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 3cfu_1_A DATA FIRST_RESID 64 DATA SEQUENCE HKIGETFKAG HTNFTVNKVD RVQKGEYXNV GGAXXXXXXT IKDDEERLII DATA SEQUENCE EVTXENIGED SISYNFIGFD LRDKNDQSVR PVFSIEEKGR ILXGGTLVSG DATA SEQUENCE KKVTGVLSYV IPKGEQKHYT LVYNPFLADT NSSNTEERVK DDIDYLVKLD 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 64 H HA 0.000 nan 4.556 nan 0.000 0.296 64 H C 0.000 175.325 175.328 -0.005 0.000 0.993 64 H CA 0.000 55.967 56.048 -0.134 0.000 1.023 64 H CB 0.000 29.530 29.762 -0.387 0.000 1.292 65 K N 1.791 122.280 120.400 0.149 0.000 2.211 65 K HA 0.693 5.013 4.320 -0.000 0.000 0.237 65 K C 0.342 177.024 176.600 0.137 0.000 1.002 65 K CA -0.712 55.645 56.287 0.117 0.000 0.885 65 K CB 0.936 33.482 32.500 0.076 0.000 1.136 65 K HN 0.488 nan 8.250 nan 0.000 0.448 66 I N 1.384 122.015 120.570 0.101 0.000 2.618 66 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 66 I C 1.588 177.738 176.117 0.055 0.000 1.146 66 I CA 1.586 62.934 61.300 0.079 0.000 1.425 66 I CB 0.655 38.689 38.000 0.056 0.000 1.383 66 I HN 1.087 nan 8.210 nan 0.000 0.562 67 G N 4.463 113.282 108.800 0.032 0.000 2.279 67 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.223 67 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.223 67 G C 0.241 175.157 174.900 0.026 0.000 1.015 67 G CA -0.019 45.088 45.100 0.012 0.000 0.621 67 G HN 0.687 nan 8.290 nan 0.000 0.506 68 E N 1.480 121.730 120.200 0.084 0.000 2.313 68 E HA 0.519 4.869 4.350 -0.000 0.000 0.276 68 E C -0.471 176.228 176.600 0.164 0.000 1.031 68 E CA -0.001 56.478 56.400 0.132 0.000 0.857 68 E CB 0.537 30.351 29.700 0.190 0.000 1.040 68 E HN 0.126 nan 8.360 nan 0.000 0.408 69 T N 5.134 119.750 114.554 0.104 0.000 2.837 69 T HA 0.487 4.837 4.350 -0.000 0.000 0.285 69 T C -0.754 174.031 174.700 0.143 0.000 0.984 69 T CA -0.411 61.691 62.100 0.004 0.000 1.049 69 T CB 0.155 68.985 68.868 -0.062 0.000 0.947 69 T HN 0.408 nan 8.240 nan 0.000 0.472 70 F N -0.365 119.542 119.950 -0.071 0.000 2.645 70 F HA 0.678 5.205 4.527 -0.000 0.000 0.310 70 F C -0.618 175.137 175.800 -0.075 0.000 1.102 70 F CA -1.675 56.286 58.000 -0.066 0.000 0.952 70 F CB 1.423 40.329 39.000 -0.157 0.000 1.326 70 F HN 0.290 nan 8.300 nan 0.000 0.456 71 K N 1.607 122.058 120.400 0.084 0.000 2.297 71 K HA 0.728 5.048 4.320 -0.000 0.000 0.286 71 K C -1.126 175.430 176.600 -0.074 0.000 1.053 71 K CA -0.342 55.933 56.287 -0.019 0.000 0.940 71 K CB 0.757 33.281 32.500 0.041 0.000 1.019 71 K HN 0.977 nan 8.250 nan 0.000 0.475 72 A N 4.227 126.903 122.820 -0.240 0.000 2.651 72 A HA 0.578 4.898 4.320 -0.000 0.000 0.290 72 A C 0.222 177.696 177.584 -0.183 0.000 1.185 72 A CA 0.020 51.758 52.037 -0.499 0.000 0.746 72 A CB 0.628 19.102 19.000 -0.876 0.000 1.213 72 A HN 1.018 nan 8.150 nan 0.000 0.429 73 G N 1.754 110.510 108.800 -0.073 0.000 2.531 73 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.274 73 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.274 73 G C 0.404 175.178 174.900 -0.209 0.000 1.159 73 G CA 0.363 45.400 45.100 -0.104 0.000 0.969 73 G HN 1.048 nan 8.290 nan 0.000 0.554 74 H N 2.221 121.315 119.070 0.041 0.000 2.537 74 H HA 0.352 4.908 4.556 -0.000 0.000 0.295 74 H C 1.208 176.556 175.328 0.033 0.000 1.054 74 H CA 1.353 57.424 56.048 0.038 0.000 1.156 74 H CB -0.303 29.486 29.762 0.046 0.000 1.468 74 H HN 0.808 nan 8.280 nan 0.000 0.551 75 T N -2.120 112.486 114.554 0.085 0.000 2.901 75 T HA 0.396 4.746 4.350 -0.000 0.000 0.293 75 T C -0.240 174.446 174.700 -0.023 0.000 1.084 75 T CA -1.044 61.093 62.100 0.062 0.000 1.008 75 T CB 2.345 71.289 68.868 0.127 0.000 1.170 75 T HN 0.119 nan 8.240 nan 0.000 0.509 76 N N 0.088 118.752 118.700 -0.060 0.000 2.400 76 N HA 0.641 5.381 4.740 -0.000 0.000 0.288 76 N C -1.756 173.630 175.510 -0.207 0.000 1.024 76 N CA -0.680 52.278 53.050 -0.153 0.000 0.894 76 N CB 1.431 39.845 38.487 -0.121 0.000 1.173 76 N HN 0.570 nan 8.380 nan 0.000 0.487 77 F N 1.565 121.131 119.950 -0.640 0.000 2.563 77 F HA 0.597 5.124 4.527 -0.000 0.000 0.316 77 F C -0.470 174.905 175.800 -0.709 0.000 1.076 77 F CA -0.333 57.228 58.000 -0.731 0.000 0.921 77 F CB 2.081 40.490 39.000 -0.984 0.000 1.209 77 F HN 0.239 nan 8.300 nan 0.000 0.462 78 T N 4.582 118.242 114.554 -1.489 0.000 2.982 78 T HA 0.559 4.909 4.350 -0.000 0.000 0.321 78 T C -2.043 172.098 174.700 -0.932 0.000 1.229 78 T CA -0.543 61.003 62.100 -0.924 0.000 1.044 78 T CB 1.158 69.763 68.868 -0.438 0.000 1.184 78 T HN 0.448 nan 8.240 nan 0.000 0.477 79 V N 6.420 126.074 119.914 -0.433 0.000 2.348 79 V HA 0.329 4.449 4.120 -0.000 0.000 0.270 79 V C 1.105 177.117 176.094 -0.136 0.000 1.037 79 V CA -0.378 61.794 62.300 -0.214 0.000 0.872 79 V CB 0.667 32.508 31.823 0.031 0.000 1.002 79 