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 3f6r_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.715 174.600 0.191 0.000 1.055 2 S CA 0.000 58.371 58.200 0.285 0.000 1.107 2 S CB 0.000 63.291 63.200 0.152 0.000 0.593 3 K N 1.508 121.966 120.400 0.096 0.000 2.307 3 K HA 0.688 5.010 4.320 0.003 0.000 0.263 3 K C -1.442 175.288 176.600 0.217 0.000 0.973 3 K CA -0.548 55.811 56.287 0.120 0.000 0.846 3 K CB 1.680 34.175 32.500 -0.009 0.000 1.100 3 K HN 0.352 nan 8.250 nan 0.000 0.438 4 V N 4.502 124.553 119.914 0.228 0.000 2.531 4 V HA 0.327 4.449 4.120 0.003 0.000 0.301 4 V C -0.856 175.238 176.094 0.000 0.000 1.034 4 V CA -1.043 61.316 62.300 0.099 0.000 0.865 4 V CB 1.588 33.397 31.823 -0.023 0.000 0.995 4 V HN 0.565 nan 8.190 nan 0.000 0.424 5 L N 6.822 127.864 121.223 -0.302 0.000 2.296 5 L HA 0.681 5.023 4.340 0.003 0.000 0.286 5 L C -0.616 176.077 176.870 -0.295 0.000 1.023 5 L CA 0.183 54.683 54.840 -0.566 0.000 0.812 5 L CB 1.060 42.399 42.059 -1.201 0.000 1.223 5 L HN 0.564 nan 8.230 nan 0.000 0.421 6 I N 6.094 126.587 120.570 -0.128 0.000 2.382 6 I HA 0.485 4.656 4.170 0.003 0.000 0.286 6 I C -0.877 175.326 176.117 0.143 0.000 1.002 6 I CA -0.813 60.512 61.300 0.042 0.000 1.135 6 I CB 1.708 39.785 38.000 0.129 0.000 1.288 6 I HN 0.263 nan 8.210 nan 0.000 0.448 7 V N 6.827 126.853 119.914 0.186 0.000 2.680 7 V HA 0.590 4.711 4.120 0.003 0.000 0.309 7 V C -0.569 175.812 176.094 0.478 0.000 1.052 7 V CA -0.674 61.781 62.300 0.258 0.000 0.908 7 V CB 1.809 33.769 31.823 0.227 0.000 1.001 7 V HN 0.626 nan 8.190 nan 0.000 0.431 8 F N 0.959 121.089 119.950 0.300 0.000 2.626 8 F HA 0.972 5.501 4.527 0.002 0.000 0.311 8 F C 0.019 175.975 175.800 0.261 0.000 1.088 8 F CA -1.033 57.104 58.000 0.229 0.000 0.949 8 F CB 1.952 41.045 39.000 0.155 0.000 1.322 8 F HN 0.633 nan 8.300 nan 0.000 0.461 9 G N 0.660 109.667 108.800 0.344 0.000 2.544 9 G HA2 0.523 4.484 3.960 0.003 0.000 0.313 9 G HA3 0.523 4.484 3.960 0.003 0.000 0.313 9 G C -1.808 173.270 174.900 0.296 0.000 1.316 9 G CA -0.870 44.386 45.100 0.260 0.000 0.944 9 G HN 0.773 nan 8.290 nan 0.000 0.489 10 S N 1.127 117.028 115.700 0.336 0.000 2.672 10 S HA 0.520 4.991 4.470 0.003 0.000 0.291 10 S C 0.859 175.582 174.600 0.206 0.000 1.145 10 S CA -0.589 57.784 58.200 0.288 0.000 1.013 10 S CB 1.765 65.159 63.200 0.325 0.000 1.017 10 S HN 0.450 nan 8.310 nan 0.000 0.487 11 S N 1.951 117.773 115.700 0.202 0.000 2.387 11 S HA -0.032 4.439 4.470 0.003 0.000 0.221 11 S C 1.950 176.618 174.600 0.113 0.000 1.041 11 S CA 1.296 59.550 58.200 0.089 0.000 0.959 11 S CB -0.072 63.081 63.200 -0.079 0.000 0.843 11 S HN 0.917 nan 8.310 nan 0.000 0.488 12 T N -2.262 112.405 114.554 0.189 0.000 3.022 12 T HA 0.483 4.835 4.350 0.003 0.000 0.250 12 T C 1.359 176.121 174.700 0.103 0.000 1.060 12 T CA 0.902 63.087 62.100 0.142 0.000 1.013 12 T CB 0.660 69.635 68.868 0.178 0.000 0.982 12 T HN 0.537 nan 8.240 nan 0.000 0.508 13 G N 1.423 110.286 108.800 0.104 0.000 2.211 13 G HA2 -0.254 3.707 3.960 0.003 0.000 0.201 13 G HA3 -0.254 3.707 3.960 0.003 0.000 0.201 13 G C 0.924 175.836 174.900 0.021 0.000 0.997 13 G CA 0.165 45.303 45.100 0.063 0.000 0.652 13 G HN 0.405 nan 8.290 nan 0.000 0.500 14 N N 0.844 119.564 118.700 0.033 0.000 2.106 14 N HA -0.045 4.697 4.740 0.003 0.000 0.188 14 N C 2.210 177.712 175.510 -0.013 0.000 1.029 14 N CA 1.965 55.018 53.050 0.004 0.000 0.848 14 N CB -0.597 37.891 38.487 0.001 0.000 1.007 14 N HN 0.446 nan 8.380 nan 0.000 0.423 15 T N 1.033 115.584 114.554 -0.006 0.000 2.821 15 T HA -0.110 4.242 4.350 0.003 0.000 0.267 15 T C 1.748 176.382 174.700 -0.110 0.000 1.046 15 T CA 0.954 63.052 62.100 -0.004 0.000 1.139 15 T CB -0.063 68.792 68.868 -0.022 0.000 0.871 15 T HN 0.378 nan 8.240 nan 0.000 0.454 16 E N 0.957 121.005 120.200 -0.253 0.000 2.049 16 E HA -0.198 4.154 4.350 0.003 0.000 0.198 16 E C 2.407 178.774 176.600 -0.389 0.000 1.007 16 E CA 1.485 57.479 56.400 -0.677 0.000 0.809 16 E CB -0.257 29.248 29.700 -0.325 0.000 0.749 16 E HN 0.366 nan 8.360 nan 0.000 0.450 17 S N -0.191 115.406 115.700 -0.172 0.000 2.374 17 S HA -0.181 4.291 4.470 0.003 0.000 0.227 17 S C 1.967 176.510 174.600 -0.095 0.000 1.037 17 S CA 1.540 59.678 58.200 -0.103 0.000 1.024 17 S CB -0.381 62.789 63.200 -0.050 0.000 0.861 17 S HN 0.359 nan 8.310 nan 0.000 0.456 18 I N 1.505 122.037 120.570 -0.063 0.000 2.286 18 I HA -0.133 4.039 4.170 0.003 0.000 0.248 18 I C 2.758 178.776 176.117 -0.165 0.000 1.115 18 I CA 1.101 62.361 61.300 -0.067 0.000 1.392 18 I CB -0.487 37.540 38.000 0.046 0.000 1.065 18 I HN 0.373 nan 8.210 nan 0.000 0.418 19 A N 0.217 122.979 122.820 -0.096 0.000 1.969 19 A HA -0.213 4.109 4.320 0.003 0.000 0.218 19 A C 2.263 179.775 177.584 -0.120 0.000 1.169 19 A CA 1.377 53.349 52.037 -0.107 0.000 0.635 19 A CB -0.453 18.532 19.000 -0.026 0.000 0.810 19 A HN 0.484 nan 8.150 nan 0.000 0.445 20 Q N -0.988 118.728 119.800 -0.140 0.000 2.137 20 Q HA -0.117 4.225 4.340 0.003 0.000 0.198 20 Q C 2.076 178.040 176.000 -0.062 0.000 0.960 20 Q CA 1.373 57.130 55.803 -0.076 0.000 0.847 20 