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 2f4v_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.145 176.300 -0.258 0.000 2.045 5 D CA 0.000 53.855 54.000 -0.241 0.000 0.868 5 D CB 0.000 40.703 40.800 -0.162 0.000 0.688 6 F N 0.704 120.645 119.950 -0.015 0.000 2.432 6 F HA 0.527 5.054 4.527 0.000 0.000 0.329 6 F C 0.325 176.118 175.800 -0.011 0.000 1.076 6 F CA -0.560 57.431 58.000 -0.015 0.000 1.018 6 F CB 1.807 40.796 39.000 -0.018 0.000 1.201 6 F HN 0.074 nan 8.300 nan 0.000 0.489 7 E N 1.374 121.707 120.200 0.222 0.000 2.151 7 E HA 0.157 4.507 4.350 0.000 0.000 0.275 7 E C -0.984 175.671 176.600 0.091 0.000 0.936 7 E CA -0.605 55.866 56.400 0.119 0.000 0.777 7 E CB 1.253 30.996 29.700 0.073 0.000 1.108 7 E HN 0.526 nan 8.360 nan 0.000 0.401 8 E N 3.152 123.384 120.200 0.054 0.000 2.229 8 E HA 0.173 4.523 4.350 0.000 0.000 0.283 8 E C -0.803 175.806 176.600 0.016 0.000 1.030 8 E CA 0.032 56.443 56.400 0.019 0.000 0.836 8 E CB 1.023 30.732 29.700 0.015 0.000 1.068 8 E HN 0.181 nan 8.360 nan 0.000 0.401 9 K N 3.280 123.683 120.400 0.006 0.000 2.464 9 K HA 0.368 4.688 4.320 0.000 0.000 0.253 9 K C -1.150 175.448 176.600 -0.003 0.000 0.933 9 K CA -0.715 55.573 56.287 0.002 0.000 0.801 9 K CB 1.512 34.013 32.500 0.001 0.000 1.271 9 K HN 0.370 nan 8.250 nan 0.000 0.430 10 M N 7.190 126.790 119.600 0.000 0.000 2.093 10 M HA 0.220 4.700 4.480 0.000 0.000 0.297 10 M C -0.097 176.203 176.300 -0.000 0.000 0.938 10 M CA -0.656 54.648 55.300 0.005 0.000 0.920 10 M CB 0.928 33.538 32.600 0.016 0.000 1.517 10 M HN 0.738 nan 8.290 nan 0.000 0.427 11 I N 3.835 124.398 120.570 -0.012 0.000 2.087 11 I HA -0.021 4.149 4.170 0.000 0.000 0.231 11 I C 0.725 176.840 176.117 -0.004 0.000 1.058 11 I CA 0.841 62.130 61.300 -0.020 0.000 1.328 11 I CB -1.398 36.573 38.000 -0.048 0.000 1.079 11 I HN 0.668 nan 8.210 nan 0.000 0.397 12 L N 0.440 121.664 121.223 0.002 0.000 2.283 12 L HA 0.817 5.157 4.340 0.000 0.000 0.259 12 L C -1.075 175.851 176.870 0.093 0.000 1.027 12 L CA -1.843 53.017 54.840 0.033 0.000 0.828 12 L CB 1.229 43.300 42.059 0.020 0.000 1.380 12 L HN 0.326 nan 8.230 nan 0.000 0.425 13 I N -0.646 119.990 120.570 0.110 0.000 2.610 13 I HA 0.872 5.042 4.170 0.000 0.000 0.289 13 I C -0.368 175.859 176.117 0.183 0.000 1.163 13 I CA -0.926 60.469 61.300 0.159 0.000 1.044 13 I CB 1.580 39.642 38.000 0.104 0.000 1.251 13 I HN 1.005 nan 8.210 nan 0.000 0.424 14 R N 3.783 124.431 120.500 0.247 0.000 2.906 14 R HA 0.718 5.058 4.340 0.000 0.000 0.258 14 R C -0.407 175.985 176.300 0.154 0.000 1.156 14 R CA -0.980 55.234 56.100 0.189 0.000 0.996 14 R CB 1.571 31.960 30.300 0.148 0.000 1.259 14 R HN 0.581 nan 8.270 nan 0.000 0.462 15 R N 0.630 121.123 120.500 -0.010 0.000 2.509 15 R HA 0.062 4.402 4.340 0.000 0.000 0.297 15 R C -0.481 175.697 176.300 -0.204 0.000 0.951 15 R CA 0.726 56.672 56.100 -0.256 0.000 1.103 15 R CB 0.482 30.675 30.300 -0.178 0.000 1.283 15 R HN 0.924 nan 8.270 nan 0.000 0.534 16 T N 0.196 114.707 114.554 -0.072 0.000 2.481 16 T HA -0.144 4.206 4.350 0.000 0.000 0.199 16 T C -0.158 174.550 174.700 0.013 0.000 1.014 16 T CA 0.749 62.841 62.100 -0.014 0.000 1.179 16 T CB 0.164 69.028 68.868 -0.006 0.000 0.990 16 T HN 0.289 nan 8.240 nan 0.000 0.431 17 A N 5.289 128.138 122.820 0.048 0.000 2.303 17 A HA 0.686 5.006 4.320 0.000 0.000 0.320 17 A C 0.359 177.916 177.584 -0.046 0.000 1.192 17 A CA -0.952 51.117 52.037 0.052 0.000 0.821 17 A CB 1.127 20.196 19.000 0.115 0.000 1.188 17 A HN 0.999 nan 8.150 nan 0.000 0.492 18 R N 1.797 122.228 120.500 -0.114 0.000 2.607 18 R HA 0.668 5.008 4.340 0.000 0.000 0.261 18 R C -0.992 175.221 176.300 -0.146 0.000 1.051 18 R CA -0.763 55.271 56.100 -0.110 0.000 1.110 18 R CB 0.919 31.159 30.300 -0.100 0.000 1.158 18 R HN 0.657 nan 8.270 nan 0.000 0.543 19 M N 1.683 121.220 119.600 -0.106 0.000 2.465 19 M HA 0.346 4.826 4.480 0.000 0.000 0.316 19 M C -1.371 174.876 176.300 -0.088 0.000 1.121 19 M CA -0.734 54.504 55.300 -0.103 0.000 0.934 19 M CB 1.818 34.374 32.600 -0.073 0.000 1.692 19 M HN 0.502 nan 8.290 nan 0.000 0.444 20 Q N 1.387 121.134 119.800 -0.090 0.000 2.352 20 Q HA 0.731 5.071 4.340 0.000 0.000 0.270 20 Q C -1.140 174.824 176.000 -0.061 0.000 1.006 20 Q CA -0.349 55.411 55.803 -0.071 0.000 0.880 20 Q CB 1.930 30.621 28.738 -0.078 0.000 1.392 20 Q HN 0.906 nan 8.270 nan 0.000 0.401 21 A N 2.146 124.939 122.820 -0.046 0.000 2.355 21 A HA 0.242 4.562 4.320 0.000 0.000 0.309 21 A C 1.330 178.889 177.584 -0.042 0.000 0.864 21 A CA 1.987 54.002 52.037 -0.038 0.000 1.274 21 A CB -1.368 17.613 19.000 -0.031 0.000 0.690 21 A HN 1.932 nan 8.150 nan 0.000 0.335 22 G N 1.116 109.893 108.800 -0.039 0.000 2.253 22 G HA2 0.289 4.249 3.960 0.000 0.000 0.251 22 G HA3 0.289 4.249 3.960 0.000 0.000 0.251 22 G C 1.378 176.246 174.900 -0.053 0.000 0.998 22 G CA 0.858 45.934 45.100 -0.039 0.000 0.621 22 G HN 3.224 nan 8.290 nan 0.000 0.524 23 G N -0.991 107.765 108.800 -0.074 0.000 2.320 23 G HA2 0.448 4.408 3.960 0.000 0.000 0.274 23 G HA3 0.448 4.408 3.960 0.000 0.000 0.274 23 G C -0.534 174.263 174.900 -0.172 0.000 1.324 23 G CA -0.099 