V HN 0.965 nan 8.190 nan 0.000 0.464 80 N N 3.525 122.136 118.700 -0.148 0.000 2.093 80 N HA 0.021 4.761 4.740 -0.000 0.000 0.191 80 N C -0.070 175.409 175.510 -0.052 0.000 1.062 80 N CA 0.813 53.803 53.050 -0.100 0.000 0.854 80 N CB 0.139 38.560 38.487 -0.109 0.000 1.043 80 N HN 0.569 nan 8.380 nan 0.000 0.438 81 K N -0.400 119.975 120.400 -0.043 0.000 2.466 81 K HA 0.601 4.921 4.320 -0.000 0.000 0.260 81 K C -1.571 175.023 176.600 -0.010 0.000 1.011 81 K CA -0.715 55.559 56.287 -0.021 0.000 0.871 81 K CB 2.549 35.035 32.500 -0.023 0.000 1.404 81 K HN -0.217 nan 8.250 nan 0.000 0.450 82 V N 2.045 121.958 119.914 -0.001 0.000 2.357 82 V HA 0.286 4.405 4.120 -0.000 0.000 0.281 82 V C -1.166 174.925 176.094 -0.006 0.000 1.015 82 V CA -0.856 61.446 62.300 0.004 0.000 0.827 82 V CB 1.091 32.923 31.823 0.014 0.000 1.018 82 V HN 0.667 nan 8.190 nan 0.000 0.432 83 D N 3.886 124.280 120.400 -0.010 0.000 2.277 83 D HA 0.640 5.280 4.640 -0.000 0.000 0.250 83 D C -0.071 176.218 176.300 -0.018 0.000 1.032 83 D CA -0.533 53.458 54.000 -0.014 0.000 0.947 83 D CB 1.942 42.732 40.800 -0.016 0.000 1.159 83 D HN 0.381 nan 8.370 nan 0.000 0.460 84 R N 0.112 120.599 120.500 -0.021 0.000 2.621 84 R HA 0.654 4.994 4.340 -0.000 0.000 0.292 84 R C -0.934 175.352 176.300 -0.024 0.000 0.969 84 R CA -0.844 55.239 56.100 -0.028 0.000 0.887 84 R CB 2.528 32.809 30.300 -0.032 0.000 1.180 84 R HN 0.179 nan 8.270 nan 0.000 0.450 85 V N 2.034 121.931 119.914 -0.027 0.000 3.046 85 V HA 0.358 4.478 4.120 -0.000 0.000 0.316 85 V C -0.738 175.345 176.094 -0.018 0.000 1.104 85 V CA -0.265 62.024 62.300 -0.019 0.000 1.006 85 V CB 2.293 34.108 31.823 -0.014 0.000 1.058 85 V HN 0.808 nan 8.190 nan 0.000 0.440 86 Q N 2.031 121.826 119.800 -0.008 0.000 2.345 86 Q HA 0.438 4.778 4.340 -0.000 0.000 0.176 86 Q C 0.515 176.522 176.000 0.011 0.000 0.723 86 Q CA 0.595 56.397 55.803 -0.002 0.000 0.743 86 Q CB -0.561 28.176 28.738 -0.001 0.000 1.260 86 Q HN 0.814 nan 8.270 nan 0.000 0.535 87 K N 0.837 121.242 120.400 0.009 0.000 2.530 87 K HA 0.475 4.795 4.320 -0.000 0.000 0.280 87 K C 0.421 177.030 176.600 0.015 0.000 1.004 87 K CA 0.816 57.110 56.287 0.012 0.000 1.071 87 K CB -1.157 31.345 32.500 0.004 0.000 0.876 87 K HN 0.717 nan 8.250 nan 0.000 0.487 88 G N -0.868 107.945 108.800 0.021 0.000 2.337 88 G HA2 0.544 4.504 3.960 -0.000 0.000 0.310 88 G HA3 0.544 4.504 3.960 -0.000 0.000 0.310 88 G C -0.725 174.191 174.900 0.027 0.000 1.534 88 G CA 0.157 45.267 45.100 0.017 0.000 0.982 88 G HN 1.303 nan 8.290 nan 0.000 0.672 89 E N -0.511 119.675 120.200 -0.023 0.000 2.216 89 E HA 0.779 5.129 4.350 -0.000 0.000 0.279 89 E C -0.261 176.288 176.600 -0.085 0.000 0.997 89 E CA -0.170 56.171 56.400 -0.097 0.000 0.817 89 E CB 1.359 30.975 29.700 -0.139 0.000 1.096 89 E HN 1.795 nan 8.360 nan 0.000 0.393 93 V N 1.570 121.612 119.914 0.213 0.000 2.159 93 V HA 0.590 4.710 4.120 -0.000 0.000 0.296 93 V C 0.947 177.012 176.094 -0.048 0.000 1.762 93 V CA 0.635 62.955 62.300 0.034 0.000 1.708 93 V CB -1.313 30.372 31.823 -0.230 0.000 1.484 93 V HN 0.918 nan 8.190 nan 0.000 0.512 94 G N 0.151 108.988 108.800 0.062 0.000 2.764 94 G HA2 0.488 4.448 3.960 -0.000 0.000 0.678 94 G HA3 0.488 4.448 3.960 -0.000 0.000 0.678 94 G C 0.161 175.124 174.900 0.105 0.000 1.341 94 G CA -0.502 44.646 45.100 0.080 0.000 0.836 94 G HN 1.478 nan 8.290 nan 0.000 0.632 95 G N -0.948 107.907 108.800 0.090 0.000 2.324 95 G HA2 0.447 4.406 3.960 -0.000 0.000 0.292 95 G HA3 0.447 4.406 3.960 -0.000 0.000 0.292 95 G C 0.651 175.593 174.900 0.070 0.000 1.079 95 G CA 1.164 46.312 45.100 0.081 0.000 1.026 95 G HN 2.641 nan 8.290 nan 0.000 0.506 104 I N 1.934 122.329 120.570 -0.292 0.000 2.562 104 I HA 0.864 5.034 4.170 -0.000 0.000 0.301 104 I C 0.298 176.174 176.117 -0.402 0.000 1.003 104 I CA -0.396 60.705 61.300 -0.332 0.000 1.127 104 I CB 1.373 39.130 38.000 -0.404 0.000 1.304 104 I HN 0.935 nan 8.210 nan 0.000 0.446 105 K N 4.603 124.883 120.400 -0.201 0.000 2.415 105 K HA 0.397 4.717 4.320 -0.000 0.000 0.275 105 K C -0.559 176.107 176.600 0.109 0.000 1.019 105 K CA -0.160 56.079 56.287 -0.080 0.000 1.173 105 K CB -0.376 32.105 32.500 -0.033 0.000 1.602 105 K HN 0.727 nan 8.250 nan 0.000 0.717 106 D N 0.031 120.501 120.400 0.116 0.000 2.488 106 D HA 0.291 4.931 4.640 -0.000 0.000 0.238 106 D C 0.720 177.113 176.300 0.155 0.000 1.138 106 D CA 0.759 54.849 54.000 0.148 0.000 0.873 106 D CB 0.819 41.660 40.800 0.068 0.000 1.183 106 D HN 0.700 nan 8.370 nan 0.000 0.458 107 D N 0.381 120.867 120.400 0.145 0.000 3.012 107 D HA 0.258 4.898 4.640 -0.000 0.000 0.284 107 D C 1.438 177.762 176.300 0.041 0.000 1.259 107 D CA 0.963 55.023 54.000 0.102 0.000 1.036 107 D CB -0.308 40.546 40.800 