Q CB -0.117 28.578 28.738 -0.072 0.000 0.915 20 Q HN 0.458 nan 8.270 nan 0.000 0.448 21 K N 1.342 121.695 120.400 -0.079 0.000 2.057 21 K HA -0.063 4.258 4.320 0.003 0.000 0.206 21 K C 1.756 178.313 176.600 -0.072 0.000 1.050 21 K CA 1.058 57.307 56.287 -0.063 0.000 0.935 21 K CB -0.269 32.194 32.500 -0.061 0.000 0.715 21 K HN 0.126 nan 8.250 nan 0.000 0.439 22 L N 0.482 121.633 121.223 -0.121 0.000 2.046 22 L HA -0.150 4.192 4.340 0.003 0.000 0.208 22 L C 2.515 179.338 176.870 -0.078 0.000 1.077 22 L CA 1.671 56.432 54.840 -0.131 0.000 0.747 22 L CB -0.483 41.415 42.059 -0.267 0.000 0.896 22 L HN 0.410 nan 8.230 nan 0.000 0.432 23 E N 0.352 120.518 120.200 -0.056 0.000 2.118 23 E HA -0.307 4.044 4.350 0.003 0.000 0.195 23 E C 2.061 178.659 176.600 -0.004 0.000 0.992 23 E CA 1.573 57.965 56.400 -0.013 0.000 0.804 23 E CB 0.055 29.763 29.700 0.014 0.000 0.741 23 E HN 0.472 nan 8.360 nan 0.000 0.458 24 E N 0.052 120.245 120.200 -0.013 0.000 2.158 24 E HA -0.133 4.219 4.350 0.003 0.000 0.191 24 E C 2.183 178.781 176.600 -0.003 0.000 0.982 24 E CA 0.442 56.839 56.400 -0.004 0.000 0.823 24 E CB 0.075 29.770 29.700 -0.009 0.000 0.766 24 E HN 0.338 nan 8.360 nan 0.000 0.468 25 L N 0.507 121.722 121.223 -0.013 0.000 2.179 25 L HA -0.039 4.303 4.340 0.003 0.000 0.208 25 L C 2.352 179.226 176.870 0.006 0.000 1.096 25 L CA 0.518 55.352 54.840 -0.010 0.000 0.779 25 L CB -0.083 41.962 42.059 -0.023 0.000 0.922 25 L HN 0.211 nan 8.230 nan 0.000 0.443 26 I N -0.344 120.230 120.570 0.007 0.000 2.400 26 I HA -0.113 4.059 4.170 0.003 0.000 0.248 26 I C 2.713 178.894 176.117 0.107 0.000 1.109 26 I CA 0.770 62.096 61.300 0.045 0.000 1.425 26 I CB -0.322 37.669 38.000 -0.014 0.000 1.094 26 I HN 0.117 nan 8.210 nan 0.000 0.425 27 A N 0.983 123.842 122.820 0.065 0.000 2.024 27 A HA -0.130 4.191 4.320 0.003 0.000 0.220 27 A C 2.413 180.017 177.584 0.033 0.000 1.164 27 A CA 1.782 53.855 52.037 0.060 0.000 0.643 27 A CB -0.556 18.469 19.000 0.040 0.000 0.806 27 A HN 0.437 nan 8.150 nan 0.000 0.451 28 A N -0.816 122.020 122.820 0.026 0.000 2.119 28 A HA 0.292 4.614 4.320 0.003 0.000 0.216 28 A C 2.057 179.639 177.584 -0.003 0.000 1.152 28 A CA 1.217 53.258 52.037 0.007 0.000 0.708 28 A CB -0.769 18.234 19.000 0.005 0.000 0.805 28 A HN 0.709 nan 8.150 nan 0.000 0.460 29 G N -1.565 107.250 108.800 0.026 0.000 3.026 29 G HA2 0.362 4.323 3.960 0.003 0.000 0.208 29 G HA3 0.362 4.323 3.960 0.003 0.000 0.208 29 G C 1.063 175.844 174.900 -0.199 0.000 1.169 29 G CA 0.472 45.572 45.100 -0.001 0.000 0.788 29 G HN 1.558 nan 8.290 nan 0.000 0.533 30 G N -0.552 108.144 108.800 -0.173 0.000 2.131 30 G HA2 -0.215 3.747 3.960 0.003 0.000 0.223 30 G HA3 -0.215 3.747 3.960 0.003 0.000 0.223 30 G C 0.092 174.801 174.900 -0.318 0.000 0.990 30 G CA -0.040 44.914 45.100 -0.243 0.000 0.671 30 G HN 0.604 nan 8.290 nan 0.000 0.521 31 H N 0.081 119.149 119.070 -0.004 0.000 2.533 31 H HA 0.505 5.062 4.556 0.003 0.000 0.343 31 H C -0.074 175.261 175.328 0.013 0.000 1.160 31 H CA -0.454 55.596 56.048 0.003 0.000 1.218 31 H CB 1.674 31.436 29.762 -0.001 0.000 1.566 31 H HN 0.388 nan 8.280 nan 0.000 0.522 32 E N 2.237 122.531 120.200 0.157 0.000 2.089 32 E HA 0.304 4.656 4.350 0.003 0.000 0.284 32 E C -1.062 175.618 176.600 0.133 0.000 1.023 32 E CA -0.549 55.916 56.400 0.109 0.000 0.819 32 E CB 0.499 30.244 29.700 0.077 0.000 1.076 32 E HN 0.213 nan 8.360 nan 0.000 0.396 33 V N 4.179 124.159 119.914 0.110 0.000 2.427 33 V HA 0.291 4.413 4.120 0.003 0.000 0.286 33 V C 0.107 176.266 176.094 0.108 0.000 1.034 33 V CA -0.637 61.723 62.300 0.100 0.000 0.893 33 V CB 1.813 33.673 31.823 0.061 0.000 0.982 33 V HN 0.682 nan 8.190 nan 0.000 0.452 34 T N 6.055 120.675 114.554 0.111 0.000 2.770 34 T HA 0.538 4.890 4.350 0.003 0.000 0.283 34 T C -0.674 174.050 174.700 0.039 0.000 0.988 34 T CA -0.215 61.941 62.100 0.093 0.000 0.957 34 T CB 1.093 70.057 68.868 0.160 0.000 0.930 34 T HN 0.425 nan 8.240 nan 0.000 0.443 35 L N 5.650 126.922 121.223 0.082 0.000 2.287 35 L HA 0.701 5.043 4.340 0.003 0.000 0.287 35 L C -1.457 175.496 176.870 0.139 0.000 1.022 35 L CA -0.400 54.523 54.840 0.138 0.000 0.814 35 L CB 0.526 42.687 42.059 0.169 0.000 1.217 35 L HN 0.593 nan 8.230 nan 0.000 0.420 36 L N 4.675 125.975 121.223 0.128 0.000 2.410 36 L HA 0.466 4.808 4.340 0.003 0.000 0.270 36 L C -0.496 176.247 176.870 -0.213 0.000 0.983 36 L CA -0.746 54.100 54.840 0.009 0.000 0.822 36 L CB 1.966 44.012 42.059 -0.022 0.000 1.285 36 L HN 0.584 nan 8.230 nan 0.000 0.409 37 N N 1.816 120.307 118.700 -0.350 0.000 2.420 37 N HA 0.156 4.898 4.740 0.003 0.000 0.262 37 N C 0.873 176.166 175.510 -0.362 0.000 1.144 37 N CA 0.407 53.021 53.050 -0.726 0.000 0.952 37 N CB 1.903 40.148 38.487 -0.404 0.000 1.081 37 N HN 0.787 nan 8.380 nan 0.000 0.480 38 A N 4.383 127.008 122.820 -0.326 0.000 2.009 38 A HA -0.247 4.075 4.320 0.003 0.000 0.222 38 A C 2.079 179.602 177.584 -0.103 0.000 1.175 38 A CA 2.269 54.231 52.037 -0.126 0.000 0.651 38 A CB -0.871 18.108 19.000 -0.035 0.000 0.815 38 A HN 0.802 nan 8.150 nan 0.000 0.459 39 A N -0.672 122.079 