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 1txo_1_A DATA FIRST_RESID 6 DATA SEQUENCE LVLRYAARSD RGLVRANNED SVYAGARLLA LADGXGGHAA GEVASQLVIA DATA SEQUENCE ALAHLDDDEP GGDLLAKLDA AVRAGNSAIA AQVEXEPDLE GXGTTLTAIL DATA SEQUENCE FAGNRLGLVH IGDSRGYLLR DGELTQITKD DTFVQTLVDE GRITPEEAHS DATA SEQUENCE HPQRSLIXRA LTGHEVEPTL TXREARAGDR YLLCSDGLSD PVSDETILEA DATA SEQUENCE LQIPEVAESA HRLIELALRG GGPDNVTVVV ADLEH 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.849 176.870 -0.034 0.000 1.165 6 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 6 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 7 V N -0.165 119.711 119.914 -0.062 0.000 3.074 7 V HA 0.686 4.813 4.120 0.012 0.000 0.314 7 V C -0.984 175.039 176.094 -0.118 0.000 1.117 7 V CA -0.866 61.395 62.300 -0.065 0.000 1.014 7 V CB 2.410 34.217 31.823 -0.027 0.000 1.057 7 V HN 0.619 nan 8.190 nan 0.000 0.438 8 L N 2.567 123.727 121.223 -0.105 0.000 2.296 8 L HA 0.634 4.981 4.340 0.012 0.000 0.286 8 L C 0.083 176.947 176.870 -0.009 0.000 1.023 8 L CA -0.519 54.256 54.840 -0.108 0.000 0.812 8 L CB 1.568 43.559 42.059 -0.113 0.000 1.223 8 L HN 0.804 nan 8.230 nan 0.000 0.421 9 R N 4.051 124.537 120.500 -0.023 0.000 2.246 9 R HA 0.402 4.749 4.340 0.012 0.000 0.332 9 R C -1.503 174.800 176.300 0.004 0.000 0.974 9 R CA -0.462 55.605 56.100 -0.056 0.000 0.837 9 R CB 0.855 31.115 30.300 -0.066 0.000 1.145 9 R HN 0.505 nan 8.270 nan 0.000 0.467 10 Y N 1.212 121.495 120.300 -0.028 0.000 2.570 10 Y HA 0.854 5.411 4.550 0.011 0.000 0.345 10 Y C -1.514 174.381 175.900 -0.008 0.000 1.014 10 Y CA -1.460 56.634 58.100 -0.010 0.000 1.063 10 Y CB 1.701 40.155 38.460 -0.009 0.000 1.272 10 Y HN 0.518 nan 8.280 nan 0.000 0.477 11 A N 1.598 124.564 122.820 0.243 0.000 2.408 11 A HA 0.886 5.213 4.320 0.012 0.000 0.295 11 A C -1.424 176.290 177.584 0.216 0.000 1.040 11 A CA -0.320 51.824 52.037 0.178 0.000 0.707 11 A CB 0.759 19.798 19.000 0.065 0.000 1.235 11 A HN 1.559 nan 8.150 nan 0.000 0.418 12 A N 2.175 125.118 122.820 0.206 0.000 2.330 12 A HA 0.897 5.224 4.320 0.012 0.000 0.327 12 A C -0.097 177.536 177.584 0.082 0.000 1.155 12 A CA -0.632 51.475 52.037 0.118 0.000 0.803 12 A CB 1.042 20.086 19.000 0.074 0.000 1.208 12 A HN 0.943 nan 8.150 nan 0.000 0.477 13 R N 1.033 121.569 120.500 0.059 0.000 2.604 13 R HA 0.619 4.967 4.340 0.012 0.000 0.281 13 R C -1.367 174.950 176.300 0.028 0.000 1.020 13 R CA -0.099 56.026 56.100 0.041 0.000 0.899 13 R CB 2.001 32.321 30.300 0.034 0.000 1.205 13 R HN 0.739 nan 8.270 nan 0.000 0.450 14 S N 1.941 117.654 115.700 0.022 0.000 2.538 14 S HA 0.420 4.898 4.470 0.012 0.000 0.288 14 S C -1.787 172.818 174.600 0.009 0.000 1.108 14 S CA -0.651 57.560 58.200 0.018 0.000 0.971 14 S CB 1.467 64.681 63.200 0.024 0.000 1.041 14 S HN 0.654 nan 8.310 nan 0.000 0.483 15 D N 1.613 122.015 120.400 0.004 0.000 2.732 15 D HA 0.302 4.949 4.640 0.012 0.000 0.229 15 D C 0.631 176.933 176.300 0.003 0.000 1.152 15 D CA -0.515 53.484 54.000 -0.002 0.000 0.854 15 D CB 1.878 42.667 40.800 -0.017 0.000 1.590 15 D HN 0.606 nan 8.370 nan 0.000 0.468 16 R N 1.876 122.378 120.500 0.004 0.000 2.115 16 R HA 0.058 4.405 4.340 0.012 0.000 0.230 16 R C 1.059 177.361 176.300 0.003 0.000 1.111 16 R CA 1.597 57.700 56.100 0.005 0.000 0.976 16 R CB -0.248 30.056 30.300 0.006 0.000 0.870 16 R HN 0.669 nan 8.270 nan 0.000 0.445 17 G N -0.693 108.107 108.800 -0.001 0.000 2.660 17 G HA2 -0.241 3.726 3.960 0.012 0.000 0.247 17 G HA3 -0.241 3.726 3.960 0.012 0.000 0.247 17 G C 0.055 174.955 174.900 -0.001 0.000 1.328 17 G CA -0.196 44.903 45.100 -0.002 0.000 0.884 17 G HN 0.172 nan 8.290 nan 0.000 0.531 18 L N -0.056 121.167 121.223 -0.000 0.000 2.640 18 L HA 0.261 4.608 4.340 0.012 0.000 0.230 18 L C 2.047 178.918 176.870 0.002 0.000 1.123 18 L CA 0.190 55.030 54.840 0.001 0.000 0.900 18 L CB 0.138 42.197 42.059 0.000 0.000 1.146 18 L HN 0.371 nan 8.230 nan 0.000 0.484 19 V N -2.032 117.883 119.914 0.002 0.000 2.950 19 V HA 0.188 4.315 4.120 0.012 0.000 0.231 19 V C 1.122 177.217 176.094 0.001 0.000 1.205 19 V CA -0.078 62.223 62.300 0.002 0.000 1.239 19 V CB 0.080 31.905 31.823 0.002 0.000 1.050 19 V HN 0.195 nan 8.190 nan 0.000 0.498 20 R N 1.039 121.539 120.500 0.001 0.000 2.734 20 R HA 0.265 4.612 4.340 0.012 0.000 0.266 20 R C 1.163 177.463 176.300 0.000 0.000 1.044 20 R CA 0.517 56.616 56.100 -0.001 0.000 1.128 20 R CB -0.160 30.140 30.300 0.001 0.000 1.010 20 R HN 0.403 nan 8.270 nan 0.000 0.461 21 A N 2.133 124.952 122.820 -0.002 0.000 2.016 21 A HA -0.070 4.257 4.320 0.012 0.000 0.217 21 A C 0.611 178.198 177.584 0.005 0.000 1.162 21 A CA 1.076 53.114 52.037 0.001 0.000 0.662 21 A CB -0.324 18.675 19.000 -0.001 0.000 0.812 21 A HN 0.839 nan 8.150 nan 0.000 0.450 22 N N -1.290 117.412 118.700 0.005 0.000 2.853 22 N HA 0.148 4.896 4.740 0.012 0.000 0.258 22 N C -1.879 173.636 175.510 0.009 0.000 1.444 22 N CA -0.799 52.257 53.050 0.009 0.000 0.837 22 N CB 0.516 39.010 38.487 0.011 0.000 1.489 22 N HN -0.072 nan 8.380 nan 0.000 0.529 23 N N -0.017 118.691 118.700 0.012 0.000 2.511 23 N HA 0.244 4.991 4.740 0.012 0.000 0.249 23 N C -0.771 174.749 175.510 0.016 0.000 0.971 23 N CA -0.096 52.962 53.050 0.014 0.000 0.938 23 N CB 0.744 39.240 38.487 0.015 0.000 1.131 23 N HN 0.579 nan 8.380 nan 0.000 0.505 24 E N 0.733 120.942 120.200 0.016 0.000 2.474 24 E HA 0.086 4.443 4.350 0.012 0.000 0.195 24 E C -0.708 175.904 176.600 0.020 0.000 1.039 24 E CA -0.198 56.212 56.400 0.017 0.000 0.881 24 E CB 0.438 30.146 29.700 0.013 0.000 0.970 24 E HN 0.546 nan 8.360 nan 0.000 0.486 25 D N 0.909 121.323 120.400 0.023 0.000 2.345 25 D HA 0.191 4.838 4.640 0.012 0.000 0.247 25 D C -0.343 175.975 176.300 0.031 0.000 1.108 25 D CA 0.358 54.374 54.000 0.028 0.000 0.894 25 D CB 1.485 42.303 40.800 0.030 0.000 1.203 25 D HN -0.179 nan 8.370 nan 0.000 0.430 26 S N 0.172 115.893 115.700 0.036 0.000 2.568 26 S HA 0.709 5.186 4.470 0.012 0.000 0.293 26 S C -0.992 173.639 174.600 0.052 0.000 1.089 26 S CA -0.785 57.441 58.200 0.043 0.000 0.945 26 S CB 2.430 65.656 63.200 0.043 0.000 1.077 26 S HN 0.245 nan 8.310 nan 0.000 0.485 27 V N 2.534 122.485 119.914 0.062 0.000 2.932 27 V HA 0.702 4.829 4.120 0.012 0.000 0.307 27 V C -2.319 173.831 176.094 0.095 0.000 1.147 27 V CA -0.498 61.841 62.300 0.066 0.000 0.951 27 V CB 2.120 33.966 31.823 0.039 0.000 1.031 27 V HN 0.920 nan 8.190 nan 0.000 0.426 28 Y N 4.539 124.816 120.300 -0.039 0.000 2.442 28 Y HA 0.855 5.411 4.550 0.011 0.000 0.344 28 Y C -0.333 175.481 175.900 -0.143 0.000 0.976 28 Y CA 0.039 58.096 58.100 -0.071 0.000 1.040 28 Y CB 2.174 40.599 38.460 -0.058 0.000 1.228 28 Y HN 0.986 nan 8.280 nan 0.000 0.451 29 A N 3.616 125.967 122.820 -0.783 0.000 2.437 29 A HA 0.814 5.141 4.320 0.012 0.000 0.293 29 A C -0.885 176.015 177.584 -1.139 0.000 1.038 29 A CA 0.101 51.632 52.037 -0.844 0.000 0.708 29 A CB 1.003 19.396 19.000 -1.012 0.000 1.251 29 A HN 1.167 nan 8.150 nan 0.000 0.409 30 G N -0.314 108.108 108.800 -0.631 0.000 3.058 30 G HA2 0.647 4.614 3.960 0.012 0.000 0.282 30 G HA3 0.647 4.614 3.960 0.012 0.000 0.282 30 G C 0.819 175.727 174.900 0.012 0.000 1.248 30 G CA 0.341 45.311 45.100 -0.216 0.000 0.822 30 G HN 1.459 nan 8.290 nan 0.000 0.579 31 A N -0.648 122.242 122.820 0.117 0.000 1.968 31 A HA 0.119 4.446 4.320 0.012 0.000 0.217 31 A C 2.068 179.705 177.584 0.087 0.000 1.169 31 A CA 2.100 54.205 52.037 0.114 0.000 0.638 31 A CB -0.267 18.791 19.000 0.096 0.000 0.812 31 A HN 0.693 nan 8.150 nan 0.000 0.446 32 R N -2.645 117.927 120.500 0.120 0.000 2.582 32 R HA 0.429 4.776 4.340 0.012 0.000 0.285 32 R C -0.412 176.029 176.300 0.235 0.000 0.940 32 R CA -0.290 