0.090 0.000 1.167 107 D HN 0.519 nan 8.370 nan 0.000 0.429 108 E N -1.843 118.359 120.200 0.003 0.000 3.844 108 E HA 0.582 4.932 4.350 -0.000 0.000 0.201 108 E C 0.678 177.265 176.600 -0.022 0.000 1.278 108 E CA 1.132 57.532 56.400 -0.001 0.000 1.565 108 E CB 0.167 29.869 29.700 0.003 0.000 1.543 108 E HN 1.177 nan 8.360 nan 0.000 0.584 109 E N -0.179 119.988 120.200 -0.054 0.000 2.343 109 E HA 0.705 5.054 4.350 -0.000 0.000 0.278 109 E C -1.140 175.392 176.600 -0.114 0.000 0.910 109 E CA -0.369 55.990 56.400 -0.068 0.000 0.757 109 E CB 1.633 31.300 29.700 -0.056 0.000 1.218 109 E HN 0.462 nan 8.360 nan 0.000 0.435 110 R N 1.937 122.371 120.500 -0.109 0.000 2.343 110 R HA 0.565 4.905 4.340 -0.000 0.000 0.320 110 R C -1.065 175.186 176.300 -0.083 0.000 0.956 110 R CA -0.675 55.346 56.100 -0.132 0.000 0.836 110 R CB 0.570 30.783 30.300 -0.145 0.000 1.151 110 R HN 0.463 nan 8.270 nan 0.000 0.450 111 L N 5.416 126.600 121.223 -0.065 0.000 2.371 111 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 111 L C -0.256 176.617 176.870 0.004 0.000 1.124 111 L CA 0.060 54.887 54.840 -0.021 0.000 0.816 111 L CB 1.103 43.165 42.059 0.005 0.000 1.129 111 L HN 0.593 nan 8.230 nan 0.000 0.448 112 I N 4.363 124.934 120.570 0.001 0.000 2.595 112 I HA 0.323 4.493 4.170 -0.000 0.000 0.275 112 I C -0.255 175.865 176.117 0.005 0.000 1.092 112 I CA 0.001 61.298 61.300 -0.006 0.000 1.145 112 I CB 0.459 38.448 38.000 -0.018 0.000 1.276 112 I HN 0.327 nan 8.210 nan 0.000 0.497 113 I N 4.151 124.740 120.570 0.033 0.000 2.371 113 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 113 I C 0.584 176.688 176.117 -0.023 0.000 1.028 113 I CA -0.229 61.090 61.300 0.031 0.000 1.345 113 I CB 0.822 38.883 38.000 0.102 0.000 1.407 113 I HN 0.524 nan 8.210 nan 0.000 0.501 114 E N 7.047 127.220 120.200 -0.046 0.000 2.156 114 E HA 0.554 4.903 4.350 -0.000 0.000 0.279 114 E C -1.160 175.362 176.600 -0.129 0.000 0.965 114 E CA -0.681 55.668 56.400 -0.085 0.000 0.789 114 E CB 1.615 31.269 29.700 -0.076 0.000 1.098 114 E HN 0.483 nan 8.360 nan 0.000 0.397 115 V N 0.775 120.582 119.914 -0.179 0.000 3.102 115 V HA 0.753 4.872 4.120 -0.000 0.000 0.312 115 V C -0.371 175.543 176.094 -0.300 0.000 1.135 115 V CA -0.509 61.617 62.300 -0.291 0.000 1.022 115 V CB 1.887 33.577 31.823 -0.221 0.000 1.056 115 V HN 0.680 nan 8.190 nan 0.000 0.436 119 N N 5.313 124.026 118.700 0.021 0.000 2.420 119 N HA 0.216 4.956 4.740 -0.000 0.000 0.262 119 N C 0.842 176.378 175.510 0.044 0.000 1.144 119 N CA -0.043 53.037 53.050 0.050 0.000 0.952 119 N CB 0.517 39.037 38.487 0.054 0.000 1.081 119 N HN 0.529 nan 8.380 nan 0.000 0.480 120 I N 0.612 121.221 120.570 0.065 0.000 3.936 120 I HA 0.493 4.663 4.170 -0.000 0.000 0.330 120 I C 0.605 176.779 176.117 0.095 0.000 1.509 120 I CA -0.731 60.606 61.300 0.061 0.000 1.126 120 I CB 0.506 38.534 38.000 0.046 0.000 1.115 120 I HN 0.283 nan 8.210 nan 0.000 0.424 121 G N 0.756 109.619 108.800 0.105 0.000 2.601 121 G HA2 0.281 4.241 3.960 -0.000 0.000 0.317 121 G HA3 0.281 4.241 3.960 -0.000 0.000 0.317 121 G C 0.163 175.070 174.900 0.012 0.000 1.246 121 G CA -0.258 44.896 45.100 0.090 0.000 1.012 121 G HN 0.274 nan 8.290 nan 0.000 0.494 122 E N -0.741 119.444 120.200 -0.025 0.000 2.076 122 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 122 E C -0.125 176.452 176.600 -0.038 0.000 0.979 122 E CA 0.247 56.633 56.400 -0.023 0.000 0.807 122 E CB 0.054 29.741 29.700 -0.021 0.000 0.761 122 E HN 0.436 nan 8.360 nan 0.000 0.454 123 D N 1.275 121.628 120.400 -0.078 0.000 2.399 123 D HA -0.006 4.634 4.640 -0.000 0.000 0.241 123 D C -0.241 176.038 176.300 -0.036 0.000 1.133 123 D CA 0.143 54.104 54.000 -0.065 0.000 0.890 123 D CB 1.429 42.169 40.800 -0.099 0.000 1.201 123 D HN -0.012 nan 8.370 nan 0.000 0.432 124 S N 0.532 116.222 115.700 -0.016 0.000 2.593 124 S HA 0.316 4.786 4.470 -0.000 0.000 0.269 124 S C -0.015 174.594 174.600 0.014 0.000 1.334 124 S CA -0.471 57.733 58.200 0.007 0.000 1.015 124 S CB 0.267 63.472 63.200 0.008 0.000 0.912 124 S HN 0.276 nan 8.310 nan 0.000 0.541 125 I N 2.617 123.217 120.570 0.050 0.000 2.465 125 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 125 I C -0.394 175.780 176.117 0.095 0.000 1.014 125 I CA -0.406 60.938 61.300 0.074 0.000 1.093 125 I CB 2.199 40.270 38.000 0.119 0.000 1.267 125 I HN 0.462 nan 8.210 nan 0.000 0.431 126 S N 6.079 121.802 115.700 0.038 0.000 2.543 126 S HA 0.277 4.747 4.470 -0.000 0.000 0.299 126 S C -0.453 174.143 174.600 -0.007 0.000 1.125 126 S CA -0.599 57.582 58.200 -0.031 0.000 1.098 126 S CB -0.361 62.796 63.200 -0.072 0.000 1.063 126 S HN 0.425 nan 8.310 nan 0.000 0.493 127 Y N 1.282 121.608 120.300 0.044 0.000 2.397 127 Y HA 0.600 5.150 4.550 -0.000 