122.820 -0.115 0.000 1.972 39 A HA -0.158 4.164 4.320 0.003 0.000 0.219 39 A C 1.675 179.225 177.584 -0.056 0.000 1.169 39 A CA 1.800 53.796 52.037 -0.069 0.000 0.635 39 A CB -0.335 18.630 19.000 -0.058 0.000 0.810 39 A HN 0.522 nan 8.150 nan 0.000 0.446 40 D N -0.401 119.959 120.400 -0.066 0.000 2.327 40 D HA 0.252 4.893 4.640 0.003 0.000 0.205 40 D C 0.871 177.152 176.300 -0.032 0.000 0.989 40 D CA 0.815 54.791 54.000 -0.040 0.000 0.873 40 D CB -0.153 40.627 40.800 -0.034 0.000 0.955 40 D HN 0.382 nan 8.370 nan 0.000 0.515 41 A N 1.273 124.068 122.820 -0.042 0.000 2.409 41 A HA 0.377 4.698 4.320 0.003 0.000 0.262 41 A C 0.542 178.114 177.584 -0.020 0.000 1.113 41 A CA -0.336 51.684 52.037 -0.027 0.000 0.790 41 A CB 0.274 19.255 19.000 -0.032 0.000 1.046 41 A HN 0.073 nan 8.150 nan 0.000 0.496 42 S N 2.262 117.956 115.700 -0.009 0.000 2.475 42 S HA 0.507 4.979 4.470 0.003 0.000 0.281 42 S C 0.907 175.504 174.600 -0.006 0.000 1.198 42 S CA -0.149 58.047 58.200 -0.007 0.000 1.063 42 S CB 1.482 64.681 63.200 -0.002 0.000 0.972 42 S HN 1.344 nan 8.310 nan 0.000 0.486 43 A N 2.214 125.027 122.820 -0.011 0.000 1.968 43 A HA 0.083 4.404 4.320 0.003 0.000 0.217 43 A C 1.112 178.688 177.584 -0.012 0.000 1.169 43 A CA 0.769 52.797 52.037 -0.015 0.000 0.638 43 A CB -0.788 18.201 19.000 -0.018 0.000 0.812 43 A HN 0.912 nan 8.150 nan 0.000 0.446 44 E N 0.893 121.089 120.200 -0.007 0.000 2.603 44 E HA -0.039 4.312 4.350 0.003 0.000 0.242 44 E C 0.364 176.966 176.600 0.004 0.000 1.083 44 E CA 0.649 57.046 56.400 -0.004 0.000 0.950 44 E CB -0.640 29.058 29.700 -0.002 0.000 0.952 44 E HN 0.354 nan 8.360 nan 0.000 0.498 45 N N 2.779 121.480 118.700 0.002 0.000 2.741 45 N HA -0.238 4.503 4.740 0.003 0.000 0.251 45 N C 0.432 175.965 175.510 0.037 0.000 1.112 45 N CA 0.809 53.867 53.050 0.013 0.000 0.750 45 N CB -1.209 37.286 38.487 0.013 0.000 1.119 45 N HN 0.536 nan 8.380 nan 0.000 0.561 46 L N -0.214 121.026 121.223 0.029 0.000 2.081 46 L HA -0.040 4.301 4.340 0.003 0.000 0.212 46 L C 1.994 178.936 176.870 0.120 0.000 1.080 46 L CA 2.628 57.500 54.840 0.053 0.000 0.754 46 L CB -0.677 41.385 42.059 0.004 0.000 0.893 46 L HN 0.371 nan 8.230 nan 0.000 0.433 47 A N -1.875 121.000 122.820 0.092 0.000 2.275 47 A HA 0.041 4.363 4.320 0.003 0.000 0.212 47 A C 0.646 178.372 177.584 0.236 0.000 1.201 47 A CA -0.017 52.115 52.037 0.158 0.000 0.843 47 A CB -0.650 18.374 19.000 0.040 0.000 0.873 47 A HN 0.423 nan 8.150 nan 0.000 0.492 48 D N -0.376 120.111 120.400 0.146 0.000 2.383 48 D HA 0.388 5.029 4.640 0.003 0.000 0.252 48 D C 1.307 177.581 176.300 -0.044 0.000 1.166 48 D CA 1.604 55.634 54.000 0.050 0.000 0.879 48 D CB 0.560 41.371 40.800 0.017 0.000 1.164 48 D HN 0.430 nan 8.370 nan 0.000 0.462 49 G N 3.002 111.746 108.800 -0.093 0.000 2.232 49 G HA2 -0.259 3.703 3.960 0.003 0.000 0.226 49 G HA3 -0.259 3.703 3.960 0.003 0.000 0.226 49 G C 0.009 174.731 174.900 -0.297 0.000 0.996 49 G CA -0.043 44.916 45.100 -0.237 0.000 0.626 49 G HN 0.512 nan 8.290 nan 0.000 0.509 50 Y N 1.843 122.131 120.300 -0.020 0.000 2.313 50 Y HA 0.448 5.000 4.550 0.003 0.000 0.332 50 Y C 1.275 177.156 175.900 -0.031 0.000 1.071 50 Y CA -0.382 57.702 58.100 -0.028 0.000 1.169 50 Y CB 1.140 39.575 38.460 -0.041 0.000 1.192 50 Y HN 0.005 nan 8.280 nan 0.000 0.487 51 D N 1.992 122.462 120.400 0.117 0.000 2.162 51 D HA 0.048 4.690 4.640 0.003 0.000 0.203 51 D C 0.421 176.738 176.300 0.029 0.000 0.967 51 D CA 0.897 54.925 54.000 0.047 0.000 0.840 51 D CB 0.329 41.139 40.800 0.017 0.000 0.972 51 D HN 0.527 nan 8.370 nan 0.000 0.482 52 A N 0.047 122.881 122.820 0.024 0.000 2.469 52 A HA 0.610 4.932 4.320 0.003 0.000 0.299 52 A C -1.099 176.440 177.584 -0.075 0.000 1.098 52 A CA -0.520 51.499 52.037 -0.029 0.000 0.737 52 A CB 2.263 21.218 19.000 -0.076 0.000 1.312 52 A HN -0.096 nan 8.150 nan 0.000 0.414 53 V N 1.876 121.707 119.914 -0.138 0.000 2.569 53 V HA 0.381 4.503 4.120 0.003 0.000 0.301 53 V C -0.749 175.120 176.094 -0.376 0.000 1.044 53 V CA -0.214 61.887 62.300 -0.333 0.000 0.874 53 V CB 1.333 32.881 31.823 -0.457 0.000 1.002 53 V HN 0.736 nan 8.190 nan 0.000 0.424 54 L N 4.997 126.047 121.223 -0.289 0.000 2.282 54 L HA 0.625 4.966 4.340 0.003 0.000 0.288 54 L C -0.942 175.928 176.870 -0.000 0.000 1.033 54 L CA -0.213 54.627 54.840 -0.000 0.000 0.807 54 L CB 1.199 43.384 42.059 0.210 0.000 1.209 54 L HN 0.455 nan 8.230 nan 0.000 0.423 55 F N 0.854 121.047 119.950 0.404 0.000 2.444 55 F HA 0.596 5.126 4.527 0.004 0.000 0.342 55 F C 0.845 176.416 175.800 -0.380 0.000 1.121 55 F CA -0.638 57.517 58.000 0.258 0.000 0.997 55 F CB 2.017 41.272 39.000 0.425 0.000 1.130 55 F HN 0.444 nan 8.300 nan 0.000 0.454 56 G N 1.465 109.967 108.800 -0.498 0.000 2.415 56 G HA2 0.541 4.503 3.960 0.003 0.000 0.327 56 G HA3 0.541 4.503 3.960 0.003 0.000 0.327 56 G C -1.891 172.574 174.900 -0.725 0.000 1.182 56 G CA -0.677 43.595 45.100 -1.380 0.000 0.924 56 G HN 0.891 nan 8.290 nan 0.000 0.470 57 C N 2.442 121.287 119.300 -0.757 0.000 3.094 57 C HA 0.650 5.111 4.460 0.003 0.000 0.414 57 C C 0.201 174.920 