 0.000 0.858 181 N CB 0.044 38.639 38.487 0.180 0.000 0.970 181 N HN 0.164 nan 8.380 nan 0.000 0.471 182 W N 2.074 123.402 121.300 0.045 0.000 2.112 182 W HA 0.229 4.891 4.660 0.003 0.000 0.349 182 W C 0.753 177.469 176.519 0.328 0.000 1.289 182 W CA -0.118 57.307 57.345 0.134 0.000 1.256 182 W CB 0.382 29.863 29.460 0.034 0.000 1.148 182 W HN -0.303 nan 8.180 nan 0.000 0.590 183 K N 0.485 121.189 120.400 0.507 0.000 2.435 183 K HA 0.458 4.779 4.320 0.001 0.000 0.251 183 K C -1.194 175.576 176.600 0.284 0.000 0.954 183 K CA -1.248 55.284 56.287 0.409 0.000 0.820 183 K CB 2.317 34.924 32.500 0.179 0.000 1.292 183 K HN 0.004 nan 8.250 nan 0.000 0.436 184 V N 2.519 122.440 119.914 0.011 0.000 2.540 184 V HA -0.078 4.043 4.120 0.001 0.000 0.297 184 V C 1.096 177.110 176.094 -0.133 0.000 1.024 184 V CA 0.792 62.873 62.300 -0.364 0.000 1.105 184 V CB 0.735 32.327 31.823 -0.384 0.000 0.938 184 V HN 1.024 nan 8.190 nan 0.000 0.482 185 S N 2.982 118.616 115.700 -0.110 0.000 2.559 185 S HA 0.321 4.792 4.470 0.001 0.000 0.226 185 S C 0.240 174.829 174.600 -0.019 0.000 1.030 185 S CA -0.357 57.821 58.200 -0.037 0.000 0.956 185 S CB 0.332 63.524 63.200 -0.014 0.000 0.900 185 S HN 0.673 nan 8.310 nan 0.000 0.510 186 K N 0.472 120.859 120.400 -0.021 0.000 2.546 186 K HA 0.613 4.934 4.320 0.001 0.000 0.264 186 K C -2.123 174.514 176.600 0.062 0.000 0.937 186 K CA -0.713 55.587 56.287 0.022 0.000 0.833 186 K CB 1.637 34.157 32.500 0.034 0.000 1.378 186 K HN 0.197 nan 8.250 nan 0.000 0.432 187 I N 4.857 125.486 120.570 0.099 0.000 2.404 187 I HA 0.421 4.591 4.170 0.001 0.000 0.293 187 I C -0.548 175.650 176.117 0.136 0.000 0.992 187 I CA -0.866 60.538 61.300 0.174 0.000 1.149 187 I CB 1.550 39.675 38.000 0.208 0.000 1.315 187 I HN 0.437 nan 8.210 nan 0.000 0.446 188 I N 4.958 125.599 120.570 0.118 0.000 2.406 188 I HA 0.289 4.460 4.170 0.001 0.000 0.290 188 I C -1.053 175.159 176.117 0.157 0.000 0.999 188 I CA -0.504 60.864 61.300 0.114 0.000 1.124 188 I CB 1.635 39.668 38.000 0.055 0.000 1.289 188 I HN 0.590 nan 8.210 nan 0.000 0.441 189 W N 7.442 128.754 121.300 0.021 0.000 2.520 189 W HA 0.627 5.288 4.660 0.001 0.000 0.323 189 W C -0.828 175.716 176.519 0.041 0.000 1.062 189 W CA -0.592 56.773 57.345 0.033 0.000 1.215 189 W CB 1.085 30.559 29.460 0.025 0.000 1.340 189 W HN 0.362 nan 8.180 nan 0.000 0.516 190 R N 4.698 124.672 120.500 -0.877 0.000 2.628 190 R HA 0.389 4.729 4.340 0.001 0.000 0.288 190 R C 0.049 175.580 176.300 -1.283 0.000 0.980 190 R CA -1.208 54.362 56.100 -0.884 0.000 0.891 190 R CB 2.316 32.390 30.300 -0.378 0.000 1.188 190 R HN 0.695 nan 8.270 nan 0.000 0.450 191 R N 0.000 119.823 120.500 -1.128 0.000 2.786 191 R HA 0.000 4.341 4.340 0.001 0.000 0.208 191 R CA 0.000 55.722 56.100 -0.630 0.000 0.921 191 R CB 0.000 30.194 30.300 -0.177 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535