44.940 45.100 -0.103 0.000 0.957 23 G HN 0.796 nan 8.290 nan 0.000 0.481 24 R N -0.222 120.119 120.500 -0.264 0.000 2.594 24 R HA 0.543 4.883 4.340 0.000 0.000 0.272 24 R C -0.275 175.694 176.300 -0.552 0.000 1.074 24 R CA -0.132 55.681 56.100 -0.478 0.000 1.105 24 R CB 0.752 30.588 30.300 -0.772 0.000 1.008 24 R HN 0.436 nan 8.270 nan 0.000 0.472 25 R N 2.183 122.371 120.500 -0.520 0.000 2.415 25 R HA 0.270 4.610 4.340 0.000 0.000 0.292 25 R C -0.879 175.236 176.300 -0.309 0.000 1.295 25 R CA -0.183 55.706 56.100 -0.352 0.000 1.137 25 R CB 0.155 30.348 30.300 -0.177 0.000 1.135 25 R HN 0.447 nan 8.270 nan 0.000 0.560 26 F N 1.570 121.466 119.950 -0.090 0.000 2.426 26 F HA 0.486 5.013 4.527 0.000 0.000 0.309 26 F C 0.995 176.672 175.800 -0.206 0.000 1.246 26 F CA 0.002 57.896 58.000 -0.177 0.000 1.229 26 F CB 0.662 39.533 39.000 -0.215 0.000 1.255 26 F HN 0.298 nan 8.300 nan 0.000 0.558 27 R N -0.115 120.299 120.500 -0.143 0.000 2.765 27 R HA 0.500 4.840 4.340 0.000 0.000 0.277 27 R C -2.453 173.539 176.300 -0.514 0.000 1.028 27 R CA -0.707 55.276 56.100 -0.194 0.000 0.860 27 R CB 0.815 31.079 30.300 -0.060 0.000 1.270 27 R HN 0.474 nan 8.270 nan 0.000 0.484 28 F N 0.001 119.959 119.950 0.014 0.000 2.588 28 F HA 0.792 5.319 4.527 0.000 0.000 0.314 28 F C 0.443 176.216 175.800 -0.045 0.000 1.069 28 F CA -0.305 57.694 58.000 -0.000 0.000 0.931 28 F CB 3.052 42.051 39.000 -0.001 0.000 1.260 28 F HN 0.645 nan 8.300 nan 0.000 0.465 29 G N 0.479 109.415 108.800 0.226 0.000 2.620 29 G HA2 0.759 4.719 3.960 0.000 0.000 0.301 29 G HA3 0.759 4.719 3.960 0.000 0.000 0.301 29 G C -2.129 172.920 174.900 0.249 0.000 1.347 29 G CA -0.949 44.181 45.100 0.050 0.000 0.971 29 G HN 0.856 nan 8.290 nan 0.000 0.488 30 A N 1.394 124.365 122.820 0.252 0.000 2.422 30 A HA 0.766 5.086 4.320 0.000 0.000 0.302 30 A C -1.113 176.771 177.584 0.500 0.000 1.041 30 A CA -0.529 51.697 52.037 0.314 0.000 0.708 30 A CB 1.586 20.675 19.000 0.147 0.000 1.257 30 A HN 0.701 nan 8.150 nan 0.000 0.414 31 L N 3.061 124.440 121.223 0.259 0.000 2.287 31 L HA 0.643 4.983 4.340 0.000 0.000 0.287 31 L C -1.184 175.712 176.870 0.044 0.000 1.022 31 L CA -0.655 54.241 54.840 0.094 0.000 0.814 31 L CB 1.600 43.593 42.059 -0.110 0.000 1.217 31 L HN 0.522 nan 8.230 nan 0.000 0.420 32 V N 4.609 124.541 119.914 0.029 0.000 2.709 32 V HA 0.442 4.562 4.120 0.000 0.000 0.308 32 V C -0.248 175.826 176.094 -0.034 0.000 1.062 32 V CA -0.749 61.556 62.300 0.008 0.000 0.901 32 V CB 2.440 34.285 31.823 0.036 0.000 1.003 32 V HN 0.504 nan 8.190 nan 0.000 0.425 33 V N 2.907 122.798 119.914 -0.037 0.000 2.547 33 V HA 0.887 5.007 4.120 0.000 0.000 0.299 33 V C -0.305 175.767 176.094 -0.037 0.000 1.040 33 V CA -0.821 61.451 62.300 -0.047 0.000 0.913 33 V CB 1.520 33.317 31.823 -0.043 0.000 0.992 33 V HN 0.688 nan 8.190 nan 0.000 0.449 34 V N 0.897 120.778 119.914 -0.055 0.000 2.540 34 V HA 0.983 5.103 4.120 0.000 0.000 0.302 34 V C 0.497 176.603 176.094 0.020 0.000 1.035 34 V CA -0.142 62.126 62.300 -0.052 0.000 0.873 34 V CB 0.926 32.631 31.823 -0.197 0.000 0.992 34 V HN 1.256 nan 8.190 nan 0.000 0.428 35 G N 1.991 110.856 108.800 0.108 0.000 2.453 35 G HA2 0.562 4.522 3.960 0.000 0.000 0.323 35 G HA3 0.562 4.522 3.960 0.000 0.000 0.323 35 G C 0.092 175.165 174.900 0.289 0.000 1.198 35 G CA 0.110 45.300 45.100 0.149 0.000 0.959 35 G HN 0.834 nan 8.290 nan 0.000 0.482 36 D N -0.382 120.147 120.400 0.215 0.000 2.201 36 D HA -0.018 4.622 4.640 0.000 0.000 0.209 36 D C 0.933 177.243 176.300 0.016 0.000 0.961 36 D CA -0.037 53.992 54.000 0.050 0.000 0.861 36 D CB 0.109 40.882 40.800 -0.044 0.000 0.997 36 D HN 0.463 nan 8.370 nan 0.000 0.486 37 R N -0.536 119.982 120.500 0.030 0.000 2.883 37 R HA -0.113 4.227 4.340 0.000 0.000 0.272 37 R C -0.705 175.596 176.300 0.002 0.000 1.043 37 R CA 0.503 56.612 56.100 0.014 0.000 0.665 37 R CB -2.113 28.192 30.300 0.008 0.000 1.382 37 R HN 0.462 nan 8.270 nan 0.000 0.376 38 Q N -1.370 118.434 119.800 0.006 0.000 1.659 38 Q HA 0.061 4.401 4.340 0.000 0.000 0.147 38 Q C 0.456 176.461 176.000 0.007 0.000 0.665 38 Q CA 0.584 56.387 55.803 -0.000 0.000 0.797 38 Q CB 0.519 29.248 28.738 -0.014 0.000 1.266 38 Q HN 0.773 nan 8.270 nan 0.000 0.329 39 G N 0.937 109.746 108.800 0.015 0.000 2.195 39 G HA2 -0.221 3.739 3.960 0.000 0.000 0.224 39 G HA3 -0.221 3.739 3.960 0.000 0.000 0.224 39 G C -0.061 174.856 174.900 0.029 0.000 0.990 39 G CA -0.253 44.858 45.100 0.019 0.000 0.639 39 G HN 0.090 nan 8.290 nan 0.000 0.514 40 R N 0.365 120.892 120.500 0.044 0.000 2.295 40 R HA 0.608 4.948 4.340 0.000 0.000 0.324 40 R C -0.695 175.655 176.300 0.082 0.000 0.968 40 R CA -0.267 55.877 56.100 0.073 0.000 0.837 40 R CB 1.960 32.328 30.300 0.113 0.000 1.133 40 R HN 0.166 nan 8.270 nan 0.000 0.450 41 V N 1.116 121.060 119.914 0.050 0.000 2.876 41 V HA 0.674 4.794 4.120 0.000 0.000 0.312 41 V C 0.257 176.345 176.094 -0.008 0.000 1.085 41 V CA -1.045 61.270 62.300 0.024 0.000 0.945 41 V CB 2.307 34.130 31.823 -0.001 0.000 1.017 41 V HN 0.883 nan 8.190 nan 0.000 0.428 42 G N 2.455 111.232 108.800 -0.038 0.000 2.566 42 G HA2 0.668 4.628 3.960 