174.990 -0.451 0.000 0.993 57 C CA -0.533 58.093 59.018 -0.653 0.000 1.217 57 C CB 0.369 27.318 27.740 -1.318 0.000 1.603 57 C HN 1.168 nan 8.230 nan 0.000 0.564 58 S N 4.563 120.119 115.700 -0.241 0.000 2.617 58 S HA 0.779 5.251 4.470 0.003 0.000 0.269 58 S C 0.116 174.518 174.600 -0.330 0.000 1.292 58 S CA 0.122 58.153 58.200 -0.283 0.000 1.010 58 S CB 1.531 64.649 63.200 -0.137 0.000 0.944 58 S HN 1.989 nan 8.310 nan 0.000 0.536 59 A N 1.466 123.937 122.820 -0.581 0.000 2.312 59 A HA 0.752 5.074 4.320 0.003 0.000 0.326 59 A C -0.803 176.279 177.584 -0.836 0.000 1.172 59 A CA -0.925 50.809 52.037 -0.506 0.000 0.821 59 A CB 0.228 18.966 19.000 -0.436 0.000 1.166 59 A HN 0.946 nan 8.150 nan 0.000 0.493 60 W N 0.527 121.694 121.300 -0.222 0.000 4.204 60 W HA 0.632 5.293 4.660 0.002 0.000 0.468 60 W C 0.625 177.054 176.519 -0.149 0.000 1.772 60 W CA 0.261 57.488 57.345 -0.197 0.000 0.971 60 W CB -0.160 29.221 29.460 -0.132 0.000 2.196 60 W HN 1.623 nan 8.180 nan 0.000 0.632 61 G N 0.776 109.704 108.800 0.213 0.000 3.153 61 G HA2 -0.183 3.778 3.960 0.003 0.000 0.686 61 G HA3 -0.183 3.778 3.960 0.003 0.000 0.686 61 G C -0.319 174.646 174.900 0.109 0.000 0.995 61 G CA -0.133 45.031 45.100 0.106 0.000 0.783 61 G HN 0.443 nan 8.290 nan 0.000 0.551 62 M N 1.106 120.769 119.600 0.105 0.000 2.254 62 M HA 0.124 4.606 4.480 0.003 0.000 0.265 62 M C 1.922 178.288 176.300 0.111 0.000 1.066 62 M CA 2.708 58.078 55.300 0.117 0.000 1.123 62 M CB -0.096 32.557 32.600 0.087 0.000 1.388 62 M HN 0.775 nan 8.290 nan 0.000 0.425 63 E N -0.531 119.718 120.200 0.083 0.000 2.933 63 E HA 0.049 4.400 4.350 0.003 0.000 0.301 63 E C 0.211 176.859 176.600 0.080 0.000 0.836 63 E CA 0.027 56.473 56.400 0.077 0.000 1.213 63 E CB -0.314 29.417 29.700 0.052 0.000 2.349 63 E HN 0.373 nan 8.360 nan 0.000 0.558 64 D N 1.616 122.041 120.400 0.043 0.000 2.314 64 D HA -0.021 4.620 4.640 0.003 0.000 0.252 64 D C 0.242 176.526 176.300 -0.026 0.000 1.295 64 D CA -0.306 53.696 54.000 0.003 0.000 0.995 64 D CB 0.680 41.464 40.800 -0.026 0.000 1.125 64 D HN 0.053 nan 8.370 nan 0.000 0.537 65 L N -0.329 120.826 121.223 -0.113 0.000 2.290 65 L HA 0.286 4.627 4.340 0.003 0.000 0.284 65 L C -0.637 176.179 176.870 -0.089 0.000 1.078 65 L CA -0.064 54.698 54.840 -0.130 0.000 0.815 65 L CB 0.210 42.127 42.059 -0.237 0.000 1.162 65 L HN 0.424 nan 8.230 nan 0.000 0.435 66 E N 5.683 125.856 120.200 -0.045 0.000 2.199 66 E HA 0.390 4.741 4.350 0.003 0.000 0.265 66 E C -0.635 175.974 176.600 0.015 0.000 0.882 66 E CA -0.680 55.715 56.400 -0.009 0.000 0.759 66 E CB 2.426 32.149 29.700 0.038 0.000 1.148 66 E HN 0.668 nan 8.360 nan 0.000 0.412 67 M N 1.784 121.365 119.600 -0.032 0.000 2.240 67 M HA 0.061 4.543 4.480 0.003 0.000 0.333 67 M C 0.517 176.875 176.300 0.096 0.000 1.110 67 M CA -0.225 55.059 55.300 -0.028 0.000 1.173 67 M CB 0.534 33.062 32.600 -0.120 0.000 1.458 67 M HN 0.359 nan 8.290 nan 0.000 0.458 68 Q N 2.049 121.951 119.800 0.170 0.000 2.286 68 Q HA -0.104 4.237 4.340 0.003 0.000 0.290 68 Q C -0.188 175.852 176.000 0.066 0.000 1.049 68 Q CA 0.787 56.674 55.803 0.141 0.000 0.923 68 Q CB 0.652 29.518 28.738 0.215 0.000 1.183 68 Q HN 0.737 nan 8.270 nan 0.000 0.383 69 D N 2.325 122.711 120.400 -0.023 0.000 2.269 69 D HA -0.123 4.519 4.640 0.003 0.000 0.208 69 D C 0.467 176.772 176.300 0.009 0.000 0.963 69 D CA 0.947 54.935 54.000 -0.019 0.000 0.864 69 D CB 0.516 41.274 40.800 -0.071 0.000 0.936 69 D HN 0.517 nan 8.370 nan 0.000 0.505 70 D N -0.577 119.840 120.400 0.028 0.000 2.162 70 D HA -0.127 4.515 4.640 0.003 0.000 0.203 70 D C 1.580 177.918 176.300 0.062 0.000 0.967 70 D CA 0.443 54.459 54.000 0.026 0.000 0.840 70 D CB -0.294 40.514 40.800 0.015 0.000 0.972 70 D HN 0.284 nan 8.370 nan 0.000 0.482 71 F N 1.289 121.223 119.950 -0.028 0.000 2.128 71 F HA -0.115 4.413 4.527 0.002 0.000 0.295 71 F C 2.143 177.941 175.800 -0.003 0.000 1.100 71 F CA 0.545 58.535 58.000 -0.016 0.000 1.260 71 F CB -0.223 38.743 39.000 -0.055 0.000 1.009 71 F HN -0.154 nan 8.300 nan 0.000 0.476 72 L N 0.045 121.354 121.223 0.143 0.000 2.051 72 L HA -0.261 4.080 4.340 0.003 0.000 0.214 72 L C 2.384 179.271 176.870 0.028 0.000 1.076 72 L CA 2.136 57.024 54.840 0.081 0.000 0.758 72 L CB -1.254 40.836 42.059 0.051 0.000 0.890 72 L HN 0.109 nan 8.230 nan 0.000 0.433 73 S N -0.918 114.778 115.700 -0.007 0.000 2.399 73 S HA -0.145 4.326 4.470 0.003 0.000 0.231 73 S C 1.772 176.343 174.600 -0.048 0.000 1.022 73 S CA 1.407 59.593 58.200 -0.024 0.000 0.983 73 S CB -0.390 62.794 63.200 -0.026 0.000 0.803 73 S HN 0.462 nan 8.310 nan 0.000 0.480 74 L N 0.157 121.320 121.223 -0.100 0.000 2.209 74 L HA 0.229 4.570 4.340 0.003 0.000 0.207 74 L C 1.784 178.604 176.870 -0.082 0.000 1.094 74 L CA 1.154 55.925 54.840 -0.115 0.000 0.790 74 L CB -0.450 41.486 42.059 -0.204 0.000 0.932 74 L HN 0.212 nan 8.230 nan 0.000 0.447 75 F N 0.903 120.606 119.950 -0.412 0.000 2.134 75 F HA -0.208 4.320 4.527 0.002 0.000 0.299 75 F C 2.500 178.110 175.800 -0.317 0.000 1.097 75 F CA 1.928 59.578 58.000 -0.583 0.000 1.264 75 F CB -0.308 38.388 