0.000 0.335 127 Y C 0.220 176.176 175.900 0.094 0.000 1.213 127 Y CA -0.589 57.562 58.100 0.085 0.000 1.391 127 Y CB 0.534 39.079 38.460 0.142 0.000 1.293 127 Y HN 0.382 nan 8.280 nan 0.000 0.557 128 N N 2.385 121.238 118.700 0.254 0.000 2.405 128 N HA 0.102 4.842 4.740 -0.000 0.000 0.274 128 N C 0.000 175.684 175.510 0.289 0.000 1.170 128 N CA -0.712 52.428 53.050 0.151 0.000 0.848 128 N CB 1.118 39.567 38.487 -0.064 0.000 1.629 128 N HN 0.788 nan 8.380 nan 0.000 0.481 129 F N 3.065 123.175 119.950 0.267 0.000 2.250 129 F HA -0.041 4.486 4.527 -0.000 0.000 0.301 129 F C 1.882 177.888 175.800 0.343 0.000 1.077 129 F CA 0.874 59.088 58.000 0.356 0.000 1.348 129 F CB -0.617 38.486 39.000 0.171 0.000 1.040 129 F HN 0.518 nan 8.300 nan 0.000 0.509 130 I N -0.526 119.635 120.570 -0.682 0.000 2.850 130 I HA 0.042 4.212 4.170 -0.000 0.000 0.266 130 I C 2.070 178.088 176.117 -0.165 0.000 1.257 130 I CA 1.222 62.235 61.300 -0.478 0.000 1.465 130 I CB -1.298 36.384 38.000 -0.529 0.000 1.091 130 I HN 0.211 nan 8.210 nan 0.000 0.467 131 G N 0.456 109.166 108.800 -0.150 0.000 2.920 131 G HA2 0.188 4.148 3.960 -0.000 0.000 0.208 131 G HA3 0.188 4.148 3.960 -0.000 0.000 0.208 131 G C 0.107 174.708 174.900 -0.498 0.000 1.159 131 G CA -0.148 44.743 45.100 -0.348 0.000 0.784 131 G HN 0.343 nan 8.290 nan 0.000 0.535 132 F N -0.640 119.404 119.950 0.156 0.000 2.538 132 F HA 0.640 5.167 4.527 -0.000 0.000 0.325 132 F C -0.397 175.545 175.800 0.236 0.000 1.066 132 F CA -1.177 56.962 58.000 0.233 0.000 0.946 132 F CB 2.564 41.749 39.000 0.309 0.000 1.199 132 F HN -0.121 nan 8.300 nan 0.000 0.473 133 D N 1.384 122.033 120.400 0.414 0.000 2.769 133 D HA 0.410 5.050 4.640 -0.000 0.000 0.219 133 D C -2.126 174.264 176.300 0.149 0.000 1.245 133 D CA -0.387 53.780 54.000 0.279 0.000 0.801 133 D CB 1.973 42.879 40.800 0.175 0.000 1.598 133 D HN 0.379 nan 8.370 nan 0.000 0.485 134 L N 2.837 124.038 121.223 -0.035 0.000 2.313 134 L HA 0.647 4.987 4.340 -0.000 0.000 0.283 134 L C -0.528 176.336 176.870 -0.010 0.000 1.013 134 L CA -0.170 54.561 54.840 -0.181 0.000 0.816 134 L CB 1.188 42.763 42.059 -0.808 0.000 1.236 134 L HN 0.426 nan 8.230 nan 0.000 0.419 135 R N 2.656 123.184 120.500 0.047 0.000 2.832 135 R HA 0.503 4.843 4.340 -0.000 0.000 0.271 135 R C -0.956 175.306 176.300 -0.062 0.000 0.996 135 R CA -0.984 55.130 56.100 0.024 0.000 0.977 135 R CB 1.413 31.720 30.300 0.012 0.000 1.168 135 R HN 0.559 nan 8.270 nan 0.000 0.482 136 D N 0.771 121.084 120.400 -0.145 0.000 2.478 136 D HA 0.028 4.667 4.640 -0.000 0.000 0.274 136 D C 0.914 177.053 176.300 -0.267 0.000 1.234 136 D CA -0.327 53.457 54.000 -0.361 0.000 1.069 136 D CB 0.677 41.344 40.800 -0.222 0.000 1.113 136 D HN 0.258 nan 8.370 nan 0.000 0.571 137 K N 0.341 120.569 120.400 -0.286 0.000 2.217 137 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 137 K C 0.424 176.937 176.600 -0.145 0.000 1.051 137 K CA 0.747 56.909 56.287 -0.208 0.000 0.952 137 K CB -0.064 32.269 32.500 -0.277 0.000 0.736 137 K HN 0.254 nan 8.250 nan 0.000 0.453 138 N N 2.055 120.675 118.700 -0.132 0.000 2.362 138 N HA -0.070 4.670 4.740 -0.000 0.000 0.204 138 N C -0.513 174.960 175.510 -0.062 0.000 1.166 138 N CA 0.305 53.304 53.050 -0.084 0.000 0.831 138 N CB -0.109 38.338 38.487 -0.067 0.000 1.008 138 N HN 0.154 nan 8.380 nan 0.000 0.472 139 D N 0.915 121.272 120.400 -0.070 0.000 2.689 139 D HA -0.212 4.428 4.640 -0.000 0.000 0.237 139 D C -0.483 175.806 176.300 -0.020 0.000 1.148 139 D CA 0.801 54.776 54.000 -0.043 0.000 0.656 139 D CB -0.873 39.908 40.800 -0.032 0.000 1.050 139 D HN 0.421 nan 8.370 nan 0.000 0.426 140 Q N -0.045 119.744 119.800 -0.018 0.000 2.312 140 Q HA 0.559 4.898 4.340 -0.000 0.000 0.263 140 Q C -0.553 175.472 176.000 0.041 0.000 0.995 140 Q CA -0.846 54.965 55.803 0.013 0.000 0.853 140 Q CB 1.243 29.990 28.738 0.015 0.000 1.300 140 Q HN 0.179 nan 8.270 nan 0.000 0.448 141 S N 1.307 117.044 115.700 0.061 0.000 2.572 141 S HA 0.207 4.676 4.470 -0.000 0.000 0.279 141 S C -0.521 174.150 174.600 0.119 0.000 1.341 141 S CA -0.500 57.754 58.200 0.090 0.000 1.043 141 S CB 0.857 64.120 63.200 0.105 0.000 0.887 141 S HN 0.449 nan 8.310 nan 0.000 0.516 142 V N 4.091 124.088 119.914 0.137 0.000 2.409 142 V HA 0.333 4.453 4.120 -0.000 0.000 0.291 142 V C 0.017 176.305 176.094 0.323 0.000 1.020 142 V CA -1.030 61.384 62.300 0.190 0.000 0.848 142 V CB 1.340 33.252 31.823 0.149 0.000 0.990 142 V HN 0.719 nan 8.190 nan 0.000 0.430 143 R N 6.012 126.675 120.500 0.272 0.000 2.566 143 R HA 0.101 4.441 4.340 -0.000 0.000 0.273 143 R C -2.269 174.218 176.300 0.313 0.000 0.981 143 R CA -0.557 55.705 56.100 0.270 0.000 1.091 143 R CB -0.242 30.172 30.300 0.189 0.000 0.924 143 R HN 0.475 