55.917 56.100 0.179 0.000 1.072 32 R CB -0.162 30.217 30.300 0.133 0.000 1.527 32 R HN 0.266 nan 8.270 nan 0.000 0.538 33 L N 2.096 123.422 121.223 0.172 0.000 2.333 33 L HA 0.559 4.907 4.340 0.012 0.000 0.280 33 L C -1.459 175.508 176.870 0.162 0.000 1.004 33 L CA -0.861 54.057 54.840 0.131 0.000 0.820 33 L CB 1.847 43.932 42.059 0.044 0.000 1.247 33 L HN 0.081 nan 8.230 nan 0.000 0.416 34 L N 5.475 126.763 121.223 0.109 0.000 2.341 34 L HA 0.960 5.307 4.340 0.012 0.000 0.278 34 L C -0.466 176.440 176.870 0.059 0.000 1.005 34 L CA -0.692 54.195 54.840 0.078 0.000 0.818 34 L CB 1.741 43.857 42.059 0.094 0.000 1.259 34 L HN 0.799 nan 8.230 nan 0.000 0.418 35 A N 4.102 126.973 122.820 0.086 0.000 2.488 35 A HA 0.842 5.169 4.320 0.012 0.000 0.298 35 A C -1.698 175.928 177.584 0.070 0.000 1.044 35 A CA -0.395 51.679 52.037 0.062 0.000 0.693 35 A CB 1.989 21.015 19.000 0.044 0.000 1.272 35 A HN 0.681 nan 8.150 nan 0.000 0.402 36 L N 1.790 123.046 121.223 0.055 0.000 2.464 36 L HA 0.844 5.191 4.340 0.012 0.000 0.266 36 L C -0.542 176.357 176.870 0.049 0.000 0.965 36 L CA -0.338 54.536 54.840 0.058 0.000 0.833 36 L CB 1.936 44.034 42.059 0.066 0.000 1.296 36 L HN 1.148 nan 8.230 nan 0.000 0.405 37 A N 2.856 125.701 122.820 0.043 0.000 2.357 37 A HA 0.498 4.825 4.320 0.012 0.000 0.295 37 A C -1.520 176.083 177.584 0.031 0.000 1.121 37 A CA -0.510 51.545 52.037 0.031 0.000 0.742 37 A CB 1.155 20.168 19.000 0.022 0.000 1.181 37 A HN 0.620 nan 8.150 nan 0.000 0.454 38 D N 3.027 123.444 120.400 0.030 0.000 2.428 38 D HA 0.483 5.130 4.640 0.012 0.000 0.221 38 D C 0.715 177.027 176.300 0.019 0.000 1.123 38 D CA 0.420 54.437 54.000 0.028 0.000 0.869 38 D CB 1.011 41.831 40.800 0.035 0.000 1.032 38 D HN 0.606 nan 8.370 nan 0.000 0.506 42 G N 0.064 108.851 108.800 -0.021 0.000 2.594 42 G HA2 0.453 4.420 3.960 0.012 0.000 0.243 42 G HA3 0.453 4.420 3.960 0.012 0.000 0.243 42 G C 0.483 175.363 174.900 -0.033 0.000 1.229 42 G CA 0.147 45.180 45.100 -0.112 0.000 0.843 42 G HN 1.342 nan 8.290 nan 0.000 0.578 43 H N -0.212 118.861 119.070 0.005 0.000 2.770 43 H HA -0.255 4.308 4.556 0.012 0.000 0.309 43 H C 1.641 176.972 175.328 0.005 0.000 1.206 43 H CA 1.279 57.330 56.048 0.005 0.000 1.147 43 H CB -1.743 28.021 29.762 0.004 0.000 1.422 43 H HN 1.918 nan 8.280 nan 0.000 0.420 44 A N -1.632 121.220 122.820 0.054 0.000 2.847 44 A HA -0.231 4.096 4.320 0.012 0.000 0.263 44 A C 2.004 179.613 177.584 0.042 0.000 1.391 44 A CA 1.816 53.877 52.037 0.040 0.000 0.866 44 A CB -1.937 17.089 19.000 0.044 0.000 1.057 44 A HN 1.403 nan 8.150 nan 0.000 0.673 45 A N -0.623 122.226 122.820 0.048 0.000 2.015 45 A HA 0.297 4.624 4.320 0.012 0.000 0.219 45 A C 2.501 180.100 177.584 0.024 0.000 1.163 45 A CA 1.883 53.944 52.037 0.040 0.000 0.646 45 A CB -0.999 18.030 19.000 0.048 0.000 0.806 45 A HN 1.906 nan 8.150 nan 0.000 0.448 46 G N -0.179 108.632 108.800 0.018 0.000 2.432 46 G HA2 -0.211 3.756 3.960 0.012 0.000 0.219 46 G HA3 -0.211 3.756 3.960 0.012 0.000 0.219 46 G C 1.352 176.261 174.900 0.016 0.000 1.135 46 G CA 0.944 46.052 45.100 0.014 0.000 0.767 46 G HN 0.679 nan 8.290 nan 0.000 0.550 47 E N -0.032 120.180 120.200 0.018 0.000 2.110 47 E HA -0.086 4.271 4.350 0.012 0.000 0.193 47 E C 2.707 179.318 176.600 0.019 0.000 0.988 47 E CA 0.949 57.361 56.400 0.020 0.000 0.804 47 E CB -0.090 29.623 29.700 0.022 0.000 0.745 47 E HN 0.353 nan 8.360 nan 0.000 0.458 48 V N 1.462 121.387 119.914 0.018 0.000 2.307 48 V HA -0.246 3.881 4.120 0.012 0.000 0.245 48 V C 2.375 178.475 176.094 0.009 0.000 1.045 48 V CA 1.823 64.132 62.300 0.014 0.000 1.024 48 V CB -0.756 31.075 31.823 0.013 0.000 0.651 48 V HN 0.296 nan 8.190 nan 0.000 0.449 49 A N 0.940 123.765 122.820 0.008 0.000 1.902 49 A HA -0.219 4.108 4.320 0.012 0.000 0.217 49 A C 2.564 180.151 177.584 0.004 0.000 1.181 49 A CA 2.459 54.498 52.037 0.003 0.000 0.623 49 A CB -0.805 18.196 19.000 0.002 0.000 0.818 49 A HN 0.684 nan 8.150 nan 0.000 0.443 50 S N -1.122 114.584 115.700 0.010 0.000 2.387 50 S HA -0.201 4.276 4.470 0.012 0.000 0.226 50 S C 2.049 176.659 174.600 0.017 0.000 1.026 50 S CA 1.281 59.489 58.200 0.014 0.000 0.972 50 S CB -0.416 62.796 63.200 0.019 0.000 0.814 50 S HN 0.549 nan 8.310 nan 0.000 0.477 51 Q N 1.352 121.163 119.800 0.018 0.000 2.084 51 Q HA -0.017 4.330 4.340 0.012 0.000 0.202 51 Q C 2.217 178.226 176.000 0.014 0.000 0.978 51 Q CA 1.510 57.326 55.803 0.021 0.000 0.844 51 Q CB -0.468 28.283 28.738 0.021 0.000 0.898 51 Q HN 0.671 nan 8.270 nan 0.000 0.426 52 L N -0.261 120.966 121.223 0.007 0.000 2.046 52 L HA -0.183 4.164 4.340 0.012 0.000 0.208 52 L C 2.549 179.417 176.870 -0.004 0.000 1.077 52 L CA 0.888 55.728 54.840 -0.000 0.000 0.747 52 L CB -0.414 41.642 42.059 -0.006 0.000 0.896 52 L HN 0.037 nan 8.230 nan 0.000 0.432 53 V N -0.280 119.631 119.914 -0.005 0.000 2.379 53 V HA -0.249 3.878 4.120 0.012 0.000 0.245 53 V C 2.376 178.461 176.094 -0.015 0.000 1.044 53 V CA 1.240 63.534 62.300 -0.011 0.000 1.036 53 V CB -0.268 31.548 31.823 -0.011 0.000 0.664 53 V HN 0.277 nan 8.190 nan 0.000 0.453 54 I N 0.726 121.292 120.570 -0.006 0.000 2.286 54 I HA -0.205 3.972 4.170 0.012 0.000 0.248 54 I C 2.689 178.781 176.117 -0.042 0.000 1.115 54 I CA 1.912 63.205 61.300 -0.011 0.000 1.392 54 I CB -1.472 36.550 38.000 0.036 0.000 1.065 54 I HN 0.319 nan 8.210 nan 0.000 0.418 55 A N 0.820 123.631 122.820 -0.015 0.000 1.972 55 A HA -0.083 4.244 4.320 0.012 0.000 0.219 55 A C 2.525 180.100 177.584 -0.014 0.000 1.169 55 A CA 1.740 53.768 52.037 -0.015 0.000 0.635 55 A CB -0.600 18.402 19.000 0.004 0.000 0.810 55 A HN 0.415 nan 8.150 nan 0.000 0.446 56 A N -1.117 121.700 122.820 -0.005 0.000 2.014 56 A HA 0.137 4.464 4.320 0.012 0.000 0.218 56 A C 1.934 179.554 177.584 0.060 0.000 1.163 56 A CA 1.375 53.430 52.037 0.031 0.000 0.652 56 A CB -0.327 18.681 19.000 0.013 0.000 0.808 56 A HN 0.402 nan 8.150 nan 0.000 0.449 57 L N -1.136 120.054 121.223 -0.055 0.000 2.375 57 L HA 0.151 4.498 4.340 0.012 0.000 0.215 57 L C 2.777 179.451 176.870 -0.327 0.000 1.108 57 L CA 1.079 55.818 54.840 -0.169 0.000 0.830 57 L CB -0.386 41.578 42.059 -0.158 0.000 0.959 57 L HN 0.333 nan 8.230 nan 0.000 0.457 58 A N 0.247 122.868 122.820 -0.331 0.000 1.948 58 A HA -0.319 4.008 4.320 0.012 0.000 0.220 58 A C 2.120 179.485 177.584 -0.365 0.000 1.177 58 A CA 2.224 53.923 52.037 -0.563 0.000 0.636 58 A CB -1.096 17.672 19.000 -0.387 0.000 0.815 58 A HN 0.744 nan 8.150 nan 0.000 0.449 59 H N -1.041 117.915 119.070 -0.190 0.000 2.456 59 H HA 0.081 4.645 4.556 0.012 0.000 0.296 59 H C 1.475 176.748 175.328 -0.092 0.000 1.079 59 H CA 1.338 57.320 56.048 -0.109 0.000 1.322 59 H CB -0.607 29.112 29.762 -0.072 0.000 1.388 59 H HN 0.378 nan 8.280 nan 0.000 0.538 60 L N 0.300 121.067 121.223 -0.760 0.000 2.349 60 L HA -0.141 4.206 4.340 0.012 0.000 0.220 60 L C 1.751 178.498 176.870 -0.205 0.000 1.130 60 L CA 1.351 55.906 54.840 -0.476 0.000 0.791 60 L CB -0.361 41.434 42.059 -0.440 0.000 0.918 60 L HN 0.369 nan 8.230 nan 0.000 0.444 61 D N -0.169 120.128 120.400 -0.171 0.000 2.312 61 D HA -0.150 4.497 4.640 0.012 0.000 0.211 61 D C 1.616 177.930 176.300 0.024 0.000 0.964 61 D CA 0.727 54.713 54.000 -0.023 0.000 0.877 61 D CB 0.170 41.009 40.800 0.065 0.000 0.924 61 D HN 0.256 nan 8.370 nan 0.000 0.515 62 D N -0.124 120.282 120.400 0.009 0.000 2.162 62 D HA -0.001 4.646 4.640 0.012 0.000 0.203 62 D C 0.062 176.384 176.300 0.036 0.000 0.967 62 D CA 0.852 54.876 54.000 0.039 0.000 0.840 62 D CB 0.159 40.989 40.800 0.050 0.000 0.972 62 D HN 0.281 nan 8.370 nan 0.000 0.482 63 D N 0.273 120.688 120.400 0.026 0.000 2.490 63 D HA 0.169 4.816 4.640 0.012 