0.000 0.000 0.311 42 G HA3 0.668 4.628 3.960 0.000 0.000 0.311 42 G C -1.547 173.306 174.900 -0.077 0.000 1.322 42 G CA -0.531 44.526 45.100 -0.071 0.000 0.969 42 G HN 0.555 nan 8.290 nan 0.000 0.490 43 L N 2.423 123.595 121.223 -0.086 0.000 2.325 43 L HA 0.720 5.060 4.340 0.000 0.000 0.281 43 L C 0.152 176.978 176.870 -0.073 0.000 1.004 43 L CA -0.480 54.282 54.840 -0.130 0.000 0.823 43 L CB 1.245 43.157 42.059 -0.246 0.000 1.236 43 L HN 0.644 nan 8.230 nan 0.000 0.415 44 G N 3.905 112.689 108.800 -0.027 0.000 2.544 44 G HA2 0.436 4.396 3.960 0.000 0.000 0.313 44 G HA3 0.436 4.396 3.960 0.000 0.000 0.313 44 G C -1.631 173.357 174.900 0.146 0.000 1.316 44 G CA -0.297 44.854 45.100 0.085 0.000 0.944 44 G HN 0.373 nan 8.290 nan 0.000 0.489 45 F N 2.876 122.786 119.950 -0.066 0.000 2.388 45 F HA 0.695 5.222 4.527 0.000 0.000 0.358 45 F C 0.395 176.134 175.800 -0.103 0.000 1.122 45 F CA -1.874 56.089 58.000 -0.063 0.000 1.056 45 F CB 1.731 40.720 39.000 -0.018 0.000 1.155 45 F HN 0.492 nan 8.300 nan 0.000 0.461 46 G N 6.156 114.887 108.800 -0.116 0.000 2.660 46 G HA2 0.473 4.433 3.960 0.000 0.000 0.305 46 G HA3 0.473 4.433 3.960 0.000 0.000 0.305 46 G C -1.117 173.618 174.900 -0.277 0.000 1.329 46 G CA -0.709 44.284 45.100 -0.178 0.000 1.000 46 G HN 0.522 nan 8.290 nan 0.000 0.514 47 K N 0.889 121.078 120.400 -0.352 0.000 2.138 47 K HA 0.851 5.171 4.320 0.000 0.000 0.263 47 K C -0.010 176.541 176.600 -0.081 0.000 0.965 47 K CA -0.261 55.886 56.287 -0.233 0.000 0.868 47 K CB 2.282 34.599 32.500 -0.305 0.000 1.083 47 K HN 0.762 nan 8.250 nan 0.000 0.443 48 A N 2.272 125.101 122.820 0.016 0.000 2.452 48 A HA 0.304 4.624 4.320 0.000 0.000 0.294 48 A C -2.419 175.249 177.584 0.140 0.000 1.010 48 A CA -1.084 50.982 52.037 0.047 0.000 0.613 48 A CB -0.033 18.982 19.000 0.025 0.000 1.363 48 A HN 0.477 nan 8.150 nan 0.000 0.463 49 P HA -0.173 nan 4.420 nan 0.000 0.220 49 P C 0.258 177.732 177.300 0.290 0.000 1.155 49 P CA 1.700 64.907 63.100 0.179 0.000 0.880 49 P CB 0.132 31.894 31.700 0.104 0.000 0.790 50 E N -1.602 118.684 120.200 0.143 0.000 2.176 50 E HA 0.195 4.545 4.350 0.000 0.000 0.267 50 E C 1.167 177.655 176.600 -0.186 0.000 0.893 50 E CA -0.669 55.727 56.400 -0.007 0.000 0.761 50 E CB 1.841 31.531 29.700 -0.017 0.000 1.133 50 E HN -0.292 nan 8.360 nan 0.000 0.409 51 V N 4.215 123.784 119.914 -0.574 0.000 2.225 51 V HA -0.292 3.828 4.120 0.000 0.000 0.252 51 V C -0.986 174.971 176.094 -0.229 0.000 1.055 51 V CA 1.940 63.887 62.300 -0.588 0.000 1.032 51 V CB -1.650 29.771 31.823 -0.669 0.000 0.655 51 V HN 0.679 nan 8.190 nan 0.000 0.458 52 P HA -0.240 nan 4.420 nan 0.000 0.216 52 P C 2.072 179.340 177.300 -0.053 0.000 1.167 52 P CA 1.770 64.817 63.100 -0.089 0.000 0.933 52 P CB -0.236 31.418 31.700 -0.078 0.000 0.793 53 L N -2.228 118.966 121.223 -0.048 0.000 2.270 53 L HA -0.288 4.052 4.340 0.000 0.000 0.217 53 L C 2.075 178.945 176.870 0.000 0.000 1.107 53 L CA 1.457 56.287 54.840 -0.016 0.000 0.772 53 L CB -0.680 41.375 42.059 -0.007 0.000 0.902 53 L HN 0.001 nan 8.230 nan 0.000 0.439 54 A N -0.709 122.105 122.820 -0.011 0.000 1.832 54 A HA -0.102 4.218 4.320 0.000 0.000 0.214 54 A C 2.121 179.724 177.584 0.031 0.000 1.242 54 A CA 1.285 53.329 52.037 0.013 0.000 0.603 54 A CB -0.906 18.106 19.000 0.021 0.000 0.902 54 A HN 0.153 nan 8.150 nan 0.000 0.455 55 V N -0.104 119.823 119.914 0.022 0.000 2.226 55 V HA -0.440 3.680 4.120 0.000 0.000 0.254 55 V C 2.527 178.651 176.094 0.051 0.000 1.065 55 V CA 2.797 65.119 62.300 0.038 0.000 1.039 55 V CB -1.598 30.233 31.823 0.013 0.000 0.653 55 V HN 0.624 nan 8.190 nan 0.000 0.450 56 Q N 0.332 120.153 119.800 0.035 0.000 2.032 56 Q HA -0.312 4.028 4.340 0.000 0.000 0.217 56 Q C 2.272 178.325 176.000 0.088 0.000 1.058 56 Q CA 2.723 58.554 55.803 0.047 0.000 0.911 56 Q CB -0.546 28.208 28.738 0.027 0.000 1.045 56 Q HN 0.627 nan 8.270 nan 0.000 0.429 57 K N -0.946 119.511 120.400 0.095 0.000 2.009 57 K HA -0.193 4.127 4.320 0.000 0.000 0.210 57 K C 1.938 178.730 176.600 0.320 0.000 1.049 57 K CA 1.080 57.468 56.287 0.168 0.000 0.929 57 K CB -0.518 32.080 32.500 0.164 0.000 0.714 57 K HN 0.334 nan 8.250 nan 0.000 0.440 58 A N 1.121 124.078 122.820 0.229 0.000 1.879 58 A HA -0.283 4.037 4.320 0.000 0.000 0.222 58 A C 2.278 179.996 177.584 0.222 0.000 1.368 58 A CA 2.871 55.041 52.037 0.222 0.000 0.707 58 A CB -1.848 17.237 19.000 0.142 0.000 0.846 58 A HN 0.509 nan 8.150 nan 0.000 0.468 59 G N -1.555 107.322 108.800 0.130 0.000 2.853 59 G HA2 -0.459 3.501 3.960 0.000 0.000 0.234 59 G HA3 -0.459 3.501 3.960 0.000 0.000 0.234 59 G C 1.541 176.495 174.900 0.089 0.000 1.198 59 G CA 2.078 47.219 45.100 0.070 0.000 0.767 59 G HN 0.882 nan 8.290 nan 0.000 0.657 60 Y N 0.215 120.498 120.300 -0.029 0.000 2.151 60 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 60 Y C 2.809 178.619 175.900 -0.149 0.000 1.166 60 Y CA 2.162 60.189 58.100 -0.122 0.000 1.163 60 Y CB -0.218 38.132 38.460 -0.183 0.000 0.974 60 Y HN 0.327 nan 8.280 nan 0.000 0.511 61 Y N -0.175 120.311 120.300 0.311 0.000 2.242 61 Y HA -0.207 4.343 4.550 0.000 0.000 0.291 61 Y C 2.618 