nan 8.270 nan 0.000 0.411 144 P HA 0.156 nan 4.420 nan 0.000 0.277 144 P C -0.701 176.554 177.300 -0.075 0.000 1.240 144 P CA -0.178 62.864 63.100 -0.096 0.000 0.798 144 P CB 1.205 32.928 31.700 0.038 0.000 0.979 145 V N 2.569 122.365 119.914 -0.198 0.000 3.160 145 V HA 0.653 4.773 4.120 -0.000 0.000 0.310 145 V C -0.706 175.454 176.094 0.111 0.000 1.181 145 V CA -0.499 61.809 62.300 0.015 0.000 1.047 145 V CB 2.051 33.844 31.823 -0.050 0.000 1.068 145 V HN 0.622 nan 8.190 nan 0.000 0.441 146 F N 0.215 120.126 119.950 -0.066 0.000 2.608 146 F HA 0.845 5.372 4.527 -0.001 0.000 0.309 146 F C -0.612 175.182 175.800 -0.011 0.000 1.103 146 F CA -0.907 57.050 58.000 -0.072 0.000 0.954 146 F CB 1.553 40.492 39.000 -0.101 0.000 1.267 146 F HN 0.336 nan 8.300 nan 0.000 0.444 147 S N 2.130 117.845 115.700 0.025 0.000 2.537 147 S HA 0.587 5.056 4.470 -0.000 0.000 0.301 147 S C 0.741 175.349 174.600 0.014 0.000 1.092 147 S CA -0.689 57.480 58.200 -0.050 0.000 1.048 147 S CB 0.986 64.180 63.200 -0.009 0.000 1.053 147 S HN 0.643 nan 8.310 nan 0.000 0.501 148 I N 3.416 123.970 120.570 -0.028 0.000 2.700 148 I HA -0.070 4.100 4.170 -0.000 0.000 0.261 148 I C 2.095 178.224 176.117 0.020 0.000 1.219 148 I CA 1.172 62.481 61.300 0.015 0.000 1.463 148 I CB -0.488 37.502 38.000 -0.017 0.000 1.092 148 I HN 0.708 nan 8.210 nan 0.000 0.452 149 E N 1.011 121.217 120.200 0.009 0.000 2.015 149 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 149 E C 0.957 177.564 176.600 0.013 0.000 0.991 149 E CA 1.172 57.576 56.400 0.007 0.000 0.802 149 E CB -0.213 29.487 29.700 0.000 0.000 0.759 149 E HN 0.492 nan 8.360 nan 0.000 0.447 150 E N 1.178 121.389 120.200 0.019 0.000 2.888 150 E HA 0.078 4.428 4.350 -0.000 0.000 0.271 150 E C -0.153 176.462 176.600 0.025 0.000 1.527 150 E CA 0.239 56.648 56.400 0.015 0.000 1.700 150 E CB -0.718 28.988 29.700 0.010 0.000 1.410 150 E HN 0.130 nan 8.360 nan 0.000 0.445 151 K N 0.707 121.123 120.400 0.027 0.000 2.447 151 K HA 0.418 4.738 4.320 -0.000 0.000 0.281 151 K C 1.322 177.931 176.600 0.015 0.000 1.031 151 K CA 0.190 56.495 56.287 0.029 0.000 1.019 151 K CB -0.364 32.151 32.500 0.026 0.000 0.918 151 K HN 0.547 nan 8.250 nan 0.000 0.476 152 G N 1.661 110.469 108.800 0.012 0.000 2.217 152 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 152 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 152 G C 1.245 176.147 174.900 0.003 0.000 0.990 152 G CA 0.703 45.807 45.100 0.007 0.000 0.627 152 G HN 0.707 nan 8.290 nan 0.000 0.522 153 R N -0.441 120.059 120.500 -0.000 0.000 2.279 153 R HA 0.330 4.670 4.340 -0.000 0.000 0.195 153 R C 0.905 177.195 176.300 -0.016 0.000 0.905 153 R CA -0.159 55.934 56.100 -0.011 0.000 1.044 153 R CB 0.406 30.695 30.300 -0.017 0.000 1.056 153 R HN 0.355 nan 8.270 nan 0.000 0.535 154 I N 3.179 123.742 120.570 -0.012 0.000 2.845 154 I HA -0.106 4.064 4.170 -0.000 0.000 0.290 154 I C 0.923 177.023 176.117 -0.029 0.000 1.202 154 I CA 0.405 61.685 61.300 -0.034 0.000 1.406 154 I CB -0.662 37.304 38.000 -0.056 0.000 1.383 154 I HN 0.177 nan 8.210 nan 0.000 0.549 158 G N -1.567 106.584 108.800 -1.081 0.000 2.324 158 G HA2 0.681 4.641 3.960 -0.000 0.000 0.293 158 G HA3 0.681 4.641 3.960 -0.000 0.000 0.293 158 G C -0.467 174.163 174.900 -0.451 0.000 1.297 158 G CA 0.850 45.565 45.100 -0.641 0.000 0.853 158 G HN 1.963 nan 8.290 nan 0.000 0.535 159 T N -1.945 112.566 114.554 -0.071 0.000 2.859 159 T HA 0.674 5.024 4.350 -0.000 0.000 0.281 159 T C -0.898 173.926 174.700 0.206 0.000 1.005 159 T CA -0.599 61.534 62.100 0.054 0.000 1.025 159 T CB 1.664 70.543 68.868 0.019 0.000 0.977 159 T HN 1.394 nan 8.240 nan 0.000 0.458 160 L N 5.001 126.350 121.223 0.210 0.000 2.442 160 L HA 0.533 4.873 4.340 -0.000 0.000 0.261 160 L C -0.532 176.395 176.870 0.095 0.000 1.000 160 L CA -0.618 54.325 54.840 0.173 0.000 0.882 160 L CB 1.077 43.255 42.059 0.198 0.000 1.207 160 L HN 0.706 nan 8.230 nan 0.000 0.443 161 V N 2.193 122.145 119.914 0.064 0.000 3.096 161 V HA 0.198 4.318 4.120 -0.000 0.000 0.306 161 V C 1.068 177.182 176.094 0.032 0.000 1.088 161 V CA -0.128 62.196 62.300 0.039 0.000 1.129 161 V CB 1.385 33.225 31.823 0.029 0.000 1.014 161 V HN 0.869 nan 8.190 nan 0.000 0.486 162 S N 2.382 118.096 115.700 0.022 0.000 2.593 162 S HA 0.243 4.713 4.470 -0.000 0.000 0.300 162 S C 1.365 175.976 174.600 0.018 0.000 1.267 162 S CA 0.760 58.971 58.200 0.020 0.000 1.065 162 S CB -0.435 62.772 63.200 0.012 0.000 0.807 162 S HN 2.069 nan 8.310 nan 0.000 0.499 163 G N 3.604 112.414 108.800 0.018 0.000 2.234 163 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.260 163 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.260 163 G C 0.119 175.022 174.900 0.004 0.000 0.987 163 G CA 