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 1u63_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDREALLQAV KEARELAKPR NFTQSFEFIA TLKEIDXRKP ENRIKTEVVL DATA SEQUENCE PHGRGKEAKI AVIGTGDLAK QAEELGLTVI RKEEIEELGK NKRKLRKIAK DATA SEQUENCE AHDFFIAQAD LXPLIGRYXG VILGPRGKXP KPVPANANIK PLVERLKKTV DATA SEQUENCE VINTRDKPYF QVLVGNEKXT DEQIVDNIEA VLNVVAKKYE KGLYHIKDAY DATA SEQUENCE VKLTXGPAVK VKKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 D N 3.064 123.465 120.400 0.002 0.000 2.378 2 D HA -0.125 4.515 4.640 -0.000 0.000 0.222 2 D C 1.537 177.842 176.300 0.009 0.000 0.980 2 D CA 1.114 55.118 54.000 0.007 0.000 0.907 2 D CB -0.286 40.523 40.800 0.015 0.000 0.899 2 D HN 0.702 nan 8.370 nan 0.000 0.527 3 R N 1.364 121.865 120.500 0.003 0.000 2.226 3 R HA -0.190 4.150 4.340 -0.000 0.000 0.246 3 R C 1.546 177.844 176.300 -0.002 0.000 1.161 3 R CA 1.373 57.471 56.100 -0.004 0.000 0.997 3 R CB -0.670 29.619 30.300 -0.017 0.000 0.870 3 R HN 0.069 nan 8.270 nan 0.000 0.465 4 E N 0.422 120.622 120.200 -0.001 0.000 2.331 4 E HA -0.114 4.236 4.350 -0.000 0.000 0.199 4 E C 1.800 178.405 176.600 0.008 0.000 1.008 4 E CA 1.490 57.890 56.400 0.000 0.000 0.843 4 E CB -0.012 29.688 29.700 0.000 0.000 0.761 4 E HN 0.603 nan 8.360 nan 0.000 0.507 5 A N -0.281 122.548 122.820 0.014 0.000 1.887 5 A HA -0.008 4.311 4.320 -0.000 0.000 0.212 5 A C 1.863 179.469 177.584 0.037 0.000 1.198 5 A CA 0.337 52.389 52.037 0.025 0.000 0.628 5 A CB -0.349 18.666 19.000 0.026 0.000 0.847 5 A HN 0.158 nan 8.150 nan 0.000 0.449 6 L N -0.244 121.001 121.223 0.037 0.000 2.081 6 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 6 L C 2.400 179.295 176.870 0.042 0.000 1.080 6 L CA 1.551 56.423 54.840 0.053 0.000 0.754 6 L CB -0.639 41.436 42.059 0.026 0.000 0.893 6 L HN 0.495 nan 8.230 nan 0.000 0.433 7 L N -1.322 119.911 121.223 0.017 0.000 2.044 7 L HA -0.219 4.121 4.340 -0.000 0.000 0.205 7 L C 2.644 179.530 176.870 0.025 0.000 1.075 7 L CA 1.078 55.922 54.840 0.007 0.000 0.747 7 L CB -0.246 41.805 42.059 -0.012 0.000 0.903 7 L HN 0.357 nan 8.230 nan 0.000 0.435 8 Q N 0.614 120.431 119.800 0.027 0.000 2.030 8 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 8 Q C 2.027 178.057 176.000 0.050 0.000 0.986 8 Q CA 2.642 58.465 55.803 0.033 0.000 0.843 8 Q CB -0.769 27.986 28.738 0.028 0.000 0.904 8 Q HN 0.497 nan 8.270 nan 0.000 0.420 9 A N 0.126 122.983 122.820 0.061 0.000 1.869 9 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 9 A C 2.376 180.023 177.584 0.105 0.000 1.203 9 A CA 2.427 54.514 52.037 0.084 0.000 0.638 9 A CB -1.268 17.791 19.000 0.100 0.000 0.831 9 A HN 0.312 nan 8.150 nan 0.000 0.450 10 V N 1.307 121.287 119.914 0.110 0.000 2.221 10 V HA -0.298 3.822 4.120 -0.000 0.000 0.242 10 V C 2.560 178.727 176.094 0.122 0.000 1.041 10 V CA 2.549 64.933 62.300 0.139 