178.554 175.900 0.061 0.000 1.137 61 Y CA 0.990 59.215 58.100 0.207 0.000 1.181 61 Y CB -0.989 37.556 38.460 0.141 0.000 0.989 61 Y HN 0.282 nan 8.280 nan 0.000 0.527 62 A N 0.956 123.873 122.820 0.162 0.000 1.859 62 A HA -0.344 3.976 4.320 0.000 0.000 0.218 62 A C 2.140 179.679 177.584 -0.076 0.000 1.242 62 A CA 2.611 54.657 52.037 0.014 0.000 0.661 62 A CB -0.951 18.025 19.000 -0.040 0.000 0.842 62 A HN 0.452 nan 8.150 nan 0.000 0.455 63 R N -0.715 119.674 120.500 -0.185 0.000 2.341 63 R HA -0.051 4.289 4.340 0.000 0.000 0.213 63 R C 2.117 178.297 176.300 -0.200 0.000 1.082 63 R CA 1.078 57.000 56.100 -0.296 0.000 1.017 63 R CB -0.121 29.912 30.300 -0.444 0.000 0.860 63 R HN 0.518 nan 8.270 nan 0.000 0.473 64 R N -0.494 119.928 120.500 -0.129 0.000 2.156 64 R HA 0.032 4.372 4.340 0.000 0.000 0.207 64 R C 0.487 176.786 176.300 -0.003 0.000 1.040 64 R CA 0.320 56.377 56.100 -0.071 0.000 1.013 64 R CB -0.407 29.872 30.300 -0.035 0.000 0.931 64 R HN 0.065 nan 8.270 nan 0.000 0.465 65 N N 1.449 120.163 118.700 0.025 0.000 2.663 65 N HA 0.055 4.795 4.740 0.000 0.000 0.250 65 N C -0.809 174.700 175.510 -0.002 0.000 1.129 65 N CA 0.092 53.161 53.050 0.032 0.000 0.995 65 N CB 0.277 38.802 38.487 0.063 0.000 1.324 65 N HN -0.133 nan 8.380 nan 0.000 0.512 66 M N 2.470 122.070 119.600 -0.001 0.000 2.268 66 M HA 0.355 4.835 4.480 0.000 0.000 0.344 66 M C -0.857 175.449 176.300 0.010 0.000 1.106 66 M CA -0.991 54.308 55.300 -0.002 0.000 1.010 66 M CB 1.391 33.994 32.600 0.005 0.000 1.649 66 M HN 0.108 nan 8.290 nan 0.000 0.443 67 V N 3.726 123.646 119.914 0.009 0.000 2.487 67 V HA 0.413 4.533 4.120 0.000 0.000 0.298 67 V C -0.839 175.267 176.094 0.019 0.000 1.028 67 V CA -0.485 61.822 62.300 0.011 0.000 0.860 67 V CB 1.914 33.737 31.823 -0.001 0.000 0.991 67 V HN 0.901 nan 8.190 nan 0.000 0.427 68 E N 5.072 125.285 120.200 0.022 0.000 2.055 68 E HA 0.450 4.800 4.350 0.000 0.000 0.274 68 E C -1.222 175.391 176.600 0.022 0.000 0.949 68 E CA -0.230 56.185 56.400 0.024 0.000 0.775 68 E CB 1.506 31.221 29.700 0.025 0.000 1.097 68 E HN 0.507 nan 8.360 nan 0.000 0.404 69 V N 7.738 127.664 119.914 0.020 0.000 2.333 69 V HA 0.320 4.440 4.120 0.000 0.000 0.274 69 V C -2.098 174.009 176.094 0.020 0.000 1.028 69 V CA -1.988 60.323 62.300 0.018 0.000 0.851 69 V CB 1.371 33.201 31.823 0.013 0.000 1.000 69 V HN 0.736 nan 8.190 nan 0.000 0.456 70 P HA 0.223 nan 4.420 nan 0.000 0.271 70 P C 0.094 177.409 177.300 0.026 0.000 1.380 70 P CA 0.108 63.224 63.100 0.026 0.000 0.992 70 P CB 0.379 32.100 31.700 0.035 0.000 1.230 71 L N 2.126 123.361 121.223 0.019 0.000 2.553 71 L HA 0.203 4.543 4.340 0.000 0.000 0.185 71 L C 1.315 178.196 176.870 0.018 0.000 1.137 71 L CA 0.193 55.043 54.840 0.017 0.000 0.919 71 L CB 0.105 42.170 42.059 0.011 0.000 1.560 71 L HN 0.352 nan 8.230 nan 0.000 0.515 72 Q N 0.820 120.629 119.800 0.014 0.000 2.148 72 Q HA -0.036 4.304 4.340 0.000 0.000 0.160 72 Q C -0.833 175.174 176.000 0.012 0.000 0.536 72 Q CA 0.010 55.822 55.803 0.014 0.000 1.014 72 Q CB -0.047 28.704 28.738 0.022 0.000 1.383 72 Q HN 0.773 nan 8.270 nan 0.000 0.317 73 N N -0.946 117.759 118.700 0.008 0.000 3.741 73 N HA -0.126 4.614 4.740 0.000 0.000 0.259 73 N C 0.318 175.831 175.510 0.005 0.000 1.060 73 N CA 0.881 53.934 53.050 0.006 0.000 0.673 73 N CB -1.133 37.358 38.487 0.006 0.000 1.261 73 N HN 0.692 nan 8.380 nan 0.000 0.602 74 G N -0.764 108.039 108.800 0.005 0.000 2.179 74 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 74 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 74 G C 0.141 175.044 174.900 0.004 0.000 0.977 74 G CA 1.261 46.363 45.100 0.003 0.000 0.641 74 G HN 0.890 nan 8.290 nan 0.000 0.533 75 T N -1.109 113.449 114.554 0.007 0.000 2.731 75 T HA 0.623 4.973 4.350 0.000 0.000 0.300 75 T C -1.294 173.415 174.700 0.014 0.000 1.283 75 T CA -0.337 61.767 62.100 0.008 0.000 1.005 75 T CB 1.256 70.129 68.868 0.008 0.000 1.420 75 T HN 0.428 nan 8.240 nan 0.000 0.503 76 I N 3.076 123.655 120.570 0.015 0.000 2.577 76 I HA 0.412 4.582 4.170 0.000 0.000 0.300 76 I C -1.206 174.943 176.117 0.055 0.000 0.990 76 I CA -2.210 59.104 61.300 0.024 0.000 1.283 76 I CB 1.450 39.447 38.000 -0.006 0.000 1.411 76 I HN 0.452 nan 8.210 nan 0.000 0.515 77 P HA -0.153 nan 4.420 nan 0.000 0.214 77 P C -0.744 176.696 177.300 0.232 0.000 1.169 77 P CA 1.652 64.852 63.100 0.166 0.000 0.908 77 P CB -0.113 31.742 31.700 0.258 0.000 0.791 78 H N -3.994 115.078 119.070 0.004 0.000 3.112 78 H HA 0.471 5.027 4.556 0.000 0.000 0.347 78 H C -0.885 174.446 175.328 0.006 0.000 1.188 78 H CA -1.349 54.702 56.048 0.005 0.000 1.240 78 H CB 0.427 30.192 29.762 0.005 0.000 1.920 78 H HN -0.140 nan 8.280 nan 0.000 0.535 79 E N 2.283 122.429 120.200 -0.090 0.000 2.565 79 E HA 0.212 4.562 4.350 0.000 0.000 0.268 79 E C -0.380 176.080 176.600 -0.233 0.000 1.000 79 E CA 0.180 56.503 56.400 -0.128 0.000 0.964 79 E CB 0.246 29.922 29.700 -0.039 0.000 0.955 79 E HN 0.529 nan 8.360 nan 0.000 0.459 80 I N -1.961 118.509 120.570 -0.166 0.000 2.865 80 I HA 0.486 4.656 4.170 0.000 0.000 0.302 80 I C -0.596 175.487 176.117 -0.058 0.000 1.140 80 I