0.677 45.784 45.100 0.011 0.000 0.625 163 G HN 0.819 nan 8.290 nan 0.000 0.532 164 K N 0.601 121.006 120.400 0.008 0.000 2.095 164 K HA 0.663 4.983 4.320 -0.000 0.000 0.252 164 K C 0.388 176.979 176.600 -0.014 0.000 0.977 164 K CA -0.482 55.805 56.287 0.000 0.000 0.900 164 K CB 0.714 33.221 32.500 0.012 0.000 1.060 164 K HN 0.189 nan 8.250 nan 0.000 0.449 165 K N 0.623 121.003 120.400 -0.033 0.000 2.221 165 K HA 0.598 4.918 4.320 -0.000 0.000 0.243 165 K C -1.539 175.009 176.600 -0.087 0.000 0.968 165 K CA -1.016 55.232 56.287 -0.066 0.000 0.846 165 K CB 2.247 34.703 32.500 -0.074 0.000 1.141 165 K HN 0.209 nan 8.250 nan 0.000 0.434 166 V N 0.948 120.774 119.914 -0.147 0.000 2.777 166 V HA 0.437 4.557 4.120 -0.000 0.000 0.306 166 V C -1.629 174.340 176.094 -0.208 0.000 1.112 166 V CA -0.194 61.987 62.300 -0.198 0.000 0.917 166 V CB 2.262 33.854 31.823 -0.385 0.000 1.018 166 V HN 0.814 nan 8.190 nan 0.000 0.426 167 T N 5.124 119.583 114.554 -0.158 0.000 2.841 167 T HA 0.910 5.260 4.350 -0.000 0.000 0.283 167 T C -0.023 174.604 174.700 -0.122 0.000 1.000 167 T CA 0.030 62.041 62.100 -0.147 0.000 0.977 167 T CB 1.503 70.300 68.868 -0.118 0.000 0.979 167 T HN 1.301 nan 8.240 nan 0.000 0.446 168 G N 0.659 109.381 108.800 -0.130 0.000 2.645 168 G HA2 0.694 4.654 3.960 -0.000 0.000 0.292 168 G HA3 0.694 4.654 3.960 -0.000 0.000 0.292 168 G C -1.265 173.569 174.900 -0.111 0.000 1.415 168 G CA -0.532 44.509 45.100 -0.098 0.000 0.785 168 G HN 0.945 nan 8.290 nan 0.000 0.483 169 V N -2.147 117.712 119.914 -0.090 0.000 2.864 169 V HA 0.905 5.025 4.120 -0.000 0.000 0.314 169 V C -1.009 175.018 176.094 -0.112 0.000 1.073 169 V CA -1.119 61.126 62.300 -0.092 0.000 0.956 169 V CB 1.621 33.410 31.823 -0.056 0.000 1.023 169 V HN 0.596 nan 8.190 nan 0.000 0.435 170 L N 2.436 123.594 121.223 -0.109 0.000 2.342 170 L HA 0.847 5.187 4.340 -0.000 0.000 0.271 170 L C 0.135 176.904 176.870 -0.169 0.000 1.008 170 L CA 0.065 54.820 54.840 -0.141 0.000 0.818 170 L CB 1.825 43.871 42.059 -0.023 0.000 1.296 170 L HN 1.002 nan 8.230 nan 0.000 0.427 171 S N 1.078 116.522 115.700 -0.428 0.000 2.541 171 S HA 0.852 5.322 4.470 -0.000 0.000 0.280 171 S C -1.741 172.428 174.600 -0.717 0.000 1.112 171 S CA -0.316 57.668 58.200 -0.360 0.000 0.925 171 S CB 0.833 63.933 63.200 -0.168 0.000 1.067 171 S HN 0.347 nan 8.310 nan 0.000 0.479 172 Y N 0.851 121.101 120.300 -0.082 0.000 2.571 172 Y HA 0.504 5.054 4.550 -0.000 0.000 0.341 172 Y C -0.392 175.375 175.900 -0.222 0.000 1.076 172 Y CA -1.214 56.815 58.100 -0.119 0.000 1.029 172 Y CB 1.571 39.977 38.460 -0.090 0.000 1.308 172 Y HN 0.465 nan 8.280 nan 0.000 0.461 173 V N 2.156 122.005 119.914 -0.108 0.000 2.398 173 V HA 0.855 4.975 4.120 -0.000 0.000 0.286 173 V C -0.394 175.626 176.094 -0.123 0.000 1.026 173 V CA -0.624 61.537 62.300 -0.232 0.000 0.868 173 V CB 0.623 32.173 31.823 -0.456 0.000 0.982 173 V HN 0.746 nan 8.190 nan 0.000 0.443 174 I N 1.641 122.127 120.570 -0.140 0.000 3.279 174 I HA 0.835 5.005 4.170 -0.000 0.000 0.315 174 I C -2.953 173.140 176.117 -0.040 0.000 1.187 174 I CA -2.931 58.307 61.300 -0.103 0.000 0.953 174 I CB 2.244 40.032 38.000 -0.352 0.000 1.279 174 I HN 0.336 nan 8.210 nan 0.000 0.465 175 P HA 0.147 nan 4.420 nan 0.000 0.266 175 P C -0.601 176.713 177.300 0.023 0.000 1.195 175 P CA 0.036 63.167 63.100 0.052 0.000 0.768 175 P CB 0.262 32.027 31.700 0.108 0.000 0.838 176 K N 2.315 122.723 120.400 0.014 0.000 2.550 176 K HA 0.258 4.578 4.320 -0.000 0.000 0.280 176 K C 1.361 177.961 176.600 0.000 0.000 0.987 176 K CA 0.412 56.700 56.287 0.001 0.000 1.048 176 K CB -1.577 30.926 32.500 0.005 0.000 0.879 176 K HN 0.979 nan 8.250 nan 0.000 0.491 177 G N 1.269 110.059 108.800 -0.016 0.000 2.416 177 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.301 177 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.301 177 G C 0.520 175.396 174.900 -0.039 0.000 0.985 177 G CA 0.977 46.062 45.100 -0.025 0.000 0.934 177 G HN 0.979 nan 8.290 nan 0.000 0.513 178 E N -0.998 119.192 120.200 -0.017 0.000 2.501 178 E HA 0.205 4.555 4.350 -0.000 0.000 0.200 178 E C 2.032 178.660 176.600 0.048 0.000 1.016 178 E CA 0.442 56.839 56.400 -0.004 0.000 0.921 178 E CB -0.057 29.746 29.700 0.172 0.000 1.034 178 E HN 0.631 nan 8.360 nan 0.000 0.468 179 Q N 0.689 120.488 119.800 -0.002 0.000 2.152 179 Q HA -0.295 4.045 4.340 -0.000 0.000 0.206 179 Q C 2.018 178.097 176.000 0.132 0.000 0.985 179 Q CA 2.309 58.139 55.803 0.045 0.000 0.863 179 Q CB -0.130 28.597 28.738 -0.018 0.000 0.904 179 Q HN 0.237 nan 8.270 nan 0.000 0.422 180 K N 0.136 120.525 120.400 -0.018 0.000 2.442 180 K HA -0.154 4.166 4.320 -0.000 0.000 0.198 180 K C 1.046 177.698 176.600 0.086 0.000 1.044 180 K CA 1.668 