0.000 0.995 10 V CB -0.865 31.022 31.823 0.107 0.000 0.635 10 V HN 0.887 nan 8.190 nan 0.000 0.448 11 K N 0.270 120.714 120.400 0.072 0.000 2.304 11 K HA -0.310 4.010 4.320 -0.000 0.000 0.204 11 K C 1.724 178.364 176.600 0.065 0.000 1.044 11 K CA 2.539 58.861 56.287 0.059 0.000 0.932 11 K CB -0.243 32.274 32.500 0.029 0.000 0.735 11 K HN 0.486 nan 8.250 nan 0.000 0.468 12 E N 0.370 120.610 120.200 0.067 0.000 2.127 12 E HA 0.142 4.491 4.350 -0.000 0.000 0.191 12 E C 2.000 178.639 176.600 0.065 0.000 0.964 12 E CA 0.805 57.239 56.400 0.056 0.000 0.832 12 E CB -0.031 29.698 29.700 0.048 0.000 0.790 12 E HN 0.394 nan 8.360 nan 0.000 0.465 13 A N 1.381 124.252 122.820 0.085 0.000 1.985 13 A HA -0.365 3.955 4.320 -0.000 0.000 0.223 13 A C 2.010 179.631 177.584 0.061 0.000 1.189 13 A CA 2.087 54.175 52.037 0.084 0.000 0.658 13 A CB -0.685 18.392 19.000 0.130 0.000 0.820 13 A HN 0.166 nan 8.150 nan 0.000 0.464 14 R N -1.116 119.438 120.500 0.090 0.000 2.103 14 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 14 R C 1.974 178.286 176.300 0.021 0.000 1.142 14 R CA 1.670 57.807 56.100 0.063 0.000 0.960 14 R CB -0.233 30.131 30.300 0.107 0.000 0.858 14 R HN 0.618 nan 8.270 nan 0.000 0.439 15 E N 0.445 120.661 120.200 0.026 0.000 2.511 15 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 15 E C 0.603 177.207 176.600 0.006 0.000 1.066 15 E CA 0.393 56.802 56.400 0.014 0.000 0.871 15 E CB 0.154 29.864 29.700 0.018 0.000 0.863 15 E HN 0.116 nan 8.360 nan 0.000 0.520 16 L N -0.249 120.976 121.223 0.003 0.000 2.592 16 L HA 0.373 4.713 4.340 -0.000 0.000 0.227 16 L C 0.423 177.283 176.870 -0.018 0.000 1.127 16 L CA 0.136 54.974 54.840 -0.002 0.000 0.884 16 L CB -0.022 42.040 42.059 0.005 0.000 1.065 16 L HN 0.067 nan 8.230 nan 0.000 0.457 17 A N -0.403 122.399 122.820 -0.030 0.000 2.335 17 A HA 0.598 4.918 4.320 -0.000 0.000 0.304 17 A C -0.083 177.485 177.584 -0.027 0.000 1.118 17 A CA -0.713 51.298 52.037 -0.043 0.000 0.757 17 A CB 0.946 19.890 19.000 -0.093 0.000 1.188 17 A HN -0.137 nan 8.150 nan 0.000 0.460 18 K N 2.128 122.523 120.400 -0.009 0.000 2.295 18 K HA 0.262 4.581 4.320 -0.000 0.000 0.270 18 K C -2.567 174.036 176.600 0.007 0.000 1.011 18 K CA -1.763 54.525 56.287 0.002 0.000 0.953 18 K CB 0.140 32.647 32.500 0.011 0.000 0.956 18 K HN 0.379 nan 8.250 nan 0.000 0.477 19 P HA -0.047 nan 4.420 nan 0.000 0.257 19 P C -0.160 177.165 177.300 0.041 0.000 1.162 19 P CA 0.628 63.736 63.100 0.012 0.000 0.762 19 P CB 0.458 32.167 31.700 0.015 0.000 0.753 20 R N 2.959 123.494 120.500 0.058 0.000 2.758 20 R HA 0.301 4.641 4.340 -0.000 0.000 0.265 20 R C 1.451 177.875 176.300 0.208 0.000 1.016 20 R CA -0.725 55.481 56.100 0.177 0.000 1.040 20 R CB 0.722 31.223 30.300 0.336 0.000 1.152 20 R HN 0.404 nan 8.270 nan 0.000 0.503 21 N N 0.918 119.790 118.700 0.287 