CA -1.311 59.915 61.300 -0.123 0.000 1.021 80 I CB 1.909 39.827 38.000 -0.137 0.000 1.233 80 I HN 0.522 nan 8.210 nan 0.000 0.427 81 E N 1.849 122.032 120.200 -0.029 0.000 2.183 81 E HA 0.832 5.182 4.350 0.000 0.000 0.271 81 E C -1.570 175.034 176.600 0.005 0.000 0.919 81 E CA -0.822 55.574 56.400 -0.008 0.000 0.781 81 E CB 2.584 32.284 29.700 0.001 0.000 1.140 81 E HN 0.527 nan 8.360 nan 0.000 0.402 82 V N 2.821 122.745 119.914 0.017 0.000 3.049 82 V HA 0.315 4.435 4.120 0.000 0.000 0.309 82 V C -1.221 174.915 176.094 0.069 0.000 1.148 82 V CA -0.547 61.777 62.300 0.040 0.000 0.990 82 V CB 2.352 34.196 31.823 0.034 0.000 1.039 82 V HN 0.701 nan 8.190 nan 0.000 0.430 83 E N 3.078 123.339 120.200 0.100 0.000 2.580 83 E HA 0.374 4.724 4.350 0.000 0.000 0.248 83 E C -2.030 174.665 176.600 0.159 0.000 1.018 83 E CA -0.276 56.183 56.400 0.098 0.000 0.775 83 E CB 1.285 31.017 29.700 0.053 0.000 1.378 83 E HN 0.469 nan 8.360 nan 0.000 0.401 84 F N 3.078 123.029 119.950 0.002 0.000 2.460 84 F HA 0.555 5.082 4.527 0.000 0.000 0.341 84 F C 0.706 176.497 175.800 -0.014 0.000 1.130 84 F CA 0.547 58.543 58.000 -0.006 0.000 0.962 84 F CB 1.069 40.079 39.000 0.017 0.000 1.171 84 F HN 0.611 nan 8.300 nan 0.000 0.436 85 G N 3.833 112.379 108.800 -0.423 0.000 2.550 85 G HA2 -0.096 3.864 3.960 0.000 0.000 0.277 85 G HA3 -0.096 3.864 3.960 0.000 0.000 0.277 85 G C 0.007 174.847 174.900 -0.100 0.000 1.190 85 G CA -0.006 44.946 45.100 -0.246 0.000 0.971 85 G HN 1.618 nan 8.290 nan 0.000 0.559 86 A N -0.292 122.499 122.820 -0.048 0.000 3.106 86 A HA 0.706 5.026 4.320 0.000 0.000 0.306 86 A C 0.601 178.196 177.584 0.019 0.000 1.192 86 A CA 1.123 53.154 52.037 -0.011 0.000 0.994 86 A CB -0.086 18.905 19.000 -0.015 0.000 1.107 86 A HN 1.439 nan 8.150 nan 0.000 0.585 87 S N 0.823 116.554 115.700 0.053 0.000 2.499 87 S HA 0.357 4.827 4.470 0.000 0.000 0.275 87 S C -0.009 174.641 174.600 0.085 0.000 1.257 87 S CA -0.263 57.986 58.200 0.081 0.000 1.050 87 S CB 1.088 64.368 63.200 0.133 0.000 0.937 87 S HN 0.583 nan 8.310 nan 0.000 0.490 88 K N 2.444 122.877 120.400 0.055 0.000 2.292 88 K HA 0.583 4.903 4.320 0.000 0.000 0.257 88 K C -1.449 175.173 176.600 0.036 0.000 0.940 88 K CA -0.721 55.594 56.287 0.046 0.000 0.811 88 K CB 0.864 33.382 32.500 0.029 0.000 1.120 88 K HN 0.427 nan 8.250 nan 0.000 0.428 89 I N 4.522 125.111 120.570 0.032 0.000 2.465 89 I HA 0.298 4.468 4.170 0.000 0.000 0.291 89 I C -1.409 174.710 176.117 0.002 0.000 1.014 89 I CA -0.914 60.395 61.300 0.014 0.000 1.093 89 I CB 1.944 39.950 38.000 0.010 0.000 1.267 89 I HN 0.337 nan 8.210 nan 0.000 0.431 90 V N 8.004 127.916 119.914 -0.004 0.000 2.357 90 V HA 0.481 4.601 4.120 0.000 0.000 0.284 90 V C -0.202 175.881 176.094 -0.019 0.000 1.018 90 V CA -0.678 61.616 62.300 -0.011 0.000 0.841 90 V CB 1.101 32.920 31.823 -0.007 0.000 0.991 90 V HN 0.466 nan 8.190 nan 0.000 0.437 91 L N 5.004 126.208 121.223 -0.032 0.000 2.305 91 L HA 0.629 4.969 4.340 0.000 0.000 0.284 91 L C -0.117 176.725 176.870 -0.046 0.000 1.013 91 L CA -0.316 54.500 54.840 -0.039 0.000 0.819 91 L CB 1.760 43.789 42.059 -0.050 0.000 1.227 91 L HN 0.589 nan 8.230 nan 0.000 0.417 92 K N 4.663 125.045 120.400 -0.030 0.000 2.378 92 K HA 0.574 4.894 4.320 0.000 0.000 0.252 92 K C -2.692 173.899 176.600 -0.014 0.000 0.931 92 K CA -1.615 54.658 56.287 -0.023 0.000 0.794 92 K CB 2.774 35.266 32.500 -0.012 0.000 1.181 92 K HN 0.153 nan 8.250 nan 0.000 0.425 93 P HA 0.411 nan 4.420 nan 0.000 0.293 93 P C -1.686 175.618 177.300 0.006 0.000 1.291 93 P CA -0.663 62.438 63.100 0.001 0.000 0.867 93 P CB 1.880 33.586 31.700 0.011 0.000 1.074 94 A N 1.693 124.516 122.820 0.005 0.000 2.479 94 A HA 0.794 5.114 4.320 0.000 0.000 0.296 94 A C -0.572 177.015 177.584 0.006 0.000 1.121 94 A CA -0.884 51.156 52.037 0.005 0.000 0.743 94 A CB 1.080 20.081 19.000 0.002 0.000 1.323 94 A HN 0.523 nan 8.150 nan 0.000 0.415 95 A N 1.389 124.212 122.820 0.005 0.000 2.462 95 A HA 0.569 4.889 4.320 0.000 0.000 0.243 95 A C -2.318 175.268 177.584 0.003 0.000 1.076 95 A CA -0.883 51.157 52.037 0.005 0.000 0.773 95 A CB -0.857 18.146 19.000 0.004 0.000 1.010 95 A HN 0.532 nan 8.150 nan 0.000 0.493 96 P HA 0.161 nan 4.420 nan 0.000 0.267 96 P C 1.115 178.416 177.300 0.001 0.000 1.195 96 P CA 1.961 65.062 63.100 0.002 0.000 0.773 96 P CB 0.387 32.088 31.700 0.002 0.000 0.837 97 G N 0.522 109.323 108.800 0.001 0.000 2.176 97 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 97 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 97 G C 1.179 176.079 174.900 0.000 0.000 0.979 97 G CA 0.654 45.755 45.100 0.000 0.000 0.641 97 G HN 0.513 nan 8.290 nan 0.000 0.530 98 T N 0.037 114.591 114.554 0.000 0.000 2.698 98 T HA 0.432 4.782 4.350 0.000 0.000 0.260 98 T C 1.627 176.326 174.700 -0.001 0.000 1.044 98 T CA 2.626 64.726 62.100 -0.000 0.000 1.149 98 T CB -0.366 68.502 68.868 0.000 0.000 0.864 98 T HN 2.227 nan 8.240 nan 0.000 0.419 99 G N -0.343 108.457 108.800 -0.001 0.000 2.479 99 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 99 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 99 G C -0.866 174.033 