57.953 56.287 -0.002 0.000 0.948 180 K CB -0.996 31.464 32.500 -0.067 0.000 0.762 180 K HN 0.688 nan 8.250 nan 0.000 0.472 181 H N -2.058 117.078 119.070 0.111 0.000 2.533 181 H HA 0.222 4.778 4.556 -0.000 0.000 0.271 181 H C -0.625 174.535 175.328 -0.280 0.000 1.000 181 H CA -0.471 55.522 56.048 -0.092 0.000 1.149 181 H CB -0.035 29.617 29.762 -0.182 0.000 1.375 181 H HN 0.527 nan 8.280 nan 0.000 0.582 182 Y N 0.359 120.712 120.300 0.088 0.000 2.409 182 Y HA 0.309 4.859 4.550 -0.000 0.000 0.339 182 Y C 0.183 176.105 175.900 0.036 0.000 1.033 182 Y CA -0.940 57.183 58.100 0.039 0.000 1.094 182 Y CB 1.924 40.383 38.460 -0.002 0.000 1.210 182 Y HN -0.132 nan 8.280 nan 0.000 0.456 183 T N 4.376 119.022 114.554 0.153 0.000 2.824 183 T HA 0.385 4.735 4.350 -0.000 0.000 0.282 183 T C -1.112 173.675 174.700 0.144 0.000 0.993 183 T CA -0.619 61.560 62.100 0.132 0.000 0.967 183 T CB 1.195 70.114 68.868 0.085 0.000 0.960 183 T HN 0.360 nan 8.240 nan 0.000 0.441 184 L N 4.411 125.746 121.223 0.188 0.000 2.350 184 L HA 0.677 5.017 4.340 -0.000 0.000 0.275 184 L C -0.795 176.240 176.870 0.275 0.000 1.099 184 L CA -0.177 54.802 54.840 0.231 0.000 0.808 184 L CB 0.899 43.142 42.059 0.308 0.000 1.149 184 L HN 0.451 nan 8.230 nan 0.000 0.442 185 V N 5.228 125.304 119.914 0.270 0.000 2.555 185 V HA 0.397 4.517 4.120 -0.000 0.000 0.302 185 V C -1.269 174.984 176.094 0.266 0.000 1.038 185 V CA -0.633 61.809 62.300 0.236 0.000 0.887 185 V CB 1.441 33.348 31.823 0.141 0.000 0.991 185 V HN 0.673 nan 8.190 nan 0.000 0.434 186 Y N 4.532 124.850 120.300 0.030 0.000 2.346 186 Y HA 0.534 5.084 4.550 -0.000 0.000 0.332 186 Y C -0.594 175.240 175.900 -0.110 0.000 0.985 186 Y CA -1.167 56.780 58.100 -0.255 0.000 1.112 186 Y CB 1.644 39.719 38.460 -0.641 0.000 1.170 186 Y HN 0.648 nan 8.280 nan 0.000 0.447 187 N N 8.814 127.106 118.700 -0.679 0.000 2.518 187 N HA 0.311 5.051 4.740 -0.000 0.000 0.254 187 N C -2.296 172.748 175.510 -0.776 0.000 0.979 187 N CA -2.266 50.480 53.050 -0.507 0.000 0.930 187 N CB 2.371 40.726 38.487 -0.219 0.000 1.152 187 N HN 0.413 nan 8.380 nan 0.000 0.505 188 P HA -0.132 nan 4.420 nan 0.000 0.218 188 P C 1.345 178.560 177.300 -0.143 0.000 1.149 188 P CA 0.775 63.556 63.100 -0.531 0.000 0.817 188 P CB 0.113 31.632 31.700 -0.302 0.000 0.785 189 F N 0.803 120.638 119.950 -0.191 0.000 2.146 189 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 189 F C 2.206 177.934 175.800 -0.121 0.000 1.096 189 F CA 1.110 59.048 58.000 -0.102 0.000 1.275 189 F CB -0.920 38.034 39.000 -0.076 0.000 1.008 189 F HN -0.293 nan 8.300 nan 0.000 0.480 190 L N 0.112 121.222 121.223 -0.189 0.000 2.093 190 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 190 L C 2.645 179.349 176.870 -0.277 0.000 1.085 190 L CA 1.753 56.431 54.840 -0.269 0.000 0.755 190 L CB -1.876 40.073 42.059 -0.183 0.000 0.904 190 L HN 0.300 nan 8.230 nan 0.000 0.435 191 A N -1.121 121.537 122.820 -0.270 0.000 2.067 191 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 191 A C 0.870 178.425 177.584 -0.048 0.000 1.158 191 A CA 0.765 52.709 52.037 -0.154 0.000 0.661 191 A CB -0.348 18.588 19.000 -0.106 0.000 0.801 191 A HN 0.369 nan 8.150 nan 0.000 0.452 192 D N -1.157 119.176 120.400 -0.112 0.000 2.373 192 D HA 0.306 4.946 4.640 -0.000 0.000 0.227 192 D C 0.170 176.363 176.300 -0.178 0.000 1.091 192 D CA 0.049 54.004 54.000 -0.074 0.000 0.840 192 D CB 1.206 41.990 40.800 -0.027 0.000 1.060 192 D HN -0.052 nan 8.370 nan 0.000 0.502 193 T N 3.039 117.514 114.554 -0.133 0.000 3.145 193 T HA 0.039 4.389 4.350 -0.000 0.000 0.255 193 T C 0.523 175.150 174.700 -0.122 0.000 1.039 193 T CA -0.457 61.547 62.100 -0.160 0.000 0.928 193 T CB -0.464 68.319 68.868 -0.141 0.000 1.029 193 T HN 0.268 nan 8.240 nan 0.000 0.554 194 N N 1.699 120.342 118.700 -0.095 0.000 2.434 194 N HA -0.023 4.717 4.740 -0.000 0.000 0.268 194 N C 1.275 176.744 175.510 -0.067 0.000 1.256 194 N CA 0.327 53.339 53.050 -0.065 0.000 0.914 194 N CB 0.993 39.454 38.487 -0.043 0.000 1.088 194 N HN 0.330 nan 8.380 nan 0.000 0.478 195 S N 1.162 116.829 115.700 -0.054 0.000 2.528 195 S HA -0.076 4.394 4.470 -0.000 0.000 0.219 195 S C 1.687 176.275 174.600 -0.021 0.000 0.985 195 S CA 0.516 58.691 58.200 -0.042 0.000 0.914 195 S CB -0.238 62.939 63.200 -0.040 0.000 0.776 195 S HN 0.561 nan 8.310 nan 0.000 0.526 196 S N 2.621 118.309 115.700 -0.019 0.000 2.461 196 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 196 S C 1.034 175.633 174.600 -0.002 0.000 1.005 196 S CA 0.577 58.772 58.200 -0.010 0.000 0.942 196 S CB -0.579 62.613 63.200 -0.013 0.000 0.776 196 S HN 0.743 nan 8.310 nan 0.000 0.514 197 N N 0.019 118.720 118.700 0.002 0.000 2.451 197 N HA 0.178 4.918 4.740 -0.000 0.000 0.271 