0.000 0.232 63 D C -0.460 175.853 176.300 0.021 0.000 1.053 63 D CA -0.545 53.471 54.000 0.027 0.000 0.914 63 D CB 2.067 42.886 40.800 0.031 0.000 1.431 63 D HN -0.219 nan 8.370 nan 0.000 0.483 64 E N 1.363 121.578 120.200 0.025 0.000 2.417 64 E HA 0.080 4.437 4.350 0.012 0.000 0.261 64 E C -1.578 175.031 176.600 0.015 0.000 1.000 64 E CA -0.808 55.607 56.400 0.024 0.000 0.919 64 E CB 0.906 30.622 29.700 0.026 0.000 0.955 64 E HN 0.087 nan 8.360 nan 0.000 0.455 65 P HA -0.005 nan 4.420 nan 0.000 0.216 65 P C 0.466 177.768 177.300 0.004 0.000 1.153 65 P CA 1.211 64.310 63.100 -0.002 0.000 0.848 65 P CB -0.154 31.537 31.700 -0.015 0.000 0.787 66 G N -1.066 107.738 108.800 0.008 0.000 2.564 66 G HA2 -0.244 3.723 3.960 0.012 0.000 0.273 66 G HA3 -0.244 3.723 3.960 0.012 0.000 0.273 66 G C 1.199 176.101 174.900 0.004 0.000 1.242 66 G CA 0.186 45.291 45.100 0.009 0.000 0.951 66 G HN 0.450 nan 8.290 nan 0.000 0.564 67 G N -0.262 108.540 108.800 0.005 0.000 2.766 67 G HA2 -0.208 3.759 3.960 0.012 0.000 0.222 67 G HA3 -0.208 3.759 3.960 0.012 0.000 0.222 67 G C 0.800 175.699 174.900 -0.002 0.000 1.225 67 G CA 1.688 46.790 45.100 0.002 0.000 0.784 67 G HN 0.866 nan 8.290 nan 0.000 0.631 68 D N 0.439 120.837 120.400 -0.003 0.000 2.557 68 D HA 0.309 4.956 4.640 0.012 0.000 0.236 68 D C 1.562 177.854 176.300 -0.013 0.000 1.154 68 D CA -0.255 53.741 54.000 -0.007 0.000 0.985 68 D CB 0.825 41.623 40.800 -0.004 0.000 1.010 68 D HN 0.162 nan 8.370 nan 0.000 0.516 69 L N 1.950 123.161 121.223 -0.019 0.000 2.056 69 L HA -0.103 4.244 4.340 0.012 0.000 0.207 69 L C 2.026 178.872 176.870 -0.041 0.000 1.078 69 L CA 1.045 55.865 54.840 -0.032 0.000 0.749 69 L CB 0.150 42.186 42.059 -0.037 0.000 0.901 69 L HN 0.311 nan 8.230 nan 0.000 0.433 70 L N -0.580 120.621 121.223 -0.036 0.000 2.093 70 L HA -0.150 4.197 4.340 0.012 0.000 0.208 70 L C 2.780 179.632 176.870 -0.029 0.000 1.085 70 L CA 1.010 55.828 54.840 -0.037 0.000 0.755 70 L CB -0.746 41.294 42.059 -0.032 0.000 0.904 70 L HN 0.338 nan 8.230 nan 0.000 0.435 71 A N 0.067 122.875 122.820 -0.020 0.000 1.930 71 A HA -0.199 4.128 4.320 0.012 0.000 0.217 71 A C 2.299 179.878 177.584 -0.009 0.000 1.175 71 A CA 1.470 53.499 52.037 -0.013 0.000 0.627 71 A CB -0.260 18.736 19.000 -0.007 0.000 0.815 71 A HN 0.290 nan 8.150 nan 0.000 0.443 72 K N -0.521 119.872 120.400 -0.011 0.000 2.097 72 K HA 0.051 4.378 4.320 0.012 0.000 0.205 72 K C 1.836 178.421 176.600 -0.024 0.000 1.050 72 K CA 1.029 57.314 56.287 -0.004 0.000 0.938 72 K CB -0.270 32.224 32.500 -0.010 0.000 0.718 72 K HN 0.438 nan 8.250 nan 0.000 0.442 73 L N 0.775 121.970 121.223 -0.047 0.000 2.056 73 L HA -0.212 4.135 4.340 0.012 0.000 0.207 73 L C 2.187 179.034 176.870 -0.039 0.000 1.078 73 L CA 1.279 56.082 54.840 -0.062 0.000 0.749 73 L CB -0.309 41.707 42.059 -0.072 0.000 0.901 73 L HN 0.217 nan 8.230 nan 0.000 0.433 74 D N -0.168 120.215 120.400 -0.028 0.000 2.117 74 D HA -0.188 4.459 4.640 0.012 0.000 0.197 74 D C 2.087 178.380 176.300 -0.011 0.000 0.987 74 D CA 1.420 55.408 54.000 -0.020 0.000 0.829 74 D CB 0.181 40.971 40.800 -0.017 0.000 0.961 74 D HN 0.281 nan 8.370 nan 0.000 0.460 75 A N 0.278 123.098 122.820 -0.000 0.000 1.930 75 A HA 0.118 4.446 4.320 0.012 0.000 0.217 75 A C 2.340 179.939 177.584 0.026 0.000 1.175 75 A CA 1.958 54.003 52.037 0.012 0.000 0.627 75 A CB -0.868 18.146 19.000 0.022 0.000 0.815 75 A HN 0.294 nan 8.150 nan 0.000 0.443 76 A N -0.518 122.326 122.820 0.039 0.000 1.898 76 A HA 0.019 4.346 4.320 0.012 0.000 0.216 76 A C 2.211 179.801 177.584 0.010 0.000 1.181 76 A CA 1.725 53.796 52.037 0.057 0.000 0.620 76 A CB -0.877 18.133 19.000 0.015 0.000 0.819 76 A HN 0.358 nan 8.150 nan 0.000 0.442 77 V N 0.012 119.919 119.914 -0.013 0.000 2.343 77 V HA -0.255 3.872 4.120 0.012 0.000 0.247 77 V C 2.626 178.709 176.094 -0.017 0.000 1.051 77 V CA 2.216 64.503 62.300 -0.021 0.000 1.036 77 V CB -0.797 31.008 31.823 -0.030 0.000 0.654 77 V HN 0.518 nan 8.190 nan 0.000 0.451 78 R N -0.008 120.484 120.500 -0.013 0.000 2.115 78 R HA -0.077 4.270 4.340 0.012 0.000 0.230 78 R C 2.383 178.675 176.300 -0.014 0.000 1.111 78 R CA 1.336 57.428 56.100 -0.014 0.000 0.976 78 R CB -0.496 29.798 30.300 -0.011 0.000 0.870 78 R HN 0.541 nan 8.270 nan 0.000 0.445 79 A N 0.566 123.381 122.820 -0.007 0.000 1.930 79 A HA -0.040 4.287 4.320 0.012 0.000 0.217 79 A C 2.318 179.894 177.584 -0.013 0.000 1.175 79 A CA 1.592 53.623 52.037 -0.010 0.000 0.627 79 A CB -0.831 18.168 19.000 -0.001 0.000 0.815 79 A HN 0.449 nan 8.150 nan 0.000 0.443 80 G N -0.006 108.787 108.800 -0.011 0.000 2.402 80 G HA2 -0.276 3.691 3.960 0.012 0.000 0.216 80 G HA3 -0.276 3.691 3.960 0.012 0.000 0.216 80 G C 1.486 176.373 174.900 -0.023 0.000 1.162 80 G CA 1.210 46.300 45.100 -0.015 0.000 0.777 80 G HN 0.588 nan 8.290 nan 0.000 0.539 81 N N 0.592 119.277 118.700 -0.026 0.000 2.166 81 N HA -0.081 4.666 4.740 0.012 0.000 0.186 81 N C 2.320 177.804 175.510 -0.044 0.000 1.019 81 N CA 1.580 54.610 53.050 -0.034 0.000 0.856 81 N CB -0.198 38.272 38.487 -0.029 0.000 0.993 81 N HN 0.175 nan 8.380 nan 0.000 0.426 82 S N -0.477 115.201 115.700 -0.037 0.000 2.402 82 S HA 0.022 4.499 4.470 0.012 0.000 0.229 82 S C 1.921 176.496 174.600 -0.041 0.000 1.021 82 S CA 0.873 59.048 58.200 -0.040 0.000 0.974 82 S CB -0.389 62.792 63.200 -0.031 0.000 0.800 82 S HN 0.576 nan 8.310 nan 0.000 0.484 83 A N 1.321 124.121 122.820 -0.033 0.000 1.969 83 A HA 0.006 4.333 4.320 0.012 0.000 0.218 83 A C 1.999 179.563 177.584 -0.033 0.000 1.169 83 A CA 0.942 52.961 52.037 -0.029 0.000 0.635 83 A CB -0.583 18.404 19.000 -0.022 0.000 0.810 83 A HN 0.487 nan 8.150 nan 0.000 0.445 84 I N -0.369 120.177 120.570 -0.040 0.000 2.202 84 I HA -0.268 3.909 4.170 0.012 0.000 0.242 84 I C 2.999 179.077 176.117 -0.065 0.000 1.091 84 I CA 1.026 62.299 61.300 -0.046 0.000 1.368 84 I CB -0.371 37.601 38.000 -0.048 0.000 1.058 84 I HN 0.363 nan 8.210 nan 0.000 0.410 85 A N 0.797 123.565 122.820 -0.086 0.000 1.908 85 A HA -0.204 4.123 4.320 0.012 0.000 0.218 85 A C 2.521 180.063 177.584 -0.069 0.000 1.181 85 A CA 2.009 53.982 52.037 -0.107 0.000 0.627 85 A CB -0.847 18.082 19.000 -0.118 0.000 0.818 85 A HN 0.448 nan 8.150 nan 0.000 0.445 86 A N -1.274 121.516 122.820 -0.050 0.000 1.930 86 A HA -0.149 4.178 4.320 0.012 0.000 0.217 86 A C 2.131 179.698 177.584 -0.029 0.000 1.175 86 A CA 2.022 54.038 52.037 -0.036 0.000 0.627 86 A CB -0.435 18.547 19.000 -0.030 0.000 0.815 86 A HN 0.528 nan 8.150 nan 0.000 0.443 87 Q N -0.203 119.580 119.800 -0.029 0.000 2.119 87 Q HA -0.066 4.281 4.340 0.012 0.000 0.201 87 Q C 1.828 177.816 176.000 -0.020 0.000 0.972 87 Q CA 1.873 57.664 55.803 -0.021 0.000 0.847 87 Q CB -0.477 28.251 28.738 -0.017 0.000 0.903 87 Q HN 0.341 nan 8.270 nan 0.000 0.433 88 V N 0.759 120.655 119.914 -0.029 0.000 2.427 88 V HA -0.162 3.965 4.120 0.012 0.000 0.248 88 V C 1.153 177.234 176.094 -0.021 0.000 1.051 88 V CA 1.231 63.515 62.300 -0.026 0.000 1.048 88 V CB -0.506 31.292 31.823 -0.041 0.000 0.666 88 V HN 0.399 nan 8.190 nan 0.000 0.456 92 P HA -0.080 nan 4.420 nan 0.000 0.221 92 P C 0.433 177.737 177.300 0.007 0.000 1.145 92 P CA 0.857 63.958 63.100 0.001 0.000 0.795 92 P CB 0.328 32.029 31.700 0.001 0.000 0.775 93 D N -1.099 119.303 120.400 0.003 0.000 2.309 93 D HA -0.073 4.574 4.640 0.012 0.000 0.212 93 D C 1.617 177.932 176.300 0.025 0.000 0.968 93 D CA 0.767 54.773 54.000 0.009 0.000 0.882 93 D CB -0.479 40.315 40.800 -0.009 0.000 0.918 93 D HN 0.253 nan 8.370 nan 0.000 0.503 94 L N 0.270 121.505 121.223 0.020 0.000 2.554 94 L HA 0.028 4.375 4.340 0.012 0.000 0.226 94 L C 0.875 177.760 176.870 0.025 0.000 1.137 