174.900 -0.003 0.000 1.295 99 G CA -0.630 44.468 45.100 -0.002 0.000 0.922 99 G HN 0.336 nan 8.290 nan 0.000 0.582 100 V N 1.676 121.588 119.914 -0.004 0.000 2.221 100 V HA 0.288 4.408 4.120 0.000 0.000 0.258 100 V C 0.717 176.808 176.094 -0.006 0.000 1.179 100 V CA -0.596 61.701 62.300 -0.005 0.000 1.022 100 V CB 0.557 32.377 31.823 -0.006 0.000 1.228 100 V HN 0.552 nan 8.190 nan 0.000 0.487 101 I N 3.991 124.557 120.570 -0.006 0.000 2.213 101 I HA 0.555 4.725 4.170 0.000 0.000 0.295 101 I C 0.702 176.815 176.117 -0.007 0.000 1.172 101 I CA 0.539 61.835 61.300 -0.005 0.000 1.443 101 I CB -0.547 37.450 38.000 -0.004 0.000 1.491 101 I HN 0.592 nan 8.210 nan 0.000 0.652 102 A N 3.278 126.093 122.820 -0.008 0.000 2.504 102 A HA 0.949 5.269 4.320 0.000 0.000 0.285 102 A C -0.033 177.546 177.584 -0.008 0.000 1.261 102 A CA -0.441 51.590 52.037 -0.009 0.000 0.741 102 A CB 1.174 20.166 19.000 -0.012 0.000 1.327 102 A HN 0.486 nan 8.150 nan 0.000 0.441 103 G N -2.138 106.657 108.800 -0.009 0.000 2.471 103 G HA2 0.656 4.616 3.960 0.000 0.000 0.332 103 G HA3 0.656 4.616 3.960 0.000 0.000 0.332 103 G C 0.733 175.625 174.900 -0.013 0.000 1.176 103 G CA 0.455 45.550 45.100 -0.009 0.000 0.949 103 G HN 2.312 nan 8.290 nan 0.000 0.488 104 A N -0.502 122.311 122.820 -0.012 0.000 5.236 104 A HA -0.288 4.032 4.320 0.000 0.000 0.362 104 A C 2.374 179.944 177.584 -0.023 0.000 1.578 104 A CA 3.740 55.768 52.037 -0.015 0.000 0.710 104 A CB -1.772 17.220 19.000 -0.014 0.000 1.528 104 A HN 1.626 nan 8.150 nan 0.000 0.421 105 V N 0.836 120.732 119.914 -0.029 0.000 2.219 105 V HA -0.199 3.921 4.120 0.000 0.000 0.248 105 V C 0.202 176.271 176.094 -0.042 0.000 1.053 105 V CA 2.808 65.083 62.300 -0.043 0.000 1.009 105 V CB -2.303 29.490 31.823 -0.050 0.000 0.636 105 V HN 0.790 nan 8.190 nan 0.000 0.445 106 P HA -0.138 nan 4.420 nan 0.000 0.226 106 P C 1.540 178.822 177.300 -0.029 0.000 1.153 106 P CA 1.368 64.447 63.100 -0.035 0.000 0.777 106 P CB -0.004 31.680 31.700 -0.026 0.000 0.794 107 R N 1.081 121.566 120.500 -0.024 0.000 2.089 107 R HA 0.013 4.353 4.340 0.000 0.000 0.222 107 R C 1.997 178.285 176.300 -0.020 0.000 1.151 107 R CA 1.568 57.657 56.100 -0.019 0.000 0.908 107 R CB -1.034 29.257 30.300 -0.015 0.000 0.813 107 R HN 0.002 nan 8.270 nan 0.000 0.440 108 A N 0.840 123.647 122.820 -0.021 0.000 2.253 108 A HA 0.008 4.328 4.320 0.000 0.000 0.203 108 A C 1.625 179.193 177.584 -0.027 0.000 1.272 108 A CA 0.629 52.654 52.037 -0.020 0.000 0.847 108 A CB -0.549 18.440 19.000 -0.019 0.000 0.772 108 A HN 0.433 nan 8.150 nan 0.000 0.494 109 I N -1.740 118.810 120.570 -0.033 0.000 3.172 109 I HA -0.035 4.135 4.170 0.000 0.000 0.278 109 I C 1.916 178.018 176.117 -0.025 0.000 1.174 109 I CA 0.517 61.795 61.300 -0.038 0.000 1.445 109 I CB -0.079 37.888 38.000 -0.055 0.000 1.175 109 I HN 0.326 nan 8.210 nan 0.000 0.447 110 L N 0.429 121.639 121.223 -0.022 0.000 2.131 110 L HA -0.076 4.264 4.340 0.000 0.000 0.206 110 L C 2.381 179.246 176.870 -0.008 0.000 1.087 110 L CA 1.027 55.858 54.840 -0.015 0.000 0.767 110 L CB -0.545 41.505 42.059 -0.015 0.000 0.917 110 L HN 0.180 nan 8.230 nan 0.000 0.441 111 E N 0.510 120.705 120.200 -0.008 0.000 2.085 111 E HA -0.208 4.142 4.350 0.000 0.000 0.194 111 E C 2.025 178.626 176.600 0.002 0.000 0.994 111 E CA 1.142 57.540 56.400 -0.003 0.000 0.801 111 E CB -0.049 29.648 29.700 -0.004 0.000 0.743 111 E HN 0.463 nan 8.360 nan 0.000 0.453 112 L N 0.075 121.299 121.223 0.002 0.000 2.612 112 L HA 0.100 4.440 4.340 0.000 0.000 0.230 112 L C 1.790 178.671 176.870 0.019 0.000 1.140 112 L CA -0.115 54.733 54.840 0.013 0.000 0.896 112 L CB 0.011 42.077 42.059 0.012 0.000 1.065 112 L HN 0.058 nan 8.230 nan 0.000 0.447 113 A N -0.818 122.008 122.820 0.009 0.000 2.195 113 A HA 0.298 4.618 4.320 0.000 0.000 0.210 113 A C 1.678 179.269 177.584 0.013 0.000 1.165 113 A CA 0.723 52.768 52.037 0.012 0.000 0.806 113 A CB -0.050 18.952 19.000 0.004 0.000 0.847 113 A HN 0.456 nan 8.150 nan 0.000 0.482 114 G N -0.998 107.808 108.800 0.009 0.000 2.136 114 G HA2 -0.186 3.774 3.960 0.000 0.000 0.242 114 G HA3 -0.186 3.774 3.960 0.000 0.000 0.242 114 G C 0.199 175.101 174.900 0.003 0.000 0.989 114 G CA 0.151 45.255 45.100 0.005 0.000 0.682 114 G HN 0.713 nan 8.290 nan 0.000 0.522 115 V N -0.124 119.791 119.914 0.002 0.000 2.811 115 V HA 0.568 4.688 4.120 0.000 0.000 0.302 115 V C 1.436 177.529 176.094 -0.001 0.000 1.063 115 V CA 1.319 63.620 62.300 0.000 0.000 1.088 115 V CB 1.538 33.359 31.823 -0.003 0.000 0.982 115 V HN 0.472 nan 8.190 nan 0.000 0.485 116 T N 0.681 115.235 114.554 -0.001 0.000 3.057 116 T HA 0.157 4.507 4.350 0.000 0.000 0.254 116 T C 0.073 174.773 174.700 -0.001 0.000 0.965 116 T CA 0.124 62.223 62.100 -0.001 0.000 0.978 116 T CB 0.239 69.107 68.868 -0.000 0.000 1.169 116 T HN 0.783 nan 8.240 nan 0.000 0.489 117 D N 1.207 121.607 120.400 -0.001 0.000 2.575 117 D HA 0.539 5.179 4.640 0.000 0.000 0.250 117 D C -1.151 175.148 176.300 -0.001 0.000 1.279 117 D CA -0.197 53.802 54.000 -0.001 0.000 0.925 117 D CB 2.360 43.160 40.800 0.000 0.000 1.261 117 D HN 0.385 nan 8.370 nan 0.000 0.567 