197 N C 0.305 175.849 175.510 0.057 0.000 1.410 197 N CA -0.007 53.053 53.050 0.017 0.000 0.884 197 N CB -0.528 37.956 38.487 -0.005 0.000 1.332 197 N HN 0.125 nan 8.380 nan 0.000 0.498 198 T N 0.283 114.877 114.554 0.067 0.000 2.674 198 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 198 T C 1.367 176.197 174.700 0.217 0.000 1.039 198 T CA 1.265 63.455 62.100 0.150 0.000 1.150 198 T CB 0.057 68.984 68.868 0.099 0.000 0.864 198 T HN 0.192 nan 8.240 nan 0.000 0.427 199 E N 1.348 121.619 120.200 0.120 0.000 2.153 199 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 199 E C 1.895 178.534 176.600 0.065 0.000 0.988 199 E CA 0.837 57.285 56.400 0.080 0.000 0.811 199 E CB -0.222 29.504 29.700 0.045 0.000 0.746 199 E HN 0.650 nan 8.360 nan 0.000 0.466 200 E N 0.435 120.678 120.200 0.072 0.000 2.526 200 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 200 E C 0.992 177.651 176.600 0.100 0.000 1.091 200 E CA 0.188 56.625 56.400 0.063 0.000 0.880 200 E CB -0.034 29.690 29.700 0.040 0.000 0.873 200 E HN 0.211 nan 8.360 nan 0.000 0.527 201 R N -1.190 119.392 120.500 0.137 0.000 2.534 201 R HA 0.074 4.414 4.340 -0.000 0.000 0.438 201 R C 1.233 177.555 176.300 0.037 0.000 0.913 201 R CA 0.134 56.347 56.100 0.188 0.000 1.130 201 R CB -0.678 29.803 30.300 0.302 0.000 1.611 201 R HN 0.046 nan 8.270 nan 0.000 0.571 202 V N -1.035 118.779 119.914 -0.166 0.000 2.720 202 V HA -0.119 4.001 4.120 -0.000 0.000 0.256 202 V C 1.791 177.608 176.094 -0.461 0.000 1.082 202 V CA 1.213 63.148 62.300 -0.607 0.000 1.101 202 V CB -0.555 31.047 31.823 -0.369 0.000 0.693 202 V HN 0.223 nan 8.190 nan 0.000 0.479 203 K N 0.430 120.706 120.400 -0.205 0.000 2.280 203 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 203 K C 1.578 178.108 176.600 -0.116 0.000 1.047 203 K CA 1.441 57.646 56.287 -0.137 0.000 0.942 203 K CB -0.273 32.189 32.500 -0.064 0.000 0.739 203 K HN 0.500 nan 8.250 nan 0.000 0.457 204 D N 1.124 121.471 120.400 -0.089 0.000 2.347 204 D HA -0.097 4.543 4.640 -0.000 0.000 0.215 204 D C 0.256 176.555 176.300 -0.001 0.000 0.976 204 D CA 0.679 54.681 54.000 0.005 0.000 0.884 204 D CB -0.181 40.691 40.800 0.120 0.000 0.915 204 D HN 0.053 nan 8.370 nan 0.000 0.526 205 D N 0.989 121.283 120.400 -0.177 0.000 2.482 205 D HA 0.067 4.707 4.640 -0.000 0.000 0.244 205 D C -0.346 175.892 176.300 -0.102 0.000 1.242 205 D CA 0.288 54.200 54.000 -0.147 0.000 1.097 205 D CB -0.547 40.009 40.800 -0.407 0.000 1.109 205 D HN 0.156 nan 8.370 nan 0.000 0.510 206 I N 1.800 122.330 120.570 -0.067 0.000 2.692 206 I HA 0.111 4.281 4.170 -0.000 0.000 0.293 206 I C -0.485 175.499 176.117 -0.222 0.000 1.200 206 I CA -1.019 60.181 61.300 -0.167 0.000 1.036 206 I CB 2.346 40.206 38.000 -0.233 0.000 1.258 206 I HN -0.091 nan 8.210 nan 0.000 0.421 207 D N 4.543 124.797 120.400 -0.243 0.000 2.302 207 D HA 0.327 4.967 4.640 -0.000 0.000 0.248 207 D C -1.230 174.894 176.300 -0.292 0.000 1.094 207 D CA 0.498 54.398 54.000 -0.166 0.000 0.897 207 D CB 1.024 41.771 40.800 -0.088 0.000 1.200 207 D HN 0.181 nan 8.370 nan 0.000 0.429 208 Y N 1.020 121.362 120.300 0.071 0.000 2.331 208 Y HA 0.336 4.886 4.550 -0.000 0.000 0.334 208 Y C 0.069 176.106 175.900 0.228 0.000 0.960 208 Y CA -0.776 57.444 58.100 0.200 0.000 1.130 208 Y CB 1.256 39.947 38.460 0.387 0.000 1.164 208 Y HN 0.039 nan 8.280 nan 0.000 0.458 209 L N 4.674 126.074 121.223 0.296 0.000 2.307 209 L HA 0.682 5.022 4.340 -0.000 0.000 0.282 209 L C -0.759 176.278 176.870 0.277 0.000 1.051 209 L CA -1.183 53.799 54.840 0.237 0.000 0.804 209 L CB 1.362 43.487 42.059 0.110 0.000 1.197 209 L HN 0.304 nan 8.230 nan 0.000 0.431 210 V N 2.428 122.514 119.914 0.288 0.000 2.376 210 V HA 0.275 4.395 4.120 -0.000 0.000 0.287 210 V C -0.003 176.209 176.094 0.195 0.000 1.015 210 V CA -0.915 61.553 62.300 0.279 0.000 0.834 210 V CB 1.485 33.537 31.823 0.382 0.000 1.001 210 V HN 0.604 nan 8.190 nan 0.000 0.428 211 K N 4.156 124.638 120.400 0.137 0.000 2.350 211 K HA 0.441 4.761 4.320 -0.000 0.000 0.279 211 K C -0.388 176.280 176.600 0.114 0.000 1.027 211 K CA -0.041 56.311 56.287 0.109 0.000 0.969 211 K CB 0.590 33.133 32.500 0.070 0.000 0.954 211 K HN 0.671 nan 8.250 nan 0.000 0.474 212 L N 5.694 126.989 121.223 0.120 0.000 2.449 212 L HA 0.330 4.670 4.340 -0.000 0.000 0.255 212 L C -0.796 176.121 176.870 0.078 0.000 1.167 212 L CA -0.518 54.385 54.840 0.105 0.000 1.090 212 L CB -0.517 41.611 42.059 0.116 0.000 1.385 212 L HN 0.768 nan 8.230 nan 0.000 0.411 213 D N 0.000 120.437 120.400 0.062 0.000 6.856 213 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 213 D CA 0.000 54.025 54.000 0.042 0.000 0.868 213 D CB 0.000 40.824 40.800 0.040 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683