39.000 -0.506 0.000 1.001 75 F HN 0.321 nan 8.300 nan 0.000 0.479 76 E N -0.153 119.969 120.200 -0.130 0.000 2.171 76 E HA -0.231 4.121 4.350 0.003 0.000 0.197 76 E C 1.212 177.740 176.600 -0.121 0.000 0.997 76 E CA 1.570 57.888 56.400 -0.136 0.000 0.810 76 E CB -0.078 29.590 29.700 -0.055 0.000 0.738 76 E HN 0.353 nan 8.360 nan 0.000 0.467 77 E N -0.454 119.711 120.200 -0.058 0.000 2.465 77 E HA -0.007 4.345 4.350 0.003 0.000 0.195 77 E C 0.864 177.490 176.600 0.042 0.000 1.028 77 E CA -0.194 56.197 56.400 -0.015 0.000 0.899 77 E CB -0.039 29.654 29.700 -0.012 0.000 1.032 77 E HN 0.291 nan 8.360 nan 0.000 0.468 78 F N 2.401 122.195 119.950 -0.260 0.000 2.236 78 F HA -0.188 4.341 4.527 0.003 0.000 0.302 78 F C 1.598 177.306 175.800 -0.152 0.000 1.073 78 F CA 1.080 58.933 58.000 -0.246 0.000 1.336 78 F CB -0.087 38.669 39.000 -0.406 0.000 1.040 78 F HN 0.082 nan 8.300 nan 0.000 0.507 79 D N -0.465 119.948 120.400 0.022 0.000 2.218 79 D HA -0.156 4.485 4.640 0.003 0.000 0.204 79 D C 1.865 178.153 176.300 -0.020 0.000 0.976 79 D CA 0.928 54.921 54.000 -0.012 0.000 0.853 79 D CB -0.250 40.533 40.800 -0.027 0.000 0.939 79 D HN 0.396 nan 8.370 nan 0.000 0.481 80 R N -0.055 120.431 120.500 -0.024 0.000 2.334 80 R HA 0.258 4.599 4.340 0.003 0.000 0.216 80 R C 2.238 178.518 176.300 -0.033 0.000 0.905 80 R CA -0.172 55.914 56.100 -0.024 0.000 1.064 80 R CB 0.480 30.769 30.300 -0.019 0.000 1.046 80 R HN 0.176 nan 8.270 nan 0.000 0.508 81 I N 0.308 120.840 120.570 -0.062 0.000 2.286 81 I HA -0.058 4.114 4.170 0.003 0.000 0.245 81 I C 1.074 177.162 176.117 -0.048 0.000 1.104 81 I CA 1.398 62.648 61.300 -0.083 0.000 1.397 81 I CB -0.078 37.801 38.000 -0.201 0.000 1.072 81 I HN 0.421 nan 8.210 nan 0.000 0.417 82 G N 0.852 109.625 108.800 -0.045 0.000 2.309 82 G HA2 -0.176 3.785 3.960 0.003 0.000 0.183 82 G HA3 -0.176 3.785 3.960 0.003 0.000 0.183 82 G C 0.396 175.292 174.900 -0.008 0.000 1.063 82 G CA -0.355 44.736 45.100 -0.016 0.000 0.768 82 G HN 0.260 nan 8.290 nan 0.000 0.490 83 L N -0.004 121.207 121.223 -0.020 0.000 2.599 83 L HA 0.375 4.717 4.340 0.003 0.000 0.230 83 L C 1.983 178.869 176.870 0.027 0.000 1.141 83 L CA 0.589 55.432 54.840 0.005 0.000 0.877 83 L CB 0.017 42.075 42.059 -0.003 0.000 1.009 83 L HN 0.579 nan 8.230 nan 0.000 0.447 84 A N 0.302 123.133 122.820 0.020 0.000 2.492 84 A HA 0.411 4.733 4.320 0.003 0.000 0.254 84 A C 1.438 179.037 177.584 0.024 0.000 1.091 84 A CA 0.625 52.677 52.037 0.024 0.000 0.768 84 A CB -0.210 18.799 19.000 0.016 0.000 1.028 84 A HN 0.541 nan 8.150 nan 0.000 0.498 85 G N 2.316 111.133 108.800 0.028 0.000 2.179 85 G HA2 -0.245 3.716 3.960 0.003 0.000 0.260 85 G HA3 -0.245 3.716 3.960 0.003 0.000 0.260 85 G C 0.405 175.322 174.900 0.029 0.000 0.977 85 G CA 0.689 45.805 45.100 0.026 0.000 0.641 85 G HN 0.915 nan 8.290 nan 0.000 0.533 86 R N 0.165 120.686 120.500 0.036 0.000 2.643 86 R HA 0.565 4.906 4.340 0.003 0.000 0.272 86 R C 0.185 176.511 176.300 0.043 0.000 0.995 86 R CA -0.767 55.356 56.100 0.037 0.000 1.032 86 R CB 1.035 31.359 30.300 0.040 0.000 1.126 86 R HN 0.162 nan 8.270 nan 0.000 0.505 87 K N 1.006 121.425 120.400 0.032 0.000 2.218 87 K HA 0.405 4.726 4.320 0.003 0.000 0.276 87 K C -0.613 176.013 176.600 0.043 0.000 1.022 87 K CA -0.400 55.907 56.287 0.032 0.000 0.946 87 K CB 1.321 33.823 32.500 0.004 0.000 1.000 87 K HN 0.149 nan 8.250 nan 0.000 0.468 88 V N 0.599 120.561 119.914 0.080 0.000 3.147 88 V HA 0.757 4.879 4.120 0.003 0.000 0.306 88 V C -1.244 174.955 176.094 0.175 0.000 1.209 88 V CA -0.860 61.519 62.300 0.132 0.000 1.023 88 V CB 2.076 34.047 31.823 0.247 0.000 1.059 88 V HN 0.975 nan 8.190 nan 0.000 0.435 89 A N 1.760 124.727 122.820 0.246 0.000 2.612 89 A HA 1.029 5.351 4.320 0.003 0.000 0.293 89 A C -0.971 176.901 177.584 0.480 0.000 1.075 89 A CA -0.064 52.191 52.037 0.363 0.000 0.680 89 A CB 1.871 21.098 19.000 0.377 0.000 1.279 89 A HN 1.851 nan 8.150 nan 0.000 0.411 90 A N 0.228 123.311 122.820 0.437 0.000 2.380 90 A HA 1.007 5.329 4.320 0.003 0.000 0.315 90 A C -0.779 176.886 177.584 0.136 0.000 1.101 90 A CA -0.437 51.779 52.037 0.298 0.000 0.771 90 A CB 0.773 19.865 19.000 0.152 0.000 1.287 90 A HN 2.014 nan 8.150 nan 0.000 0.436 91 F N -1.568 118.281 119.950 -0.168 0.000 2.662 91 F HA 0.941 5.470 4.527 0.003 0.000 0.312 91 F C -0.390 175.253 175.800 -0.261 0.000 1.113 91 F CA -0.886 56.900 58.000 -0.357 0.000 0.951 91 F CB 1.311 40.030 39.000 -0.468 0.000 1.344 91 F HN 1.242 nan 8.300 nan 0.000 0.462 92 A N 0.745 123.427 122.820 -0.229 0.000 2.597 92 A HA 0.672 4.993 4.320 0.003 0.000 0.292 92 A C -1.564 175.882 177.584 -0.229 0.000 1.057 92 A CA -0.370 51.475 52.037 -0.320 0.000 0.674 92 A CB 1.142 19.893 19.000 -0.414 0.000 1.278 92 A HN 1.264 nan 8.150 nan 0.000 0.416 93 S N -0.428 115.139 115.700 -0.221 0.000 2.525 93 S HA 0.828 5.299 4.470 0.003 0.000 0.290 93 S C 0.290 174.696 174.600 -0.323 0.000 1.152 93 S CA 0.455 58.534 58.200 -0.201 0.000 1.072 93 S CB 1.130 64.263 63.200 -0.112 0.000 1.027 93 S HN 2.148 nan 8.310 nan 0.000 0.500 94 G N 1.678 110.287 108.800 -0.319 0.000 2.782 94 G HA2 0.501 4.463 3.960 0.003 0.000 0.304 94 G HA3 0.501 4.463 3.960 0.003 0.000 0.304 94 G C -2.077 172.779 174.900 -0.073 0.000 1.315 94 G CA -0.484 44.384 45.100 -0.386 0.000 0.791 94 G HN 0.583 nan 8.290 nan 0.000 0.519 95 D N -0.509 119.943 120.400 0.086 0.000 2.476 95 D HA 0.288 4.930 4.640 0.003 0.000 0.251 95 D C 1.245 177.841 176.300 0.493 0.000 1.291 95 D CA -0.466 53.722 54.000 0.313 0.000 0.939 95 D CB 1.767 42.760 40.800 0.321 0.000 1.221 95 D HN 0.206 nan 8.370 nan 0.000 0.567 96 Q N 1.722 121.726 119.800 0.340 0.000 2.217 96 Q HA -0.215 4.127 4.340 0.003 0.000 0.209 96 Q C 0.722 176.733 176.000 0.018 0.000 0.988 96 Q CA 1.340 57.103 55.803 -0.067 0.000 0.878 96 Q CB 0.189 28.753 28.738 -0.290 0.000 0.909 96 Q HN 0.662 nan 8.270 nan 0.000 0.424 97 E N -0.693 119.530 120.200 0.038 0.000 2.510 97 E HA -0.104 4.248 4.350 0.003 0.000 0.202 97 E C -0.323 176.177 176.600 -0.167 0.000 1.072 97 E CA 0.220 56.571 56.400 -0.082 0.000 0.883 97 E CB 0.047 29.668 29.700 -0.132 0.000 0.818 97 E HN 0.283 nan 8.360 nan 0.000 0.548 98 Y N -0.035 120.274 120.300 0.015 0.000 2.488 98 Y HA 0.101 4.652 4.550 0.002 0.000 0.325 98 Y C 1.517 177.416 175.900 -0.002 0.000 1.204 98 Y CA -0.512 57.596 58.100 0.013 0.000 1.229 98 Y CB 0.989 39.462 38.460 0.022 0.000 1.274 98 Y HN -0.187 nan 8.280 nan 0.000 0.493 99 E N -0.028 120.252 120.200 0.135 0.000 2.047 99 E HA -0.144 4.207 4.350 0.003 0.000 0.191 99 E C -0.223 176.288 176.600 -0.148 0.000 0.987 99 E CA 0.786 57.146 56.400 -0.067 0.000 0.799 99 E CB 0.063 29.667 29.700 -0.160 0.000 0.752 99 E HN 0.527 nan 8.360 nan 0.000 0.449 100 H N 0.033 119.168 119.070 0.109 0.000 2.741 100 H HA 0.055 4.613 4.556 0.002 0.000 0.261 100 H C -0.910 174.458 175.328 0.068 0.000 1.365 100 H CA -0.492 55.594 56.048 0.063 0.000 1.266 100 H CB -0.469 29.293 29.762 0.000 0.000 1.485 100 H HN 0.087 nan 8.280 nan 0.000 0.529 101 F N 2.281 122.248 119.950 0.028 0.000 2.571 101 F HA 0.001 4.530 4.527 0.002 0.000 0.384 101 F C 0.726 176.491 175.800 -0.058 0.000 1.058 101 F CA -0.443 57.545 58.000 -0.020 0.000 1.200 101 F CB 0.072 39.059 39.000 -0.022 0.000 1.077 101 F HN 0.640 nan 8.300 nan 0.000 0.558 102 C N 4.910 123.808 119.300 -0.670 0.000 3.744 102 C HA -0.199 4.263 4.460 0.003 0.000 0.290 102 C C 2.058 176.854 174.990 -0.323 0.000 1.385 102 C CA 0.584 59.251 59.018 -0.584 0.000 2.099 102 C CB -2.519 24.791 27.740 -0.715 0.000 1.359 102 C HN 1.176 nan 8.230 nan 0.000 0.629 103 G N 0.083 108.745 108.800 -0.231 0.000 2.470 103 G HA2 0.067 4.028 3.960 0.003 0.000 0.220 103 G HA3 0.067 4.028 3.960 0.003 0.000 0.220 103 G C 1.521 176.288 174.900 -0.221 0.000 1.121 103 G CA 0.849 45.853 45.100 -0.161 0.000 0.766 103 G HN 1.093 nan 8.290 nan 0.000 0.553 104 A N 0.013 122.653 122.820 -0.300 0.000 2.015 104 A HA 0.171 4.493 4.320 0.003 0.000 0.219 104 A C 2.525 179.911 177.584 -0.330 0.000 1.163 104 A CA 1.423 53.240 52.037 -0.366 0.000 0.646 104 A CB -0.282 18.442 19.000 -0.459 0.000 0.806 104 A HN 0.230 nan 8.150 nan 0.000 0.448 105 V N 1.089 120.843 119.914 -0.267 0.000 2.307 105 V HA -0.127 3.994 4.120 0.003 0.000 0.245 105 V C -0.146 175.899 176.094 -0.082 0.000 1.045 105 V CA 2.387 64.579 62.300 -0.179 0.000 1.024 105 V CB -1.216 30.505 31.823 -0.170 0.000 0.651 105 V HN 0.458 nan 8.190 nan 0.000 0.449 106 P HA -0.078 nan 4.420 nan 0.000 0.221 106 P C 1.541 178.833 177.300 -0.013 0.000 1.150 106 P CA 1.843 64.934 63.100 -0.015 0.000 0.800 106 P CB 0.019 31.715 31.700 -0.008 0.000 0.787 107 A N 0.336 123.113 122.820 -0.071 0.000 1.873 107 A HA -0.133 4.189 4.320 0.003 0.000 0.215 107 A C 2.356 179.951 177.584 0.018 0.000 1.186 107 A CA 1.257 53.256 52.037 -0.063 0.000 0.616 107 A CB -1.539 17.346 19.000 -0.192 0.000 0.823 107 A HN 0.087 nan 8.150 nan 0.000 0.442 108 I N -0.363 120.177 120.570 -0.049 0.000 2.179 108 I HA -0.280 3.891 4.170 0.003 0.000 0.242 108 I C 2.493 178.738 176.117 0.213 0.000 1.088 108 I CA 1.717 63.080 61.300 0.104 0.000 1.357 108 I CB -0.468 37.565 38.000 0.055 0.000 1.051 108 I HN 0.433 nan 8.210 nan 0.000 0.409 109 E N 0.404 120.698 120.200 0.156 0.000 2.160 109 E HA -0.262 4.090 4.350 0.003 0.000 0.195 109 E C 2.043 178.735 176.600 0.153 0.000 0.991 109 E CA 1.294 57.797 56.400 0.172 0.000 0.810 109 E CB -0.050 29.726 29.700 0.127 0.000 0.742 109 E HN 0.543 nan 8.360 nan 0.000 0.466 110 E N 0.060 120.334 120.200 0.124 0.000 2.122 110 E HA -0.113 4.238 4.350 0.003 0.000 0.190 110 E C 2.090 178.754 176.600 0.107 0.000 0.977 110 E CA 0.336 56.797 56.400 0.100 0.000 0.820 110 E CB 0.097 29.840 29.700 0.072 0.000 0.770 110 E HN -0.063 nan 8.360 nan 0.000 0.462 111 R N 1.142 121.722 120.500 0.134 0.000 2.115 111 R HA -0.055 4.287 4.340 0.003 0.000 0.230 111 R C 1.888 178.282 176.300 0.158 0.000 1.111 111 R CA 1.452 57.596 56.100 0.072 0.000 0.976 111 R CB -0.399 29.845 30.300 -0.094 0.000 0.870 111 R HN 0.129 nan 8.270 nan 0.000 0.445 112 A N 0.496 123.466 122.820 0.249 0.000 1.898 112 A HA -0.106 4.216 4.320 0.003 0.000 0.216 112 A C 1.884 179.570 177.584 0.171 0.000 1.181 112 A