118 I N 0.979 121.547 120.570 -0.004 0.000 2.947 118 I HA 0.340 4.510 4.170 0.000 0.000 0.301 118 I C -2.055 174.058 176.117 -0.007 0.000 1.453 118 I CA -0.601 60.696 61.300 -0.006 0.000 0.984 118 I CB 2.298 40.292 38.000 -0.009 0.000 1.333 118 I HN 0.215 nan 8.210 nan 0.000 0.475 119 L N 4.404 125.622 121.223 -0.009 0.000 2.365 119 L HA 0.730 5.070 4.340 0.000 0.000 0.273 119 L C -0.854 176.009 176.870 -0.011 0.000 1.000 119 L CA -0.410 54.425 54.840 -0.008 0.000 0.819 119 L CB 2.194 44.249 42.059 -0.006 0.000 1.284 119 L HN 0.590 nan 8.230 nan 0.000 0.418 120 T N -0.294 114.255 114.554 -0.010 0.000 2.876 120 T HA 0.646 4.996 4.350 0.000 0.000 0.289 120 T C -0.716 173.979 174.700 -0.007 0.000 1.014 120 T CA -0.996 61.098 62.100 -0.011 0.000 0.986 120 T CB 2.540 71.401 68.868 -0.012 0.000 1.021 120 T HN 0.409 nan 8.240 nan 0.000 0.458 121 K N 0.938 121.334 120.400 -0.006 0.000 2.375 121 K HA 0.547 4.867 4.320 0.000 0.000 0.249 121 K C -1.059 175.540 176.600 -0.001 0.000 0.942 121 K CA -0.575 55.711 56.287 -0.003 0.000 0.806 121 K CB 1.908 34.408 32.500 -0.001 0.000 1.227 121 K HN 0.660 nan 8.250 nan 0.000 0.430 122 E N 2.659 122.860 120.200 0.002 0.000 2.197 122 E HA 0.430 4.780 4.350 0.000 0.000 0.281 122 E C -1.131 175.474 176.600 0.008 0.000 0.995 122 E CA -0.494 55.910 56.400 0.007 0.000 0.808 122 E CB 0.960 30.664 29.700 0.006 0.000 1.093 122 E HN 0.350 nan 8.360 nan 0.000 0.394 123 L N 1.955 123.185 121.223 0.012 0.000 2.371 123 L HA 0.825 5.165 4.340 0.000 0.000 0.262 123 L C 0.548 177.427 176.870 0.015 0.000 1.006 123 L CA -0.720 54.127 54.840 0.011 0.000 0.818 123 L CB 1.927 43.992 42.059 0.009 0.000 1.354 123 L HN 0.738 nan 8.230 nan 0.000 0.415 124 G N 0.657 109.464 108.800 0.012 0.000 2.508 124 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 124 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 124 G C -0.215 174.693 174.900 0.014 0.000 1.287 124 G CA -0.251 44.857 45.100 0.012 0.000 0.916 124 G HN 1.106 nan 8.290 nan 0.000 0.574 125 S N 0.177 115.887 115.700 0.016 0.000 2.626 125 S HA 0.201 4.671 4.470 0.000 0.000 0.303 125 S C 1.586 176.200 174.600 0.023 0.000 1.256 125 S CA 1.009 59.220 58.200 0.018 0.000 1.069 125 S CB 0.958 64.171 63.200 0.022 0.000 0.807 125 S HN 0.814 nan 8.310 nan 0.000 0.500 126 R N 2.874 123.385 120.500 0.017 0.000 2.276 126 R HA 0.137 4.477 4.340 0.000 0.000 0.203 126 R C 0.730 177.040 176.300 0.018 0.000 1.017 126 R CA -0.010 56.099 56.100 0.015 0.000 1.010 126 R CB -1.231 29.074 30.300 0.010 0.000 0.900 126 R HN 0.852 nan 8.270 nan 0.000 0.469 127 N N 1.819 120.533 118.700 0.023 0.000 2.301 127 N HA -0.091 4.649 4.740 0.000 0.000 0.267 127 N C -1.882 173.641 175.510 0.021 0.000 1.304 127 N CA -0.608 52.455 53.050 0.023 0.000 0.851 127 N CB 1.173 39.679 38.487 0.032 0.000 1.070 127 N HN -0.049 nan 8.380 nan 0.000 0.483 128 P HA -0.125 nan 4.420 nan 0.000 0.214 128 P C 1.535 178.806 177.300 -0.048 0.000 1.163 128 P CA 0.976 64.055 63.100 -0.034 0.000 0.883 128 P CB 0.184 31.851 31.700 -0.055 0.000 0.788 129 I N -0.214 120.314 120.570 -0.070 0.000 2.145 129 I HA -0.310 3.860 4.170 0.000 0.000 0.244 129 I C 1.951 178.162 176.117 0.156 0.000 1.075 129 I CA 1.812 63.066 61.300 -0.077 0.000 1.332 129 I CB -1.098 36.845 38.000 -0.095 0.000 1.033 129 I HN 0.011 nan 8.210 nan 0.000 0.410 130 N N -0.028 118.793 118.700 0.202 0.000 2.207 130 N HA -0.054 4.686 4.740 0.000 0.000 0.182 130 N C 1.996 177.629 175.510 0.205 0.000 1.020 130 N CA 0.986 54.251 53.050 0.359 0.000 0.858 130 N CB -0.217 38.491 38.487 0.369 0.000 0.991 130 N HN 0.201 nan 8.380 nan 0.000 0.427 131 I N 2.159 122.789 120.570 0.100 0.000 2.151 131 I HA -0.236 3.934 4.170 0.000 0.000 0.243 131 I C 2.433 178.539 176.117 -0.019 0.000 1.080 131 I CA 0.826 62.150 61.300 0.040 0.000 1.339 131 I CB -1.359 36.651 38.000 0.017 0.000 1.039 131 I HN 0.032 nan 8.210 nan 0.000 0.409 132 A N -0.072 122.709 122.820 -0.065 0.000 1.841 132 A HA -0.279 4.041 4.320 0.000 0.000 0.216 132 A C 2.341 179.806 177.584 -0.199 0.000 1.199 132 A CA 1.619 53.567 52.037 -0.148 0.000 0.621 132 A CB -1.417 17.447 19.000 -0.225 0.000 0.835 132 A HN 0.410 nan 8.150 nan 0.000 0.445 133 Y N -0.062 120.064 120.300 -0.291 0.000 2.181 133 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 133 Y C 2.873 178.368 175.900 -0.675 0.000 1.179 133 Y CA 1.213 58.966 58.100 -0.578 0.000 1.179 133 Y CB -0.184 37.728 38.460 -0.913 0.000 0.973 133 Y HN 0.399 nan 8.280 nan 0.000 0.519 134 A N -0.860 121.819 122.820 -0.233 0.000 1.855 134 A HA -0.194 4.126 4.320 0.000 0.000 0.215 134 A C 2.234 179.775 177.584 -0.073 0.000 1.191 134 A CA 2.108 54.092 52.037 -0.088 0.000 0.613 134 A CB -1.314 17.725 19.000 0.065 0.000 0.829 134 A HN 0.374 nan 8.150 nan 0.000 0.442 135 T N 0.182 114.694 114.554 -0.070 0.000 2.653 135 T HA -0.235 4.115 4.350 0.000 0.000 0.268 135 T C 1.999 176.657 174.700 -0.070 0.000 1.035 135 T CA 1.958 64.022 62.100 -0.061 0.000 1.154 135 T CB -0.360 68.468 68.868 -0.067 0.000 0.862 135 T HN 0.284 nan 8.240 nan 0.000 0.441 136 M N 1.119 120.657 119.600 -0.104 0.000 2.399 136 M HA -0.081 4.399 4.480 0.000 