94 L CA -0.150 54.705 54.840 0.026 0.000 0.863 94 L CB -0.294 41.773 42.059 0.014 0.000 0.985 94 L HN -0.125 nan 8.230 nan 0.000 0.451 95 E N 1.400 121.615 120.200 0.024 0.000 2.608 95 E HA 0.316 4.673 4.350 0.012 0.000 0.259 95 E C 0.443 177.068 176.600 0.043 0.000 0.951 95 E CA 1.119 57.538 56.400 0.032 0.000 0.945 95 E CB 0.197 29.920 29.700 0.038 0.000 0.916 95 E HN 0.303 nan 8.360 nan 0.000 0.477 99 T N -0.958 113.596 114.554 -0.000 0.000 2.886 99 T HA 0.625 4.982 4.350 0.012 0.000 0.330 99 T C 0.252 174.944 174.700 -0.013 0.000 1.488 99 T CA 0.602 62.701 62.100 -0.002 0.000 1.054 99 T CB 1.145 70.013 68.868 0.000 0.000 1.348 99 T HN 1.653 nan 8.240 nan 0.000 0.489 100 T N 1.596 116.144 114.554 -0.010 0.000 2.788 100 T HA 0.708 5.066 4.350 0.012 0.000 0.287 100 T C -0.329 174.358 174.700 -0.022 0.000 1.007 100 T CA -0.584 61.499 62.100 -0.028 0.000 1.005 100 T CB 1.010 69.876 68.868 -0.003 0.000 1.012 100 T HN 0.677 nan 8.240 nan 0.000 0.530 101 L N 0.499 121.698 121.223 -0.041 0.000 2.543 101 L HA 0.600 4.947 4.340 0.012 0.000 0.265 101 L C -1.062 175.825 176.870 0.030 0.000 0.945 101 L CA -0.135 54.700 54.840 -0.009 0.000 0.869 101 L CB 2.374 44.418 42.059 -0.025 0.000 1.294 101 L HN 0.980 nan 8.230 nan 0.000 0.405 102 T N 3.854 118.459 114.554 0.084 0.000 2.879 102 T HA 0.928 5.285 4.350 0.012 0.000 0.290 102 T C -0.925 173.805 174.700 0.049 0.000 0.993 102 T CA -0.215 61.964 62.100 0.132 0.000 0.975 102 T CB 1.595 70.572 68.868 0.182 0.000 0.981 102 T HN 0.853 nan 8.240 nan 0.000 0.439 103 A N 3.389 126.214 122.820 0.009 0.000 2.520 103 A HA 0.880 5.207 4.320 0.012 0.000 0.298 103 A C -1.331 176.191 177.584 -0.103 0.000 1.051 103 A CA -0.707 51.309 52.037 -0.036 0.000 0.690 103 A CB 1.131 20.104 19.000 -0.046 0.000 1.281 103 A HN 0.815 nan 8.150 nan 0.000 0.402 104 I N 1.764 122.238 120.570 -0.161 0.000 2.465 104 I HA 0.443 4.620 4.170 0.012 0.000 0.291 104 I C -1.116 174.785 176.117 -0.358 0.000 1.014 104 I CA -0.787 60.301 61.300 -0.354 0.000 1.093 104 I CB 1.961 39.619 38.000 -0.569 0.000 1.267 104 I HN 0.554 nan 8.210 nan 0.000 0.431 105 L N 7.326 128.319 121.223 -0.384 0.000 2.319 105 L HA 0.579 4.926 4.340 0.012 0.000 0.281 105 L C -1.355 175.328 176.870 -0.311 0.000 1.005 105 L CA 0.025 54.719 54.840 -0.244 0.000 0.828 105 L CB 0.832 42.800 42.059 -0.152 0.000 1.227 105 L HN 0.240 nan 8.230 nan 0.000 0.415 106 F N 4.219 124.118 119.950 -0.084 0.000 2.385 106 F HA 0.706 5.238 4.527 0.009 0.000 0.336 106 F C 0.650 176.425 175.800 -0.041 0.000 1.100 106 F CA -0.081 57.874 58.000 -0.075 0.000 1.116 106 F CB 1.824 40.780 39.000 -0.073 0.000 1.166 106 F HN 0.622 nan 8.300 nan 0.000 0.511 107 A N 2.929 125.839 122.820 0.150 0.000 2.876 107 A HA 0.598 4.925 4.320 0.012 0.000 0.309 107 A C 0.379 178.017 177.584 0.091 0.000 1.168 107 A CA -0.097 51.995 52.037 0.092 0.000 0.762 107 A CB -0.074 18.951 19.000 0.042 0.000 1.262 107 A HN 1.321 nan 8.150 nan 0.000 0.435 108 G N 2.824 111.683 108.800 0.098 0.000 2.596 108 G HA2 -0.370 3.598 3.960 0.012 0.000 0.304 108 G HA3 -0.370 3.598 3.960 0.012 0.000 0.304 108 G C 0.788 175.746 174.900 0.095 0.000 1.189 108 G CA 0.868 46.017 45.100 0.080 0.000 0.986 108 G HN 1.798 nan 8.290 nan 0.000 0.548 109 N N 1.751 120.498 118.700 0.079 0.000 2.370 109 N HA 0.125 4.872 4.740 0.012 0.000 0.198 109 N C 0.616 176.175 175.510 0.082 0.000 1.156 109 N CA 0.632 53.732 53.050 0.082 0.000 0.839 109 N CB 0.084 38.612 38.487 0.067 0.000 0.989 109 N HN 0.619 nan 8.380 nan 0.000 0.468 110 R N 0.250 120.797 120.500 0.078 0.000 2.795 110 R HA 0.558 4.905 4.340 0.012 0.000 0.275 110 R C -0.690 175.619 176.300 0.016 0.000 0.981 110 R CA -0.806 55.319 56.100 0.042 0.000 0.917 110 R CB 1.884 32.195 30.300 0.018 0.000 1.202 110 R HN 0.236 nan 8.270 nan 0.000 0.469 111 L N -2.369 118.808 121.223 -0.077 0.000 2.376 111 L HA 0.884 5.231 4.340 0.012 0.000 0.258 111 L C -0.104 176.640 176.870 -0.209 0.000 1.013 111 L CA -0.780 53.908 54.840 -0.252 0.000 0.822 111 L CB 2.110 43.809 42.059 -0.600 0.000 1.388 111 L HN 0.578 nan 8.230 nan 0.000 0.413 112 G N 1.235 109.892 108.800 -0.238 0.000 2.379 112 G HA2 0.628 4.595 3.960 0.012 0.000 0.327 112 G HA3 0.628 4.595 3.960 0.012 0.000 0.327 112 G C -1.677 173.096 174.900 -0.211 0.000 1.145 112 G CA -0.538 44.457 45.100 -0.174 0.000 0.905 112 G HN 0.834 nan 8.290 nan 0.000 0.466 113 L N 3.230 124.365 121.223 -0.147 0.000 2.349 113 L HA 0.764 5.111 4.340 0.012 0.000 0.278 113 L C -0.845 175.988 176.870 -0.062 0.000 0.996 113 L CA -0.956 53.810 54.840 -0.124 0.000 0.825 113 L CB 1.957 43.952 42.059 -0.106 0.000 1.243 113 L HN 0.396 nan 8.230 nan 0.000 0.412 114 V N 5.285 125.174 119.914 -0.041 0.000 2.604 114 V HA 0.678 4.805 4.120 0.012 0.000 0.305 114 V C -1.599 174.534 176.094 0.066 0.000 1.043 114 V CA -0.225 62.073 62.300 -0.004 0.000 0.888 114 V CB 1.743 33.547 31.823 -0.032 0.000 0.995 114 V HN 1.037 nan 8.190 nan 0.000 0.429 115 H N 4.992 124.034 119.070 -0.046 0.000 3.029 115 H HA 0.726 5.289 4.556 0.012 0.000 0.358 115 H C -1.634 173.676 175.328 -0.030 0.000 1.129 115 H CA -0.293 55.732 56.048 -0.039 0.000 1.230 115 H CB 1.712 31.447 29.762 -0.045 0.000 1.827 115 H HN 0.832 nan 8.280 nan 0.000 0.530 116 I N 4.863 124.955 120.570 -0.797 0.000 2.743 116 I HA 0.593 4.770 4.170 0.012 0.000 0.292 116 I C -0.304 175.470 176.117 -0.572 0.000 1.343 116 I CA 0.705 61.621 61.300 -0.639 0.000 1.038 116 I CB 1.275 39.123 38.000 -0.254 0.000 1.311 116 I HN 1.044 nan 8.210 nan 0.000 0.426 117 G N 5.632 114.197 108.800 -0.392 0.000 2.428 117 G HA2 -0.139 3.828 3.960 0.012 0.000 0.202 117 G HA3 -0.139 3.828 3.960 0.012 0.000 0.202 117 G C -0.599 174.306 174.900 0.007 0.000 1.247 117 G CA 0.162 45.179 45.100 -0.139 0.000 1.020 117 G HN 0.961 nan 8.290 nan 0.000 0.529 118 D N -0.501 119.940 120.400 0.068 0.000 2.479 118 D HA 0.311 4.958 4.640 0.012 0.000 0.218 118 D C 1.338 177.709 176.300 0.119 0.000 1.177 118 D CA 0.927 54.991 54.000 0.107 0.000 0.830 118 D CB -0.286 40.552 40.800 0.065 0.000 1.014 118 D HN 0.928 nan 8.370 nan 0.000 0.503 119 S N -0.059 115.729 115.700 0.147 0.000 2.596 119 S HA 0.439 4.916 4.470 0.012 0.000 0.260 119 S C 0.365 175.041 174.600 0.127 0.000 1.336 119 S CA -0.594 57.687 58.200 0.136 0.000 0.993 119 S CB 1.308 64.583 63.200 0.124 0.000 0.923 119 S HN 0.188 nan 8.310 nan 0.000 0.567 120 R N -0.680 119.852 120.500 0.054 0.000 2.795 120 R HA 0.655 5.002 4.340 0.012 0.000 0.275 120 R C -0.298 175.962 176.300 -0.067 0.000 0.981 120 R CA -0.703 55.339 56.100 -0.096 0.000 0.917 120 R CB 2.371 32.609 30.300 -0.103 0.000 1.202 120 R HN 0.848 nan 8.270 nan 0.000 0.469 121 G N 1.317 109.988 108.800 -0.214 0.000 2.452 121 G HA2 0.609 4.576 3.960 0.012 0.000 0.324 121 G HA3 0.609 4.576 3.960 0.012 0.000 0.324 121 G C -1.532 173.261 174.900 -0.178 0.000 1.214 121 G CA -0.244 44.812 45.100 -0.074 0.000 0.947 121 G HN 0.380 nan 8.290 nan 0.000 0.478 122 Y N -0.038 120.298 120.300 0.060 0.000 2.545 122 Y HA 0.586 5.142 4.550 0.011 0.000 0.348 122 Y C -0.336 175.598 175.900 0.055 0.000 1.002 122 Y CA -1.009 57.115 58.100 0.041 0.000 1.039 122 Y CB 2.816 41.287 38.460 0.018 0.000 1.271 122 Y HN 0.563 nan 8.280 nan 0.000 0.467 123 L N 3.724 125.034 121.223 0.145 0.000 2.341 123 L HA 0.685 5.032 4.340 0.012 0.000 0.278 123 L C -1.838 174.987 176.870 -0.075 0.000 1.005 123 L CA -0.827 53.955 54.840 -0.097 0.000 0.818 123 L CB 1.447 43.445 42.059 -0.100 0.000 1.259 123 L HN 0.586 nan 8.230 nan 0.000 0.418 124 L N 5.808 126.932 121.223 -0.164 0.000 2.298 124 L HA 0.655 5.003 4.340 0.012 0.000 0.284 124 L C -0.850 175.939 176.870 -0.135 0.000 1.013 124 L CA -0.078 54.698 54.840 -0.106 0.000 0.824 124 L CB 0.828 42.836 42.059 -0.085 0.000 1.221 124 L HN 0.829 nan 8.230 nan 0.000 0.418 125 R N 4.007 124.455 120.500 -0.087 0.000 2.538 125 R HA 0.357 4.704 4.340 0.012 0.000 0.292 125 R C -0.957 175.320 176.300 -0.038 0.000 1.008 125 R CA -0.363 55.695 56.100 -0.070 0.000 0.896 125 R CB 1.021 31.283 30.300 -0.063 0.000 1.187 125 R HN 0.737 nan 8.270 nan 0.000 0.440 126 D N 3.524 123.906 120.400 -0.030 0.000 2.708 126 D HA -0.188 4.459 4.640 0.012 0.000 0.236 126 D C 0.751 177.041 176.300 -0.017 0.000 1.146 126 D CA 2.080 56.069 54.000 -0.018 0.000 0.662 126 D CB -1.043 39.751 40.800 -0.010 0.000 1.059 126 D HN 1.083 nan 8.370 nan 0.000 0.428 127 G N -1.593 107.193 108.800 -0.022 0.000 2.179 127 G HA2 -0.306 3.661 3.960 0.012 0.000 0.260 127 G HA3 -0.306 3.661 3.960 0.012 0.000 0.260 127 G C 0.065 174.954 174.900 -0.018 0.000 0.977 127 G CA 0.447 45.535 45.100 -0.020 0.000 0.641 127 G HN 0.501 nan 8.290 nan 0.000 0.533 128 E N -0.816 119.374 120.200 -0.017 0.000 2.176 128 E HA 0.642 4.999 4.350 0.012 0.000 0.267 128 E C -0.425 176.172 176.600 -0.005 0.000 0.893 128 E CA -0.731 55.664 56.400 -0.008 0.000 0.761 128 E CB 2.239 31.937 29.700 -0.003 0.000 1.133 128 E HN 0.763 nan 8.360 nan 0.000 0.409 129 L N 3.153 124.382 121.223 0.010 0.000 2.275 129 L HA 0.634 4.981 4.340 0.012 0.000 0.288 129 L C -0.152 176.769 176.870 0.085 0.000 1.046 129 L CA 0.144 55.008 54.840 0.040 0.000 0.805 129 L CB 1.438 43.511 42.059 0.023 0.000 1.193 129 L HN 0.756 nan 8.230 nan 0.000 0.426 130 T N 1.522 116.143 114.554 0.112 0.000 2.881 130 T HA 0.360 4.717 4.350 0.012 0.000 0.290 130 T C -0.524 174.235 174.700 0.098 0.000 1.000 130 T CA -0.724 61.431 62.100 0.091 0.000 0.978 130 T CB 1.304 70.192 68.868 0.034 0.000 0.997 130 T HN 0.685 nan 8.240 nan 0.000 0.443 131 Q N 2.466 122.258 119.800 -0.014 0.000 2.293 131 Q HA 0.339 4.686 4.340 0.012 0.000 0.263 131 Q C 0.816 176.693 176.000 -0.206 0.000 1.002 131 Q CA -0.461 55.145 55.803 -0.329 0.000 0.910 131 Q CB 0.418 28.900 28.738 -0.426 0.000 1.185 131 Q HN 0.873 nan 8.270 nan 0.000 0.401 132 I N 0.238 120.682 120.570 -0.209 0.000 3.956 132 I HA 0.221 4.398 4.170 0.012 0.000 0.333 132 I C 0.066 176.073 176.117 -0.184 0.000 1.302 132 I CA -0.371 60.854 61.300 -0.126 0.000 1.122 132 I CB 0.439 38.419 38.000 -0.032 0.000 1.013 132 I HN 0.371 nan 8.210 nan 0.000 0.405 133 T N -0.760 113.609 114.554 -0.309 0.000 2.932 133 T HA 0.450 4.807 4.350 0.012 0.000 0.289 133 T C -0.602 173.899 174.700 -0.331 0.000 1.039 133 T CA -0.771 61.065 62.100 -0.439 0.000 1.024 133 T CB 2.724 71.036 68.868 -0.928 0.000 1.090 133 T HN 0.191 nan 8.240 nan 0.000 0.496 134 K N 1.219 121.496 120.400 -0.205 0.000 2.240 134 K HA 0.333 4.660 4.320 0.012 0.000 0.271 134 K C -0.971 175.666 176.600 0.063 0.000 1.018 134 K CA -0.634 55.617 56.287 -0.060 0.000 0.874 134 K CB 0.618 33.116 32.500 -0.003 0.000 1.098 134 K HN 0.574 nan 8.250 nan 0.000 0.458 135 D N 2.609 123.022 120.400 0.023 0.000 2.455 135 D HA -0.005 4.642 4.640 0.012 0.000 0.241 135 D C -0.589 175.754 176.300 0.071 0.000 1.138 135 D CA 0.575 54.621 54.000 0.076 0.000 0.877 135 D CB 0.707 41.514 40.800 0.012 0.000 1.187 135 D HN 0.343 nan 8.370 nan 0.000 0.451 136 D N 1.813 122.260 120.400 0.079 0.000 2.767 136 D HA 0.104 4.752 4.640 0.012 0.000 0.241 136 D C 0.155 176.474 176.300 0.032 0.000 1.187 136 D CA -0.116 53.902 54.000 0.031 0.000 0.999 136 D CB 0.041 40.839 40.800 -0.004 0.000 1.042 136 D HN 0.303 nan 8.370 nan 0.000 0.510 137 T N -3.118 111.452 114.554 0.026 0.000 2.940 137 T HA 0.274 4.631 4.350 0.012 0.000 0.288 137 T C 0.989 175.721 174.700 0.053 0.000 1.045 137 T CA -0.821 61.306 62.100 0.044 0.000 1.018 137 T CB 1.332 70.216 68.868 0.026 0.000 1.151 137 T HN -0.044 nan 8.240 nan 0.000 0.529 138 F N 1.666 121.572 119.950 -0.073 0.000 2.134 138 F HA -0.042 4.492 4.527 0.012 0.000 0.299 138 F C 2.298 178.002 175.800 -0.160 0.000 1.097 138 F CA 1.903 59.841 58.000 -0.104 0.000 1.264 138 F CB -0.716 38.220 39.000 -0.107 0.000 1.001 138 F HN 0.461 nan 8.300 nan 0.000 0.479 139 V N -1.148 118.616 119.914 -0.250 0.000 2.490 139 V HA -0.260 3.867 4.120 0.012 0.000 0.250 139 V C 2.198 178.120 176.094 -0.287 0.000 1.061 139 V CA 1.919 64.000 62.300 -0.366 0.000 1.064 139 V CB -1.401 30.279 31.823 -0.238 0.000 0.670 139 V HN 0.410 nan 8.190 nan 0.000 0.461 140 Q N 1.219 120.907 119.800 -0.187 0.000 2.119 140 Q HA -0.120 4.227 4.340 0.012 0.000 0.201 140 Q C 2.193 178.094 176.000 -0.165 0.000 0.972 140 Q CA 2.589 58.306 55.803 -0.143 0.000 0.847 140 Q CB -0.927 27.763 28.738 -0.081 0.000 0.903 140 Q HN 0.732 nan 8.270 nan 0.000 0.433 141 T N 0.542 114.971 114.554 -0.208 0.000 2.746 141 T HA -0.086 4.271 4.350 0.012 0.000 0.267 141 T C 1.599 176.133 174.700 -0.277 0.000 1.039 141 T CA 1.281 63.254 62.100 -0.212 0.000 1.142 141 T CB -0.189 68.560 68.868 -0.197 0.000 0.866 141 T HN 0.240 nan 8.240 nan 0.000 0.444 142 L N 0.658 121.621 121.223 -0.434 0.000 2.201 142 L HA -0.020 4.327 4.340 0.012 0.000 0.212 142 L C 2.534 179.273 176.870 -0.217 0.000 1.105 142 L CA 0.600 55.215 54.840 -0.376 0.000 0.775 142 L CB -0.493 41.259 42.059 -0.512 0.000 0.913 142 L HN 0.156 nan 8.230 nan 0.000 0.440 143 V N -0.555 119.244 119.914 -0.193 0.000 2.488 143 V HA -0.205 3.922 4.120 0.012 0.000 0.246 143 V C 1.924 177.960 176.094 -0.096 0.000 1.046 143 V CA 1.507 63.731 62.300 -0.125 0.000 1.053 143 V CB -0.376 31.377 31.823 -0.115 0.000 0.679 143 V HN 0.382 nan 8.190 nan 0.000 0.458 144 D N 0.187 120.526 120.400 -0.101 0.000 2.219 144 D HA -0.134 4.513 4.640 0.012 0.000 0.205 144 D C 2.023 178.284 176.300 -0.065 0.000 0.970 144 D CA 1.031 54.987 54.000 -0.074 0.000 0.851 144 D CB -0.050 40.708 40.800 -0.069 0.000 0.943 144 D HN 0.546 nan 8.370 nan 0.000 0.488 145 E N -0.626 119.526 120.200 -0.079 0.000 2.474 145 E HA 0.204 4.561 4.350 0.012 0.000 0.194 145 E C 1.110 177.678 176.600 -0.052 0.000 1.041 145 E CA 0.274 56.637 56.400 -0.062 0.000 0.874 145 E CB 0.468 30.125 29.700 -0.072 0.000 0.914 145 E HN 0.215 nan 8.360 nan 0.000 0.498 146 G N 1.915 110.682 108.800 -0.056 0.000 2.153 146 G HA2 -0.360 3.607 3.960 0.012 0.000 0.252 146 G HA3 -0.360 3.607 3.960 0.012 0.000 0.252 146 G C 0.865 175.740 174.900 -0.040 0.000 0.994 146 G CA 0.547 45.621 45.100 -0.043 0.000 0.698 146 G HN 0.236 nan 8.290 nan 0.000 0.521 147 R N -0.434 120.032 120.500 -0.057 0.000 2.119 147 R HA 0.309 4.656 4.340 0.012 0.000 0.222 147 R C 1.649 177.928 176.300 -0.035 0.000 1.088 147 R CA 1.540 57.612 56.100 -0.046 0.000 0.984 147 R CB -0.019 30.242 30.300 -0.066 0.000 0.884 147 R HN 0.798 nan 8.270 nan 0.000 0.447 148 I N -3.549 116.990 120.570 -0.053 0.000 3.264 148 I HA 0.408 4.585 4.170 0.012 0.000 0.315 148 I C -0.319 175.777 176.117 -0.034 0.000 1.154 148 I CA -1.188 60.095 61.300 -0.029 0.000 0.962 148 I CB 2.205 40.194 38.000 -0.019 0.000 1.265 148 I HN -0.194 nan 8.210 nan 0.000 0.463 149 T N -1.298 113.247 114.554 -0.014 0.000 2.934 149 T HA 0.505 4.862 4.350 0.012 0.000 0.283 149 T C -2.008 172.681 174.700 -0.018 0.000 1.005 149 T CA -1.752 60.342 62.100 -0.010 0.000 1.041 149 T CB 1.299 70.173 68.868 0.010 0.000 1.042 149 T HN 0.513 nan 8.240 nan 0.000 0.505 150 P HA -0.107 nan 4.420 nan 0.000 0.217 150 P C 1.303 178.616 177.300 0.021 0.000 1.148 150 P CA 1.006 64.090 63.100 -0.027 0.000 0.834 150 P CB 0.154 31.859 31.700 0.010 0.000 0.783 151 E N -0.037 120.215 120.200 0.087 0.000 2.072 151 E HA -0.152 4.205 4.350 0.012 0.000 0.190 151 E C 1.805 178.496 176.600 0.152 0.000 0.982 151 E CA 1.140 57.644 56.400 0.175 0.000 0.803 151 E CB -0.485 29.278 29.700 0.105 0.000 0.755 151 E HN 0.277 nan 