CA 1.487 53.690 52.037 0.277 0.000 0.620 112 A CB -0.297 18.911 19.000 0.347 0.000 0.819 112 A HN 0.358 nan 8.150 nan 0.000 0.442 113 K N -0.120 120.363 120.400 0.138 0.000 2.057 113 K HA -0.111 4.211 4.320 0.003 0.000 0.206 113 K C 1.786 178.431 176.600 0.074 0.000 1.050 113 K CA 1.455 57.801 56.287 0.098 0.000 0.935 113 K CB -0.179 32.373 32.500 0.087 0.000 0.715 113 K HN 0.594 nan 8.250 nan 0.000 0.439 114 E N 0.759 121.000 120.200 0.068 0.000 2.265 114 E HA -0.131 4.221 4.350 0.003 0.000 0.196 114 E C 1.458 178.082 176.600 0.041 0.000 0.996 114 E CA 0.698 57.125 56.400 0.044 0.000 0.832 114 E CB 0.023 29.741 29.700 0.030 0.000 0.756 114 E HN 0.256 nan 8.360 nan 0.000 0.491 115 L N -0.629 120.629 121.223 0.059 0.000 2.607 115 L HA 0.200 4.541 4.340 0.003 0.000 0.228 115 L C 1.122 178.019 176.870 0.045 0.000 1.123 115 L CA 0.229 55.098 54.840 0.049 0.000 0.890 115 L CB 0.481 42.581 42.059 0.069 0.000 1.103 115 L HN 0.290 nan 8.230 nan 0.000 0.468 116 G N -0.092 108.738 108.800 0.051 0.000 2.148 116 G HA2 -0.194 3.768 3.960 0.003 0.000 0.203 116 G HA3 -0.194 3.768 3.960 0.003 0.000 0.203 116 G C 0.265 175.197 174.900 0.053 0.000 0.993 116 G CA -0.078 45.048 45.100 0.044 0.000 0.661 116 G HN 0.423 nan 8.290 nan 0.000 0.518 117 A N -0.181 122.683 122.820 0.074 0.000 2.286 117 A HA 0.820 5.141 4.320 0.003 0.000 0.286 117 A C 0.462 178.096 177.584 0.084 0.000 1.097 117 A CA 0.629 52.718 52.037 0.086 0.000 0.821 117 A CB 0.801 19.876 19.000 0.125 0.000 1.076 117 A HN 0.690 nan 8.150 nan 0.000 0.490 118 T N 2.740 117.340 114.554 0.077 0.000 2.771 118 T HA 0.397 4.748 4.350 0.003 0.000 0.281 118 T C -0.015 174.735 174.700 0.084 0.000 0.982 118 T CA -0.221 61.921 62.100 0.069 0.000 0.978 118 T CB 0.465 69.362 68.868 0.049 0.000 0.930 118 T HN 0.379 nan 8.240 nan 0.000 0.447 119 I N 4.583 125.208 120.570 0.092 0.000 2.421 119 I HA 0.159 4.331 4.170 0.003 0.000 0.291 119 I C 1.542 177.707 176.117 0.081 0.000 1.089 119 I CA -0.201 61.164 61.300 0.109 0.000 1.354 119 I CB 0.126 38.199 38.000 0.120 0.000 1.413 119 I HN 0.756 nan 8.210 nan 0.000 0.513 120 I N 4.713 125.325 120.570 0.070 0.000 2.202 120 I HA -0.119 4.052 4.170 0.003 0.000 0.242 120 I C 1.115 177.243 176.117 0.019 0.000 1.091 120 I CA 0.963 62.276 61.300 0.021 0.000 1.368 120 I CB 0.327 38.311 38.000 -0.026 0.000 1.058 120 I HN 0.713 nan 8.210 nan 0.000 0.410 121 A N -0.059 122.799 122.820 0.063 0.000 2.594 121 A HA 0.446 4.767 4.320 0.003 0.000 0.291 121 A C -0.758 176.958 177.584 0.219 0.000 1.105 121 A CA -0.631 51.461 52.037 0.092 0.000 0.694 121 A CB 0.934 19.912 19.000 -0.035 0.000 1.291 121 A HN 0.108 nan 8.150 nan 0.000 0.410 122 E N 0.783 121.110 120.200 0.213 0.000 2.344 122 E HA 0.346 4.697 4.350 0.003 0.000 0.270 122 E C 0.750 177.504 176.600 0.257 0.000 1.021 122 E CA 0.167 56.687 56.400 0.199 0.000 0.887 122 E CB 0.764 30.547 29.700 0.139 0.000 0.997 122 E HN 0.840 nan 8.360 nan 0.000 0.429 123 G N 2.847 111.744 108.800 0.163 0.000 2.224 123 G HA2 -0.011 3.950 3.960 0.003 0.000 0.239 123 G HA3 -0.011 3.950 3.960 0.003 0.000 0.239 123 G C -0.174 174.666 174.900 -0.100 0.000 1.240 123 G CA -0.357 44.771 45.100 0.046 0.000 0.896 123 G HN 0.329 nan 8.290 nan 0.000 0.496 124 L N 1.876 122.830 121.223 -0.447 0.000 2.360 124 L HA 0.428 4.770 4.340 0.003 0.000 0.276 124 L C 0.207 176.942 176.870 -0.225 0.000 1.121 124 L CA 0.051 54.634 54.840 -0.428 0.000 0.845 124 L CB 0.341 41.888 42.059 -0.853 0.000 1.143 124 L HN 0.481 nan 8.230 nan 0.000 0.452 125 K N 7.840 128.177 120.400 -0.104 0.000 2.502 125 K HA 0.655 4.977 4.320 0.003 0.000 0.254 125 K C -0.881 175.755 176.600 0.060 0.000 0.947 125 K CA -0.434 55.787 56.287 -0.110 0.000 0.834 125 K CB 1.633 34.130 32.500 -0.004 0.000 1.112 125 K HN 0.795 nan 8.250 nan 0.000 0.427 126 M N -0.662 118.923 119.600 -0.026 0.000 2.813 126 M HA 0.494 4.976 4.480 0.003 0.000 0.270 126 M C -1.410 174.953 176.300 0.104 0.000 1.267 126 M CA -1.066 54.314 55.300 0.134 0.000 0.822 126 M CB 1.928 34.562 32.600 0.056 0.000 1.671 126 M HN 0.179 nan 8.290 nan 0.000 0.468 127 E N 0.403 120.691 120.200 0.146 0.000 2.202 127 E HA 0.694 5.045 4.350 0.003 0.000 0.272 127 E C 0.083 176.707 176.600 0.039 0.000 0.951 127 E CA -0.145 56.316 56.400 0.102 0.000 0.813 127 E CB 1.946 31.727 29.700 0.134 0.000 1.151 127 E HN 1.027 nan 8.360 nan 0.000 0.398 128 G N 2.664 111.473 108.800 0.016 0.000 2.598 128 G HA2 -0.255 3.707 3.960 0.003 0.000 0.244 128 G HA3 -0.255 3.707 3.960 0.003 0.000 0.244 128 G C -0.457 174.444 174.900 0.001 0.000 1.302 128 G CA 0.057 45.164 45.100 0.010 0.000 0.903 128 G HN 0.696 nan 8.290 nan 0.000 0.575 129 D N -0.401 120.001 120.400 0.004 0.000 2.478 129 D HA 0.663 5.305 4.640 0.003 0.000 0.269 129 D C 1.663 177.960 176.300 -0.005 0.000 1.232 129 D CA 0.652 54.650 54.000 -0.003 0.000 1.059 129 D CB 0.158 40.956 40.800 -0.002 0.000 1.104 129 D HN 1.191 nan 8.370 nan 0.000 0.566 130 A N -0.382 122.430 122.820 -0.013 0.000 1.972 130 A HA -0.131 4.191 4.320 0.003 0.000 0.219 130 A C 2.061 179.640 177.584 -0.008 0.000 1.169 130 A CA 1.498 53.525 