0.000 0.263 136 M C 2.212 178.480 176.300 -0.054 0.000 1.067 136 M CA 1.596 56.843 55.300 -0.088 0.000 1.084 136 M CB -1.413 31.115 32.600 -0.121 0.000 1.252 136 M HN 0.150 nan 8.290 nan 0.000 0.454 137 E N -0.016 120.150 120.200 -0.058 0.000 2.463 137 E HA -0.050 4.300 4.350 0.000 0.000 0.201 137 E C 1.756 178.357 176.600 0.001 0.000 1.045 137 E CA 0.783 57.175 56.400 -0.012 0.000 0.872 137 E CB -0.066 29.639 29.700 0.009 0.000 0.797 137 E HN 0.465 nan 8.360 nan 0.000 0.538 138 A N 0.889 123.699 122.820 -0.016 0.000 1.823 138 A HA -0.122 4.198 4.320 0.000 0.000 0.214 138 A C 2.264 179.835 177.584 -0.022 0.000 1.225 138 A CA 0.782 52.808 52.037 -0.019 0.000 0.604 138 A CB -0.842 18.141 19.000 -0.028 0.000 0.878 138 A HN 0.206 nan 8.150 nan 0.000 0.450 139 L N -0.871 120.337 121.223 -0.026 0.000 1.991 139 L HA -0.291 4.049 4.340 0.000 0.000 0.221 139 L C 2.729 179.600 176.870 0.001 0.000 1.079 139 L CA 2.172 57.002 54.840 -0.016 0.000 0.778 139 L CB -0.653 41.395 42.059 -0.018 0.000 0.893 139 L HN 0.448 nan 8.230 nan 0.000 0.437 140 R N -0.355 120.146 120.500 0.002 0.000 2.350 140 R HA -0.211 4.129 4.340 0.000 0.000 0.246 140 R C 2.129 178.445 176.300 0.027 0.000 1.182 140 R CA 1.260 57.370 56.100 0.015 0.000 1.030 140 R CB -0.000 30.310 30.300 0.016 0.000 0.861 140 R HN 0.532 nan 8.270 nan 0.000 0.483 141 Q N -0.454 119.362 119.800 0.025 0.000 2.396 141 Q HA 0.104 4.444 4.340 0.000 0.000 0.220 141 Q C 0.380 176.423 176.000 0.070 0.000 0.900 141 Q CA -0.012 55.815 55.803 0.040 0.000 0.925 141 Q CB 0.381 29.137 28.738 0.030 0.000 1.065 141 Q HN 0.274 nan 8.270 nan 0.000 0.535 142 L N 1.382 122.645 121.223 0.066 0.000 2.483 142 L HA -0.004 4.336 4.340 0.000 0.000 0.277 142 L C 0.540 177.522 176.870 0.186 0.000 1.248 142 L CA 0.699 55.630 54.840 0.152 0.000 0.825 142 L CB 0.110 42.223 42.059 0.090 0.000 1.096 142 L HN -0.011 nan 8.230 nan 0.000 0.512 143 R N -0.618 120.041 120.500 0.265 0.000 2.734 143 R HA 0.530 4.870 4.340 0.000 0.000 0.271 143 R C -1.339 174.953 176.300 -0.013 0.000 1.021 143 R CA -0.779 55.366 56.100 0.075 0.000 0.893 143 R CB 2.093 32.406 30.300 0.022 0.000 1.244 143 R HN 0.669 nan 8.270 nan 0.000 0.464 144 T N -1.112 113.426 114.554 -0.027 0.000 2.885 144 T HA 0.284 4.634 4.350 0.000 0.000 0.285 144 T C 0.981 175.650 174.700 -0.051 0.000 1.019 144 T CA -1.012 61.070 62.100 -0.029 0.000 1.010 144 T CB 2.678 71.544 68.868 -0.003 0.000 1.022 144 T HN 0.543 nan 8.240 nan 0.000 0.466 145 K N 1.158 121.528 120.400 -0.049 0.000 2.144 145 K HA -0.226 4.094 4.320 0.000 0.000 0.209 145 K C 2.260 178.840 176.600 -0.033 0.000 1.047 145 K CA 1.835 58.094 56.287 -0.047 0.000 0.927 145 K CB -0.686 31.795 32.500 -0.031 0.000 0.716 145 K HN 0.732 nan 8.250 nan 0.000 0.454 146 A N 1.361 124.167 122.820 -0.022 0.000 1.834 146 A HA -0.253 4.067 4.320 0.000 0.000 0.216 146 A C 1.942 179.516 177.584 -0.017 0.000 1.203 146 A CA 2.120 54.148 52.037 -0.015 0.000 0.621 146 A CB -1.055 17.940 19.000 -0.008 0.000 0.841 146 A HN 0.398 nan 8.150 nan 0.000 0.446 147 D N -0.527 119.864 120.400 -0.016 0.000 2.149 147 D HA -0.137 4.503 4.640 0.000 0.000 0.194 147 D C 2.112 178.401 176.300 -0.019 0.000 1.001 147 D CA 1.648 55.641 54.000 -0.012 0.000 0.849 147 D CB -0.308 40.489 40.800 -0.006 0.000 0.939 147 D HN 0.181 nan 8.370 nan 0.000 0.449 148 V N 1.148 121.041 119.914 -0.035 0.000 2.270 148 V HA -0.184 3.936 4.120 0.000 0.000 0.245 148 V C 2.495 178.574 176.094 -0.026 0.000 1.043 148 V CA 1.410 63.687 62.300 -0.039 0.000 1.014 148 V CB -0.402 31.382 31.823 -0.064 0.000 0.645 148 V HN 0.183 nan 8.190 nan 0.000 0.447 149 E N -0.011 120.174 120.200 -0.025 0.000 2.108 149 E HA -0.306 4.044 4.350 0.000 0.000 0.203 149 E C 2.501 179.094 176.600 -0.012 0.000 1.022 149 E CA 1.579 57.969 56.400 -0.018 0.000 0.823 149 E CB -0.217 29.474 29.700 -0.015 0.000 0.744 149 E HN 0.293 nan 8.360 nan 0.000 0.456 150 R N 0.314 120.808 120.500 -0.010 0.000 2.096 150 R HA -0.079 4.261 4.340 0.000 0.000 0.235 150 R C 2.498 178.796 176.300 -0.004 0.000 1.127 150 R CA 0.578 56.674 56.100 -0.006 0.000 0.968 150 R CB -0.533 29.764 30.300 -0.004 0.000 0.861 150 R HN 0.290 nan 8.270 nan 0.000 0.440 151 L N 0.194 121.414 121.223 -0.005 0.000 2.027 151 L HA -0.138 4.202 4.340 0.000 0.000 0.206 151 L C 2.290 179.158 176.870 -0.003 0.000 1.074 151 L CA 1.386 56.224 54.840 -0.003 0.000 0.745 151 L CB -0.315 41.742 42.059 -0.003 0.000 0.898 151 L HN 0.171 nan 8.230 nan 0.000 0.433 152 R N -0.165 120.332 120.500 -0.006 0.000 2.275 152 R HA 0.019 4.359 4.340 0.000 0.000 0.199 152 R C 0.693 176.991 176.300 -0.004 0.000 0.989 152 R CA 0.024 56.121 56.100 -0.005 0.000 1.016 152 R CB -0.127 30.168 30.300 -0.008 0.000 0.918 152 R HN 0.266 nan 8.270 nan 0.000 0.473 153 K N 1.210 121.608 120.400 -0.004 0.000 2.414 153 K HA 0.108 4.428 4.320 0.000 0.000 0.272 153 K C 0.292 176.891 176.600 -0.002 0.000 0.993 153 K CA 0.295 56.580 56.287 -0.003 0.000 0.964 153 K CB 0.802 33.300 32.500 -0.003 0.000 0.925 153 K HN 0.162 nan 8.250 nan 0.000 0.487 154 G N 0.000 108.799 108.800 -0.002 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925