8.360 nan 0.000 0.453 152 E N -0.300 119.948 120.200 0.080 0.000 2.274 152 E HA -0.079 4.278 4.350 0.012 0.000 0.194 152 E C 1.854 178.506 176.600 0.087 0.000 0.996 152 E CA 0.544 56.993 56.400 0.082 0.000 0.840 152 E CB -0.040 29.701 29.700 0.068 0.000 0.772 152 E HN 0.324 nan 8.360 nan 0.000 0.491 153 A N 1.249 124.071 122.820 0.003 0.000 1.972 153 A HA -0.205 4.122 4.320 0.012 0.000 0.219 153 A C 1.687 179.238 177.584 -0.055 0.000 1.169 153 A CA 1.199 53.194 52.037 -0.071 0.000 0.635 153 A CB -0.573 18.301 19.000 -0.210 0.000 0.810 153 A HN 0.284 nan 8.150 nan 0.000 0.446 154 H N 0.034 119.141 119.070 0.061 0.000 2.524 154 H HA -0.025 4.537 4.556 0.011 0.000 0.282 154 H C 1.903 177.271 175.328 0.067 0.000 1.016 154 H CA 1.520 57.602 56.048 0.057 0.000 1.270 154 H CB 0.085 29.871 29.762 0.041 0.000 1.394 154 H HN 0.681 nan 8.280 nan 0.000 0.568 155 S N -0.658 115.148 115.700 0.176 0.000 2.603 155 S HA -0.018 4.459 4.470 0.012 0.000 0.232 155 S C 0.549 175.217 174.600 0.113 0.000 1.016 155 S CA -0.515 57.758 58.200 0.122 0.000 0.976 155 S CB 0.055 63.308 63.200 0.088 0.000 0.921 155 S HN 0.292 nan 8.310 nan 0.000 0.516 156 H N 3.644 122.746 119.070 0.054 0.000 2.886 156 H HA 0.210 4.773 4.556 0.012 0.000 0.329 156 H C -1.981 173.387 175.328 0.066 0.000 1.044 156 H CA -0.941 55.144 56.048 0.061 0.000 1.456 156 H CB 1.403 31.204 29.762 0.064 0.000 1.464 156 H HN 0.058 nan 8.280 nan 0.000 0.573 157 P HA -0.102 nan 4.420 nan 0.000 0.222 157 P C 0.586 178.006 177.300 0.200 0.000 1.147 157 P CA 1.037 64.190 63.100 0.088 0.000 0.790 157 P CB 0.407 32.097 31.700 -0.016 0.000 0.780 158 Q N -0.620 119.448 119.800 0.446 0.000 2.211 158 Q HA 0.126 4.473 4.340 0.012 0.000 0.231 158 Q C 1.622 177.755 176.000 0.221 0.000 0.865 158 Q CA -0.033 55.940 55.803 0.284 0.000 0.997 158 Q CB -0.051 28.834 28.738 0.245 0.000 1.101 158 Q HN 0.475 nan 8.270 nan 0.000 0.468 159 R N -1.154 119.464 120.500 0.197 0.000 2.148 159 R HA 0.015 4.362 4.340 0.012 0.000 0.227 159 R C 1.715 178.057 176.300 0.070 0.000 1.103 159 R CA 1.498 57.657 56.100 0.099 0.000 0.983 159 R CB -0.212 30.145 30.300 0.095 0.000 0.874 159 R HN -0.062 nan 8.270 nan 0.000 0.451 160 S N 0.387 116.134 115.700 0.079 0.000 2.575 160 S HA 0.120 4.597 4.470 0.012 0.000 0.215 160 S C 0.418 175.053 174.600 0.058 0.000 0.966 160 S CA -0.648 57.589 58.200 0.061 0.000 0.911 160 S CB -0.092 63.142 63.200 0.056 0.000 0.780 160 S HN 0.272 nan 8.310 nan 0.000 0.514 161 L N 2.796 124.061 121.223 0.070 0.000 2.477 161 L HA 0.387 4.734 4.340 0.012 0.000 0.272 161 L C -0.043 176.863 176.870 0.061 0.000 1.157 161 L CA 0.323 55.195 54.840 0.054 0.000 0.889 161 L CB 0.095 42.177 42.059 0.038 0.000 1.158 161 L HN 0.309 nan 8.230 nan 0.000 0.473 165 A N 1.739 124.545 122.820 -0.024 0.000 2.536 165 A HA 0.597 4.924 4.320 0.012 0.000 0.293 165 A C -1.739 175.837 177.584 -0.015 0.000 1.119 165 A CA -0.864 51.155 52.037 -0.029 0.000 0.654 165 A CB 1.141 20.133 19.000 -0.013 0.000 1.291 165 A HN 0.464 nan 8.150 nan 0.000 0.439 166 L N 1.673 122.884 121.223 -0.020 0.000 2.325 166 L HA 0.391 4.738 4.340 0.012 0.000 0.284 166 L C 1.062 177.933 176.870 0.001 0.000 1.089 166 L CA 0.485 55.319 54.840 -0.011 0.000 0.836 166 L CB 0.676 42.721 42.059 -0.024 0.000 1.184 166 L HN 0.921 nan 8.230 nan 0.000 0.444 167 T N -2.479 112.089 114.554 0.022 0.000 3.145 167 T HA 0.299 4.656 4.350 0.012 0.000 0.281 167 T C 1.141 175.795 174.700 -0.077 0.000 1.003 167 T CA 0.240 62.359 62.100 0.032 0.000 0.901 167 T CB 0.812 69.767 68.868 0.145 0.000 1.112 167 T HN 0.818 nan 8.240 nan 0.000 0.535 168 G N 1.069 109.802 108.800 -0.112 0.000 2.195 168 G HA2 -0.219 3.748 3.960 0.012 0.000 0.246 168 G HA3 -0.219 3.748 3.960 0.012 0.000 0.246 168 G C -0.089 174.618 174.900 -0.322 0.000 0.984 168 G CA 0.165 45.132 45.100 -0.222 0.000 0.633 168 G HN 0.766 nan 8.290 nan 0.000 0.525 169 H N 0.206 119.269 119.070 -0.011 0.000 2.523 169 H HA 0.610 5.173 4.556 0.012 0.000 0.345 169 H C 0.435 175.755 175.328 -0.013 0.000 1.261 169 H CA -0.581 55.460 56.048 -0.011 0.000 1.343 169 H CB 0.566 30.322 29.762 -0.010 0.000 1.650 169 H HN 0.265 nan 8.280 nan 0.000 0.591 170 E N 1.023 121.300 120.200 0.128 0.000 2.558 170 E HA 0.164 4.521 4.350 0.012 0.000 0.255 170 E C -0.853 175.773 176.600 0.043 0.000 0.968 170 E CA 0.023 56.457 56.400 0.057 0.000 0.939 170 E CB 0.334 30.060 29.700 0.043 0.000 0.921 170 E HN 0.323 nan 8.360 nan 0.000 0.477 171 V N -0.970 118.956 119.914 0.019 0.000 3.049 171 V HA 0.783 4.910 4.120 0.012 0.000 0.309 171 V C -0.583 175.507 176.094 -0.007 0.000 1.148 171 V CA -0.923 61.380 62.300 0.005 0.000 0.990 171 V CB 1.709 33.531 31.823 -0.003 0.000 1.039 171 V HN 0.602 nan 8.190 nan 0.000 0.430 172 E N 2.613 122.805 120.200 -0.014 0.000 2.331 172 E HA 0.724 5.081 4.350 0.012 0.000 0.243 172 E C -2.630 173.954 176.600 -0.027 0.000 0.925 172 E CA -1.729 54.661 56.400 -0.017 0.000 0.760 172 E CB 0.985 30.678 29.700 -0.012 0.000 1.254 172 E HN 0.866 nan 8.360 nan 0.000 0.419 173 P HA 0.297 nan 4.420 nan 0.000 0.274 173 P C -0.086 177.199 177.300 -0.025 0.000 1.237 173 P CA -0.198 62.874 63.100 -0.046 0.000 0.793 173 P CB 1.013 32.684 31.700 -0.050 0.000 0.977 174 T N 2.240 116.786 114.554 -0.014 0.000 2.814 174 T HA 0.367 4.725 4.350 0.012 0.000 0.297 174 T C 0.227 174.933 174.700 0.010 0.000 0.956 174 T CA -0.055 62.052 62.100 0.011 0.000 1.123 174 T CB -0.123 68.772 68.868 0.046 0.000 0.902 174 T HN 0.195 nan 8.240 nan 0.000 0.528 175 L N 3.523 124.743 121.223 -0.004 0.000 2.333 175 L HA 0.579 4.926 4.340 0.012 0.000 0.280 175 L C 0.419 177.278 176.870 -0.019 0.000 1.004 175 L CA -0.514 54.317 54.840 -0.016 0.000 0.820 175 L CB 1.981 44.026 42.059 -0.022 0.000 1.247 175 L HN 0.670 nan 8.230 nan 0.000 0.416 179 E N 1.307 121.536 120.200 0.047 0.000 2.313 179 E HA 0.490 4.847 4.350 0.012 0.000 0.276 179 E C -1.216 175.458 176.600 0.123 0.000 1.031 179 E CA -0.190 56.251 56.400 0.068 0.000 0.857 179 E CB 1.328 31.064 29.700 0.059 0.000 1.040 179 E HN 0.571 nan 8.360 nan 0.000 0.408 180 A N 5.181 128.089 122.820 0.146 0.000 2.330 180 A HA 0.622 4.950 4.320 0.012 0.000 0.327 180 A C -0.614 177.066 177.584 0.160 0.000 1.155 180 A CA -0.660 51.519 52.037 0.237 0.000 0.803 180 A CB 1.025 20.209 19.000 0.306 0.000 1.208 180 A HN 0.714 nan 8.150 nan 0.000 0.477 181 R N 0.912 121.502 120.500 0.150 0.000 2.750 181 R HA 0.647 4.994 4.340 0.012 0.000 0.281 181 R C -0.127 176.183 176.300 0.016 0.000 0.972 181 R CA -0.658 55.481 56.100 0.065 0.000 0.912 181 R CB 2.210 32.539 30.300 0.049 0.000 1.187 181 R HN 0.914 nan 8.270 nan 0.000 0.464 182 A N 0.763 123.538 122.820 -0.075 0.000 2.540 182 A HA 0.392 4.719 4.320 0.012 0.000 0.239 182 A C 1.247 178.792 177.584 -0.065 0.000 1.061 182 A CA 1.175 53.115 52.037 -0.161 0.000 0.758 182 A CB -0.393 18.384 19.000 -0.371 0.000 0.991 182 A HN 0.975 nan 8.150 nan 0.000 0.502 183 G N 1.788 110.553 108.800 -0.059 0.000 2.241 183 G HA2 -0.203 3.765 3.960 0.012 0.000 0.244 183 G HA3 -0.203 3.765 3.960 0.012 0.000 0.244 183 G C 0.006 174.880 174.900 -0.044 0.000 0.998 183 G CA 0.341 45.420 45.100 -0.036 0.000 0.621 183 G HN 0.853 nan 8.290 nan 0.000 0.519 184 D N 0.446 120.821 120.400 -0.043 0.000 2.443 184 D HA 0.477 5.124 4.640 0.012 0.000 0.239 184 D C 0.736 176.958 176.300 -0.130 0.000 1.136 184 D CA 0.292 54.219 54.000 -0.121 0.000 0.879 184 D CB 0.756 41.501 40.800 -0.092 0.000 1.195 184 D HN 0.545 nan 8.370 nan 0.000 0.443 185 R N 1.776 122.136 120.500 -0.232 0.000 2.534 185 R HA 0.359 4.706 4.340 0.012 0.000 0.301 185 R C -1.349 174.791 176.300 -0.267 0.000 0.961 185 R CA -0.632 55.389 56.100 -0.132 0.000 0.871 185 