0.000 2.270 21 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 21 N C 0.633 176.328 175.510 0.308 0.000 1.016 21 N CA 1.063 54.245 53.050 0.219 0.000 0.870 21 N CB 0.063 38.617 38.487 0.112 0.000 0.979 21 N HN 0.406 nan 8.380 nan 0.000 0.431 22 F N 0.780 120.726 119.950 -0.006 0.000 2.410 22 F HA 0.453 4.979 4.527 -0.001 0.000 0.324 22 F C 0.459 176.257 175.800 -0.002 0.000 1.093 22 F CA -1.344 56.654 58.000 -0.003 0.000 1.028 22 F CB 0.401 39.397 39.000 -0.006 0.000 1.309 22 F HN -0.284 nan 8.300 nan 0.000 0.499 23 T N 0.163 114.591 114.554 -0.210 0.000 2.747 23 T HA 0.231 4.581 4.350 -0.000 0.000 0.301 23 T C -0.444 173.897 174.700 -0.598 0.000 0.952 23 T CA -0.883 61.010 62.100 -0.345 0.000 0.983 23 T CB 0.605 69.398 68.868 -0.125 0.000 0.930 23 T HN 0.646 nan 8.240 nan 0.000 0.494 24 Q N 2.527 121.855 119.800 -0.787 0.000 2.333 24 Q HA 0.181 4.521 4.340 -0.000 0.000 0.299 24 Q C 0.227 176.024 176.000 -0.339 0.000 1.067 24 Q CA 0.002 55.391 55.803 -0.690 0.000 0.943 24 Q CB 0.412 28.838 28.738 -0.521 0.000 1.233 24 Q HN 0.646 nan 8.270 nan 0.000 0.401 25 S N 0.477 116.038 115.700 -0.231 0.000 2.730 25 S HA 0.651 5.121 4.470 -0.000 0.000 0.284 25 S C -0.846 173.695 174.600 -0.100 0.000 1.153 25 S CA -0.632 57.542 58.200 -0.044 0.000 0.995 25 S CB 0.512 63.722 63.200 0.017 0.000 1.058 25 S HN 0.387 nan 8.310 nan 0.000 0.552 26 F N 1.041 120.989 119.950 -0.003 0.000 2.541 26 F HA 0.554 5.081 4.527 -0.001 0.000 0.331 26 F C 0.223 176.058 175.800 0.058 0.000 1.057 26 F CA -0.471 57.545 58.000 0.026 0.000 0.975 26 F CB 1.652 40.669 39.000 0.029 0.000 1.246 26 F HN 0.590 nan 8.300 nan 0.000 0.484 27 E N 1.011 121.395 120.200 0.307 0.000 2.400 27 E HA 0.310 4.660 4.350 -0.000 0.000 0.285 27 E C -2.161 174.630 176.600 0.319 0.000 1.005 27 E CA -0.823 55.729 56.400 0.252 0.000 0.816 27 E CB 2.043 31.831 29.700 0.146 0.000 1.220 27 E HN 0.384 nan 8.360 nan 0.000 0.426 28 F N 2.898 122.949 119.950 0.168 0.000 2.450 28 F HA 0.654 5.181 4.527 -0.000 0.000 0.332 28 F C -1.118 174.816 175.800 0.223 0.000 1.093 28 F CA -0.950 57.167 58.000 0.195 0.000 1.003 28 F CB 1.137 40.256 39.000 0.198 0.000 1.151 28 F HN 0.468 nan 8.300 nan 0.000 0.474 29 I N 5.347 125.563 120.570 -0.591 0.000 2.439 29 I HA 0.684 4.854 4.170 -0.000 0.000 0.285 29 I C -0.761 174.877 176.117 -0.798 0.000 1.021 29 I CA -0.807 60.223 61.300 -0.450 0.000 1.091 29 I CB 1.360 39.309 38.000 -0.085 0.000 1.242 29 I HN 0.726 nan 8.210 nan 0.000 0.439 30 A N 4.135 126.452 122.820 -0.838 0.000 2.380 30 A HA 0.965 5.284 4.320 -0.000 0.000 0.315 30 A C -0.088 177.102 177.584 -0.657 0.000 1.101 30 A CA -0.522 51.037 52.037 -0.797 0.000 0.771 30 A CB 1.660 20.194 19.000 -0.778 0.000 1.287 30 A HN 0.710 nan 8.150 nan 0.000 0.436 31 T N -0.606 113.714 114.554 -0.390 0.000 2.905 31 T HA 0.779 5.129 4.350 -0.000 0.000 0.283 31 T C 0.196 174.762 174.700 -0.224 0.000 1.031 31 T CA -0.674 61.289 62.100 -0.228 0.000 1.002 31 T CB 0.707 69.496 68.868 -0.132 0.000 1.200 31 T HN 0.468 nan 8.240 nan 0.000 0.560 32 L N -0.181 120.951 121.223 -0.152 0.000 2.558 32 L HA 0.802 5.142 4.340 -0.000 0.000 0.260 32 L C -0.390 176.344 176.870 -0.228 0.000 1.130 32 L CA -1.218 53.527 54.840 -0.158 0.000 1.049 32 L CB 1.422 43.431 42.059 -0.083 0.000 1.758 32 L HN 0.865 nan 8.230 nan 0.000 0.555 33 K N -0.103 120.106 120.400 -0.318 0.000 2.768 33 K HA 0.062 4.382 4.320 -0.000 0.000 0.283 33 K C -1.314 174.968 176.600 -0.530 0.000 1.078 33 K CA -0.485 55.568 56.287 -0.390 0.000 0.920 33 K CB 1.031 33.255 32.500 -0.458 0.000 1.390 33 K HN 0.609 nan 8.250 nan 0.000 0.389 34 E N 1.563 121.588 120.200 -0.291 0.000 2.328 34 E HA -0.220 4.129 4.350 -0.000 0.000 0.233 34 E C -0.971 175.613 176.600 -0.027 0.000 1.219 34 E CA 1.250 57.566 56.400 -0.140 0.000 0.717 34 E CB -1.381 28.299 29.700 -0.034 0.000 1.210 34 E HN 0.355 nan 8.360 nan 0.000 0.381 35 I N 0.016 120.551 120.570 -0.058 0.000 2.512 35 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 35 I C 0.306 176.404 176.117 -0.033 0.000 1.069 35 I CA -0.745 60.545 61.300 -0.016 0.000 1.056 35 I CB 1.678 39.690 38.000 0.021 0.000 1.229 35 I HN -0.157 nan 8.210 nan 0.000 0.429 39 K N 2.680 123.083 120.400 0.006 0.000 2.138 39 K HA 0.372 4.692 4.320 -0.000 0.000 0.263 39 K C -2.036 174.577 176.600 0.022 0.000 0.965 39 K CA -2.190 54.104 56.287 0.011 0.000 0.868 39 K CB 1.819 34.320 32.500 0.002 0.000 1.083 39 K HN -0.274 nan 8.250 nan 0.000 0.443 40 P HA -0.085 nan 4.420 nan 0.000 0.237 40 P C -0.221 177.113 177.300 0.056 0.000 1.178 40 P CA 0.582 63.708 63.100 0.043 0.000 0.766 40 P CB 0.247 31.970 31.700 0.039 0.000 0.876 41 E N 0.544 120.777 120.200 0.054 0.000 2.072 41 E HA -0.241 4.109 4.350 -0.000 0.000 0.218 41 E C 0.781 177.455 176.600 0.122 0.000 1.051 41 E CA 1.367 57.817 56.400 0.084 0.000 0.880 41 E CB -1.129 28.606 29.700 0.058 0.000 0.783 41 E HN 0.271 nan 8.360 nan 0.000 0.473 42 N N -0.114 118.651 118.700 0.109 0.000 2.491 42 N HA 0.344 5.084 4.740 -0.000 0.000 0.274 42 N C -1.536 174.043 175.510 0.116 0.000 1.023 42 N CA -0.476 52.664 53.050 0.151 0.000 0.902 42 N CB 0.767 39.392 38.487 0.230 0.000 1.267 42 N HN 0.029 nan 8.380 nan 0.000 0.503 43 R N 4.696 125.267 120.500 0.118 0.000 2.983 43 R HA 0.166 4.506 4.340 -0.000 0.000 0.290 43 R C -1.077 175.295 176.300 0.120 0.000 1.327 43 R CA -0.596 55.576 56.100 0.120 0.000 1.062 43 R CB 0.337 30.697 30.300 0.100 0.000 1.307 43 R HN 0.459 nan 8.270 nan 0.000 0.389 44 I N 4.810 125.466 120.570 0.143 0.000 3.153 44 I HA -0.179 3.991 4.170 -0.000 0.000 0.330 44 I C 0.040 176.204 176.117 0.078 0.000 1.198 44 I CA 1.198 62.567 61.300 0.115 0.000 1.475 44 I CB 0.043 