52.037 -0.016 0.000 0.635 130 A CB -0.998 17.984 19.000 -0.030 0.000 0.810 130 A HN 0.437 nan 8.150 nan 0.000 0.446 131 S N -0.010 115.687 115.700 -0.005 0.000 2.474 131 S HA -0.094 4.377 4.470 0.003 0.000 0.235 131 S C 1.753 176.355 174.600 0.003 0.000 0.997 131 S CA 0.753 58.952 58.200 -0.001 0.000 0.949 131 S CB -0.409 62.790 63.200 -0.000 0.000 0.766 131 S HN 0.759 nan 8.310 nan 0.000 0.517 132 N N 0.956 119.659 118.700 0.005 0.000 2.446 132 N HA -0.074 4.667 4.740 0.003 0.000 0.179 132 N C -0.428 175.090 175.510 0.012 0.000 1.054 132 N CA 0.856 53.912 53.050 0.010 0.000 0.905 132 N CB 0.318 38.813 38.487 0.014 0.000 0.973 132 N HN 0.143 nan 8.380 nan 0.000 0.448 133 D N -0.615 119.792 120.400 0.011 0.000 3.449 133 D HA 0.158 4.800 4.640 0.003 0.000 0.262 133 D C -1.982 174.326 176.300 0.013 0.000 1.343 133 D CA -0.996 53.013 54.000 0.015 0.000 0.787 133 D CB 0.769 41.583 40.800 0.024 0.000 1.412 133 D HN 0.054 nan 8.370 nan 0.000 0.652 134 P HA -0.175 nan 4.420 nan 0.000 0.216 134 P C 1.199 178.507 177.300 0.014 0.000 1.150 134 P CA 1.092 64.197 63.100 0.007 0.000 0.843 134 P CB 0.527 32.230 31.700 0.005 0.000 0.787 135 E N 0.907 121.117 120.200 0.017 0.000 2.033 135 E HA -0.208 4.144 4.350 0.003 0.000 0.199 135 E C 2.271 178.893 176.600 0.036 0.000 1.011 135 E CA 1.728 58.142 56.400 0.023 0.000 0.815 135 E CB -1.475 28.237 29.700 0.021 0.000 0.755 135 E HN 0.217 nan 8.360 nan 0.000 0.451 136 A N 1.753 124.596 122.820 0.038 0.000 1.892 136 A HA -0.177 4.144 4.320 0.003 0.000 0.218 136 A C 2.744 180.370 177.584 0.071 0.000 1.188 136 A CA 2.184 54.253 52.037 0.052 0.000 0.631 136 A CB -0.946 18.078 19.000 0.040 0.000 0.822 136 A HN 0.144 nan 8.150 nan 0.000 0.447 137 V N -0.173 119.768 119.914 0.044 0.000 2.261 137 V HA -0.257 3.864 4.120 0.003 0.000 0.246 137 V C 3.061 179.202 176.094 0.078 0.000 1.047 137 V CA 2.073 64.402 62.300 0.049 0.000 1.015 137 V CB -1.531 30.292 31.823 0.001 0.000 0.642 137 V HN 0.632 nan 8.190 nan 0.000 0.446 138 A N -0.328 122.518 122.820 0.043 0.000 1.908 138 A HA -0.278 4.043 4.320 0.003 0.000 0.218 138 A C 2.582 180.189 177.584 0.039 0.000 1.181 138 A CA 2.512 54.567 52.037 0.029 0.000 0.627 138 A CB -0.891 18.119 19.000 0.017 0.000 0.818 138 A HN 0.512 nan 8.150 nan 0.000 0.445 139 S N -1.726 114.011 115.700 0.063 0.000 2.383 139 S HA -0.146 4.325 4.470 0.003 0.000 0.227 139 S C 1.759 176.412 174.600 0.088 0.000 1.026 139 S CA 1.526 59.765 58.200 0.065 0.000 0.981 139 S CB -0.510 62.735 63.200 0.074 0.000 0.818 139 S HN 0.601 nan 8.310 nan 0.000 0.472 140 F N 2.314 122.253 119.950 -0.019 0.000 2.186 140 F HA 0.158 4.686 4.527 0.002 0.000 0.299 140 F C 2.209 177.985 175.800 -0.041 0.000 1.090 140 F CA 1.054 59.040 58.000 -0.022 0.000 1.307 140 F CB -0.806 38.177 39.000 -0.027 0.000 1.019 140 F HN 0.266 nan 8.300 nan 0.000 0.489 141 A N -0.101 122.653 122.820 -0.110 0.000 1.969 141 A HA -0.134 4.188 4.320 0.003 0.000 0.218 141 A C 2.199 179.677 177.584 -0.176 0.000 1.169 141 A CA 1.514 53.429 52.037 -0.204 0.000 0.635 141 A CB -0.763 18.189 19.000 -0.082 0.000 0.810 141 A HN 0.513 nan 8.150 nan 0.000 0.445 142 E N 0.036 120.176 120.200 -0.100 0.000 2.031 142 E HA -0.220 4.132 4.350 0.003 0.000 0.193 142 E C 1.553 178.091 176.600 -0.103 0.000 0.994 142 E CA 1.431 57.788 56.400 -0.071 0.000 0.800 142 E CB -0.220 29.462 29.700 -0.029 0.000 0.752 142 E HN 0.546 nan 8.360 nan 0.000 0.447 143 D N 0.185 120.510 120.400 -0.125 0.000 2.116 143 D HA -0.169 4.472 4.640 0.003 0.000 0.193 143 D C 2.065 178.248 176.300 -0.196 0.000 0.998 143 D CA 0.977 54.897 54.000 -0.133 0.000 0.836 143 D CB -0.530 40.201 40.800 -0.115 0.000 0.951 143 D HN 0.022 nan 8.370 nan 0.000 0.449 144 V N 0.940 120.647 119.914 -0.345 0.000 2.220 144 V HA -0.252 3.869 4.120 0.003 0.000 0.246 144 V C 2.713 178.679 176.094 -0.213 0.000 1.049 144 V CA 1.368 63.467 62.300 -0.335 0.000 1.003 144 V CB -0.685 30.856 31.823 -0.471 0.000 0.634 144 V HN 0.229 nan 8.190 nan 0.000 0.444 145 L N -0.189 120.926 121.223 -0.179 0.000 2.051 145 L HA -0.250 4.091 4.340 0.003 0.000 0.214 145 L C 2.660 179.496 176.870 -0.057 0.000 1.076 145 L CA 1.600 56.379 54.840 -0.102 0.000 0.758 145 L CB -0.612 41.429 42.059 -0.031 0.000 0.890 145 L HN 0.330 nan 8.230 nan 0.000 0.433 146 K N -0.420 119.946 120.400 -0.057 0.000 2.283 146 K HA -0.095 4.227 4.320 0.003 0.000 0.202 146 K C 1.821 178.402 176.600 -0.032 0.000 1.048 146 K CA 0.846 57.115 56.287 -0.030 0.000 0.948 146 K CB -0.210 32.274 32.500 -0.028 0.000 0.742 146 K HN 0.392 nan 8.250 nan 0.000 0.458 147 Q N 0.146 119.912 119.800 -0.057 0.000 2.360 147 Q HA 0.208 4.549 4.340 0.003 0.000 0.202 147 Q C 0.987 176.956 176.000 -0.050 0.000 0.915 147 Q CA 0.052 55.827 55.803 -0.047 0.000 0.943 147 Q CB 0.254 28.960 28.738 -0.053 0.000 1.064 147 Q HN 0.274 nan 8.270 nan 0.000 0.511 148 L N 0.000 121.182 121.223 -0.068 0.000 2.949 148 L HA 0.000 4.342 4.340 0.003 0.000 0.249 148 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 148 L CB 0.000 41.922 42.059 -0.229 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502