R CB 0.677 30.939 30.300 -0.064 0.000 1.170 185 R HN 0.343 nan 8.270 nan 0.000 0.446 186 Y N 3.323 123.689 120.300 0.110 0.000 2.446 186 Y HA 0.482 5.037 4.550 0.009 0.000 0.338 186 Y C -0.483 175.495 175.900 0.130 0.000 1.055 186 Y CA -0.928 57.261 58.100 0.147 0.000 1.101 186 Y CB 1.950 40.545 38.460 0.225 0.000 1.221 186 Y HN 0.438 nan 8.280 nan 0.000 0.460 187 L N 3.965 125.364 121.223 0.292 0.000 2.381 187 L HA 0.616 4.963 4.340 0.012 0.000 0.274 187 L C -1.856 175.171 176.870 0.261 0.000 0.988 187 L CA -0.529 54.447 54.840 0.226 0.000 0.824 187 L CB 1.157 43.297 42.059 0.136 0.000 1.263 187 L HN 0.558 nan 8.230 nan 0.000 0.410 188 L N 5.130 126.469 121.223 0.194 0.000 2.325 188 L HA 0.770 5.117 4.340 0.012 0.000 0.278 188 L C -0.579 176.377 176.870 0.143 0.000 1.023 188 L CA -0.741 54.193 54.840 0.158 0.000 0.811 188 L CB 1.694 43.822 42.059 0.114 0.000 1.249 188 L HN 0.914 nan 8.230 nan 0.000 0.431 189 C N 0.103 119.490 119.300 0.146 0.000 3.170 189 C HA 0.708 5.175 4.460 0.012 0.000 0.319 189 C C 0.229 175.284 174.990 0.108 0.000 1.260 189 C CA -0.916 58.176 59.018 0.123 0.000 1.374 189 C CB 1.180 29.004 27.740 0.140 0.000 1.739 189 C HN 0.877 nan 8.230 nan 0.000 0.479 190 S N 0.738 116.488 115.700 0.083 0.000 2.632 190 S HA 0.344 4.821 4.470 0.012 0.000 0.267 190 S C 0.890 175.536 174.600 0.077 0.000 1.276 190 S CA 0.571 58.815 58.200 0.074 0.000 0.998 190 S CB 0.910 64.143 63.200 0.055 0.000 0.953 190 S HN 1.009 nan 8.310 nan 0.000 0.547 191 D N 0.464 120.906 120.400 0.070 0.000 2.351 191 D HA -0.028 4.619 4.640 0.012 0.000 0.216 191 D C 1.690 178.025 176.300 0.059 0.000 0.968 191 D CA 1.135 55.177 54.000 0.070 0.000 0.899 191 D CB -1.125 39.712 40.800 0.062 0.000 0.907 191 D HN 0.701 nan 8.370 nan 0.000 0.514 192 G N 0.341 109.170 108.800 0.048 0.000 2.470 192 G HA2 -0.177 3.790 3.960 0.012 0.000 0.220 192 G HA3 -0.177 3.790 3.960 0.012 0.000 0.220 192 G C 1.410 176.331 174.900 0.035 0.000 1.121 192 G CA 0.885 46.007 45.100 0.037 0.000 0.766 192 G HN 0.360 nan 8.290 nan 0.000 0.553 193 L N 1.320 122.570 121.223 0.045 0.000 2.121 193 L HA 0.137 4.484 4.340 0.012 0.000 0.200 193 L C 2.927 179.827 176.870 0.051 0.000 1.077 193 L CA 2.470 57.334 54.840 0.039 0.000 0.766 193 L CB -0.614 41.470 42.059 0.042 0.000 0.931 193 L HN 0.210 nan 8.230 nan 0.000 0.452 194 S N -1.801 113.947 115.700 0.081 0.000 2.489 194 S HA -0.060 4.417 4.470 0.012 0.000 0.228 194 S C 1.517 176.174 174.600 0.096 0.000 0.995 194 S CA 0.562 58.826 58.200 0.105 0.000 0.934 194 S CB -0.597 62.704 63.200 0.168 0.000 0.771 194 S HN 0.440 nan 8.310 nan 0.000 0.522 195 D N 3.097 123.544 120.400 0.078 0.000 2.078 195 D HA -0.006 4.641 4.640 0.012 0.000 0.193 195 D C -0.315 176.025 176.300 0.067 0.000 0.990 195 D CA 1.335 55.380 54.000 0.074 0.000 0.827 195 D CB -1.381 39.455 40.800 0.061 0.000 0.975 195 D HN 0.435 nan 8.370 nan 0.000 0.451 196 P HA 0.030 nan 4.420 nan 0.000 0.227 196 P C 0.015 177.331 177.300 0.028 0.000 1.161 196 P CA 0.482 63.603 63.100 0.036 0.000 0.788 196 P CB 0.635 32.349 31.700 0.024 0.000 0.822 197 V N 1.322 121.253 119.914 0.029 0.000 2.448 197 V HA 0.270 4.398 4.120 0.012 0.000 0.295 197 V C 0.734 176.839 176.094 0.020 0.000 1.025 197 V CA -0.753 61.554 62.300 0.012 0.000 0.859 197 V CB 1.468 33.289 31.823 -0.003 0.000 0.988 197 V HN 0.136 nan 8.190 nan 0.000 0.431 198 S N 2.099 117.802 115.700 0.004 0.000 2.614 198 S HA 0.193 4.670 4.470 0.012 0.000 0.265 198 S C 0.654 175.249 174.600 -0.009 0.000 1.303 198 S CA -0.388 57.815 58.200 0.005 0.000 1.000 198 S CB 0.996 64.178 63.200 -0.030 0.000 0.935 198 S HN 0.662 nan 8.310 nan 0.000 0.551 199 D N 1.348 121.757 120.400 0.014 0.000 2.178 199 D HA 0.030 4.677 4.640 0.012 0.000 0.201 199 D C 2.419 178.692 176.300 -0.045 0.000 0.980 199 D CA 1.752 55.743 54.000 -0.015 0.000 0.842 199 D CB -0.823 40.022 40.800 0.074 0.000 0.948 199 D HN 0.876 nan 8.370 nan 0.000 0.472 200 E N 0.369 120.552 120.200 -0.028 0.000 2.058 200 E HA -0.197 4.160 4.350 0.012 0.000 0.194 200 E C 2.168 178.743 176.600 -0.042 0.000 0.997 200 E CA 1.867 58.248 56.400 -0.032 0.000 0.801 200 E CB -1.365 28.318 29.700 -0.029 0.000 0.746 200 E HN 0.281 nan 8.360 nan 0.000 0.450 201 T N 0.237 114.766 114.554 -0.042 0.000 2.857 201 T HA 0.046 4.403 4.350 0.012 0.000 0.266 201 T C 2.124 176.788 174.700 -0.060 0.000 1.048 201 T CA 1.036 63.111 62.100 -0.042 0.000 1.139 201 T CB -0.262 68.587 68.868 -0.033 0.000 0.874 201 T HN 0.414 nan 8.240 nan 0.000 0.455 202 I N 0.888 121.404 120.570 -0.090 0.000 2.208 202 I HA -0.160 4.017 4.170 0.012 0.000 0.245 202 I C 2.287 178.323 176.117 -0.134 0.000 1.097 202 I CA 0.815 62.031 61.300 -0.141 0.000 1.363 202 I CB -0.317 37.527 38.000 -0.260 0.000 1.051 202 I HN 0.183 nan 8.210 nan 0.000 0.413 203 L N 0.911 122.064 121.223 -0.116 0.000 2.017 203 L HA -0.224 4.123 4.340 0.012 0.000 0.208 203 L C 2.342 179.176 176.870 -0.060 0.000 1.073 203 L CA 1.913 56.701 54.840 -0.087 0.000 0.745 203 L CB -0.734 41.288 42.059 -0.061 0.000 0.894 203 L HN 0.220 nan 8.230 nan 0.000 0.432 204 E N -0.395 119.776 120.200 -0.048 0.000 2.077 204 E HA -0.218 4.140 4.350 0.012 0.000 0.193 204 E C 2.139 178.720 176.600 -0.031 0.000 0.989 204 E CA 1.187 57.567 56.400 -0.034 0.000 0.800 204 E CB -0.320 29.364 29.700 -0.027 0.000 0.746 204 E HN 0.663 nan 8.360 nan 0.000 0.452 205 A N 1.099 123.898 122.820 -0.036 0.000 1.972 205 A HA -0.120 4.207 4.320 0.012 0.000 0.219 205 A C 2.131 179.699 177.584 -0.027 0.000 1.169 205 A CA 0.910 52.931 52.037 -0.026 0.000 0.635 205 A CB -0.468 18.515 19.000 -0.028 0.000 0.810 205 A HN 0.138 nan 8.150 nan 0.000 0.446 206 L N -0.962 120.234 121.223 -0.045 0.000 2.376 206 L HA -0.121 4.226 4.340 0.012 0.000 0.219 206 L C 2.245 179.096 176.870 -0.032 0.000 1.133 206 L CA 0.727 55.542 54.840 -0.042 0.000 0.816 206 L CB -0.278 41.740 42.059 -0.068 0.000 0.933 206 L HN 0.491 nan 8.230 nan 0.000 0.449 207 Q N -0.132 119.650 119.800 -0.030 0.000 2.403 207 Q HA 0.136 4.483 4.340 0.012 0.000 0.203 207 Q C 0.322 176.311 176.000 -0.017 0.000 0.932 207 Q CA -0.044 55.745 55.803 -0.024 0.000 0.945 207 Q CB 0.352 29.076 28.738 -0.024 0.000 1.045 207 Q HN 0.466 nan 8.270 nan 0.000 0.511 208 I N 2.652 123.214 120.570 -0.014 0.000 2.587 208 I HA -0.055 4.122 4.170 0.012 0.000 0.284 208 I C -1.504 174.607 176.117 -0.010 0.000 1.134 208 I CA -1.295 59.999 61.300 -0.009 0.000 1.410 208 I CB 0.718 38.717 38.000 -0.002 0.000 1.392 208 I HN -0.025 nan 8.210 nan 0.000 0.545 209 P HA -0.172 nan 4.420 nan 0.000 0.215 209 P C 0.352 177.644 177.300 -0.013 0.000 1.157 209 P CA 1.222 64.314 63.100 -0.013 0.000 0.874 209 P CB 0.128 31.819 31.700 -0.014 0.000 0.790 210 E N -0.010 120.181 120.200 -0.014 0.000 2.259 210 E HA 0.048 4.405 4.350 0.012 0.000 0.281 210 E C 1.282 177.877 176.600 -0.008 0.000 1.027 210 E CA -0.182 56.208 56.400 -0.017 0.000 0.838 210 E CB 1.414 31.099 29.700 -0.024 0.000 1.066 210 E HN -0.132 nan 8.360 nan 0.000 0.401 211 V N 2.877 122.785 119.914 -0.009 0.000 2.392 211 V HA -0.235 3.893 4.120 0.012 0.000 0.249 211 V C 1.974 178.080 176.094 0.019 0.000 1.059 211 V CA 1.987 64.292 62.300 0.008 0.000 1.051 211 V CB -1.070 30.760 31.823 0.011 0.000 0.658 211 V HN 0.626 nan 8.190 nan 0.000 0.455 212 A N 0.204 123.027 122.820 0.004 0.000 1.930 212 A HA -0.123 4.204 4.320 0.012 0.000 0.217 212 A C 2.226 179.836 177.584 0.043 0.000 1.175 212 A CA 1.785 53.833 52.037 0.019 0.000 0.627 212 A CB -0.618 18.377 19.000 -0.008 0.000 0.815 212 A HN 0.572 nan 8.150 nan 0.000 0.443 213 E N -0.741 119.469 120.200 0.017 0.000 2.106 213 E HA -0.126 4.232 4.350 0.012 0.000 0.192 213 E C 2.428 179.065 176.600 0.062 0.000 0.984 213 E CA 1.038 57.451 56.400 0.021 0.000 0.806 213 E CB -0.707 28.984 29.700 -0.015 0.000 0.750 213 E HN 0.761 nan 8.360 nan 0.000 0.458 214 S N 0.075 115.799 115.700 0.040 0.000 2.356 214 S HA -0.181 4.296 4.470 0.012 0.000 0.223 214 S C 2.218 176.849 174.600 0.051 0.000 1.032 214 S CA 1.389 59.611 58.200 0.036 0.000 1.005 214 S CB -0.446 62.766 63.200 0.020 0.000 0.867 214 S HN 0.495 nan 8.310 nan 0.000 0.449 215 A N 0.245 123.103 122.820 0.063 0.000 1.902 215 A HA -0.120 4.207 4.320 0.012 0.000 0.217 215 A C 1.925 179.549 177.584 0.067 0.000 1.181 215 A CA 2.123 54.197 52.037 0.062 0.000 0.623 215 A CB -1.342 17.701 19.000 0.073 0.000 0.818 215 A HN 0.842 nan 8.150 nan 0.000 0.443 216 H N -0.674 118.401 119.070 0.008 0.000 2.319 216 H HA -0.159 4.404 4.556 0.012 0.000 0.299 216 H C 2.265 177.594 175.328 0.002 0.000 1.092 216 H CA 2.139 58.190 56.048 0.005 0.000 1.302 216 H CB -0.004 29.759 29.762 0.001 0.000 1.373 216 H HN 0.354 nan 8.280 nan 0.000 0.497 217 R N 0.534 121.123 120.500 0.148 0.000 2.081 217 R HA -0.070 4.277 4.340 0.012 0.000 0.235 217 R C 2.336 178.635 176.300 -0.003 0.000 1.131 217 R CA 1.601 57.750 56.100 0.081 0.000 0.960 217 R CB -0.743 29.599 30.300 0.070 0.000 0.856 217 R HN 0.472 nan 8.270 nan 0.000 0.436 218 L N -0.143 121.075 121.223 -0.009 0.000 2.046 218 L HA -0.187 4.160 4.340 0.012 0.000 0.208 218 L C 2.114 178.958 176.870 -0.044 0.000 1.077 218 L CA 0.924 55.749 54.840 -0.026 0.000 0.747 218 L CB -0.475 41.574 42.059 -0.017 0.000 0.896 218 L HN 0.195 nan 8.230 nan 0.000 0.432 219 I N -0.212 120.313 120.570 -0.076 0.000 2.252 219 I HA -0.266 3.911 4.170 0.012 0.000 0.245 219 I C 2.525 178.572 176.117 -0.117 0.000 1.102 219 I CA 1.407 62.647 61.300 -0.100 0.000 1.385 219 I CB -1.101 36.814 38.000 -0.142 0.000 1.064 219 I HN 0.423 nan 8.210 nan 0.000 0.414 220 E N 1.089 121.191 120.200 -0.163 0.000 2.058 220 E HA -0.220 4.137 4.350 0.012 0.000 0.194 220 E C 2.422 178.992 176.600 -0.050 0.000 0.997 220 E CA 1.229 57.561 56.400 -0.114 0.000 0.801 220 E CB -0.006 29.646 29.700 -0.080 0.000 0.746 220 E HN 0.429 nan 8.360 nan 0.000 0.450 221 L N 0.117 121.318 121.223 -0.036 0.000 2.093 221 L HA -0.135 4.212 4.340 0.012 0.000 0.208 221 L C 2.606 179.465 176.870 -0.018 0.000 1.085 221 L CA 0.940 55.767 54.840 -0.020 0.000 0.755 221 L CB -0.369 41.680 42.059 -0.018 0.000 0.904 221 L HN 0.164 nan 8.230 nan 0.000 0.435 222 A N 0.143 122.950 122.820 -0.022 0.000 1.898 222 A HA -0.123 4.204 4.320 0.012 0.000 0.216 222 A C 2.227 179.804 177.584 -0.012 0.000 1.181 222 A CA 1.255 53.285 52.037 -0.012 0.000 0.620 222 A CB -0.616 18.378 19.000 -0.010 0.000 0.819 222 A HN 0.353 nan 8.150 nan 0.000 0.442 223 L N -1.096 120.114 121.223 -0.023 0.000 2.201 223 L HA -0.118 4.229 4.340 0.012 0.000 0.212 223 L C 2.743 179.606 176.870 -0.011 0.000 1.105 223 L CA 0.823 55.652 54.840 -0.019 0.000 0.775 223 L CB -0.465 41.576 42.059 -0.030 0.000 0.913 223 L HN 0.343 nan 8.230 nan 0.000 0.440 224 R N 0.120 120.613 120.500 -0.011 0.000 2.148 224 R HA -0.036 4.311 4.340 0.012 0.000 0.223 224 R C 2.000 178.299 176.300 -0.002 0.000 1.088 224 R CA 1.124 57.221 56.100 -0.005 0.000 0.985 224 R CB -0.417 29.881 30.300 -0.005 0.000 0.880 224 R HN 0.353 nan 8.270 nan 0.000 0.451 225 G N -0.662 108.138 108.800 -0.001 0.000 3.124 225 G HA2 0.154 4.121 3.960 0.012 0.000 0.212 225 G HA3 0.154 4.121 3.960 0.012 0.000 0.212 225 G C 0.838 175.741 174.900 0.005 0.000 1.181 225 G CA 0.598 45.700 45.100 0.003 0.000 0.803 225 G HN 0.464 nan 8.290 nan 0.000 0.529 226 G N -1.216 107.585 108.800 0.003 0.000 2.278 226 G HA2 0.157 4.124 3.960 0.012 0.000 0.210 226 G HA3 0.157 4.124 3.960 0.012 0.000 0.210 226 G C 1.090 175.992 174.900 0.003 0.000 1.000 226 G CA 0.630 45.732 45.100 0.004 0.000 0.635 226 G HN 1.793 nan 8.290 nan 0.000 0.495 227 G N 0.778 109.579 108.800 0.002 0.000 2.366 227 G HA2 -0.093 3.874 3.960 0.012 0.000 0.299 227 G HA3 -0.093 3.874 3.960 0.012 0.000 0.299 227 G C -0.412 174.491 174.900 0.005 0.000 1.020 227 G CA 0.828 45.929 45.100 0.001 0.000 1.026 227 G HN 0.916 nan 8.290 nan 0.000 0.512 228 P HA 0.019 nan 4.420 nan 0.000 0.223 228 P C 0.474 177.780 177.300 0.010 0.000 1.151 228 P CA 1.418 64.524 63.100 0.010 0.000 0.787 228 P CB 0.552 32.261 31.700 0.015 0.000 0.788 229 D N -1.188 119.219 120.400 0.012 0.000 2.523 229 D HA 0.212 4.859 4.640 0.012 0.000 0.236 229 D C -0.734 175.573 176.300 0.012 0.000 1.094 229 D CA -1.018 52.990 54.000 0.013 0.000 0.942 229 D CB 0.881 41.693 40.800 0.020 0.000 1.447 229 D HN -0.197 nan 8.370 nan 0.000 0.479 230 N N -0.082 118.625 118.700 0.013 0.000 2.356 230 N HA 0.199 4.946 4.740 0.012 0.000 0.252 230 N C -0.711 174.809 175.510 0.018 0.000 1.241 230 N CA 0.094 53.153 53.050 0.014 0.000 0.861 230 N CB 1.017 39.513 38.487 0.016 0.000 1.075 230 N HN 0.081 nan 8.380 nan 0.000 0.461 231 V N 2.446 122.368 119.914 0.014 0.000 2.531 231 V HA 0.478 4.605 4.120 0.012 0.000 0.301 231 V C -0.826 175.279 176.094 0.018 0.000 1.034 231 V CA -0.094 62.217 62.300 0.017 0.000 0.865 231 V CB 1.842 33.670 31.823 0.007 0.000 0.995 231 V HN 0.689 nan 8.190 nan 0.000 0.424 232 T N 6.084 120.656 114.554 0.030 0.000 2.893 232 T HA 0.725 5.082 4.350 0.012 0.000 0.293 232 T C -0.775 173.953 174.700 0.046 0.000 1.027 232 T CA -0.389 61.731 62.100 0.035 0.000 0.988 232 T CB 1.661 70.552 68.868 0.039 0.000 1.043 232 T HN 1.204 nan 8.240 nan 0.000 0.461 233 V N -0.164 119.778 119.914 0.047 0.000 3.007 233 V HA 0.972 5.099 4.120 0.012 0.000 0.311 233 V C -1.279 174.857 176.094 0.070 0.000 1.120 233 V CA -0.934 61.402 62.300 0.060 0.000 0.980 233 V CB 2.030 33.882 31.823 0.048 0.000 1.033 233 V HN 0.650 nan 8.190 nan 0.000 0.429 234 V N 3.233 123.200 119.914 0.087 0.000 2.525 234 V HA 0.586 4.713 4.120 0.012 0.000 0.299 234 V C -0.345 175.826 176.094 0.128 0.000 1.034 234 V CA -0.472 61.888 62.300 0.101 0.000 0.863 234 V CB 1.643 33.513 31.823 0.079 0.000 0.999 234 V HN 0.830 nan 8.190 nan 0.000 0.423 235 V N 3.748 123.743 119.914 0.134 0.000 2.398 235 V HA 0.908 5.035 4.120 0.012 0.000 0.286 235 V C 0.280 176.474 176.094 0.166 0.000 1.026 235 V CA -0.286 62.094 62.300 0.133 0.000 0.868 235 V CB 1.591 33.467 31.823 0.088 0.000 0.982 235 V HN 1.040 nan 8.190 nan 0.000 0.443 236 A N 3.522 126.456 122.820 0.189 0.000 2.422 236 A HA 0.785 5.112 4.320 0.012 0.000 0.302 236 A C -1.342 176.335 177.584 0.154 0.000 1.041 236 A CA -0.649 51.500 52.037 0.187 0.000 0.708 236 A CB 1.449 20.575 19.000 0.210 0.000 1.257 236 A HN 0.680 nan 8.150 nan 0.000 0.414 237 D N 1.398 121.841 120.400 0.071 0.000 2.185 237 D HA 0.513 5.160 4.640 0.012 0.000 0.247 237 D C -0.525 175.756 176.300 -0.030 0.000 1.027 237 D CA 0.045 54.062 54.000 0.028 0.000 0.861 237 D CB 1.681 42.480 40.800 -0.002 0.000 1.202 237 D HN 0.436 nan 8.370 nan 0.000 0.453 238 L N 2.234 123.439 121.223 -0.031 0.000 2.264 238 L HA 0.374 4.721 4.340 0.012 0.000 0.289 238 L C 0.531 177.337 176.870 -0.107 0.000 1.044 238 L CA -0.317 54.461 54.840 -0.104 0.000 0.807 238 L CB 0.819 42.840 42.059 -0.063 0.000 1.192 238 L HN 0.213 nan 8.230 nan 0.000 0.425 239 E N 1.456 121.580 120.200 -0.125 0.000 2.359 239 E HA 0.458 4.815 4.350 0.012 0.000 0.266 239 E C -0.976 175.535 176.600 -0.148 0.000 0.920 239 E CA -0.994 55.337 56.400 -0.114 0.000 0.788 239 E CB 2.164 31.836 29.700 -0.047 0.000 1.279 239 E HN 0.440 nan 8.360 nan 0.000 0.438 240 H N 0.000 119.066 119.070 -0.007 0.000 2.539 240 H HA 0.000 4.561 4.556 0.008 0.000 0.296 240 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 240 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 240 H HN 0.000 nan 8.280 nan 0.000 0.496