38.126 38.000 0.138 0.000 1.295 44 I HN 0.475 nan 8.210 nan 0.000 0.540 45 K N 3.418 123.846 120.400 0.046 0.000 2.589 45 K HA 0.588 4.908 4.320 -0.000 0.000 0.298 45 K C -1.155 175.460 176.600 0.025 0.000 1.136 45 K CA -0.650 55.658 56.287 0.036 0.000 1.020 45 K CB 0.560 33.091 32.500 0.051 0.000 1.345 45 K HN 0.785 nan 8.250 nan 0.000 0.478 46 T N -0.371 114.188 114.554 0.009 0.000 2.717 46 T HA 0.479 4.829 4.350 -0.000 0.000 0.315 46 T C -1.625 173.078 174.700 0.005 0.000 1.746 46 T CA -0.984 61.120 62.100 0.008 0.000 1.001 46 T CB 1.652 70.518 68.868 -0.003 0.000 1.673 46 T HN 0.531 nan 8.240 nan 0.000 0.498 47 E N 0.581 120.786 120.200 0.009 0.000 2.409 47 E HA 0.506 4.856 4.350 -0.000 0.000 0.259 47 E C -1.602 174.993 176.600 -0.008 0.000 0.932 47 E CA -0.796 55.616 56.400 0.020 0.000 0.809 47 E CB 1.601 31.331 29.700 0.051 0.000 1.341 47 E HN 0.445 nan 8.360 nan 0.000 0.405 48 V N 3.462 123.368 119.914 -0.014 0.000 2.328 48 V HA 0.110 4.230 4.120 -0.000 0.000 0.278 48 V C 0.543 176.628 176.094 -0.016 0.000 1.021 48 V CA -0.806 61.482 62.300 -0.020 0.000 0.838 48 V CB 1.567 33.377 31.823 -0.022 0.000 0.999 48 V HN 0.584 nan 8.190 nan 0.000 0.447 49 V N 6.964 126.865 119.914 -0.023 0.000 3.005 49 V HA -0.147 3.973 4.120 -0.000 0.000 0.287 49 V C 0.381 176.471 176.094 -0.007 0.000 1.344 49 V CA 0.732 63.020 62.300 -0.019 0.000 1.410 49 V CB -0.039 31.766 31.823 -0.030 0.000 0.913 49 V HN 0.573 nan 8.190 nan 0.000 0.525 50 L N 6.638 127.865 121.223 0.005 0.000 2.272 50 L HA 0.286 4.625 4.340 -0.000 0.000 0.289 50 L C -1.384 175.499 176.870 0.021 0.000 1.032 50 L CA -1.584 53.266 54.840 0.017 0.000 0.810 50 L CB 1.279 43.355 42.059 0.029 0.000 1.205 50 L HN 0.451 nan 8.230 nan 0.000 0.422 51 P HA -0.221 nan 4.420 nan 0.000 0.214 51 P C 1.278 178.560 177.300 -0.030 0.000 1.172 51 P CA 1.669 64.772 63.100 0.005 0.000 0.925 51 P CB 0.100 31.841 31.700 0.069 0.000 0.793 52 H N -1.887 117.163 119.070 -0.034 0.000 2.502 52 H HA 0.127 4.683 4.556 -0.000 0.000 0.283 52 H C 1.407 176.720 175.328 -0.025 0.000 1.015 52 H CA 0.878 56.907 56.048 -0.032 0.000 1.298 52 H CB -0.151 29.586 29.762 -0.043 0.000 1.411 52 H HN 0.200 nan 8.280 nan 0.000 0.556 53 G N 0.952 109.806 108.800 0.091 0.000 2.527 53 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.227 53 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.227 53 G C -0.020 174.911 174.900 0.052 0.000 1.291 53 G CA 0.058 45.190 45.100 0.054 0.000 0.904 53 G HN 0.409 nan 8.290 nan 0.000 0.577 54 R N -1.342 119.188 120.500 0.049 0.000 3.310 54 R HA 0.710 5.050 4.340 -0.000 0.000 0.214 54 R C 1.783 178.109 176.300 0.045 0.000 1.680 54 R CA -0.131 55.999 56.100 0.050 0.000 0.927 54 R CB -0.051 30.286 30.300 0.062 0.000 2.186 54 R HN 1.018 nan 8.270 nan 0.000 0.538 55 G N 0.221 109.049 108.800 0.048 0.000 2.748 55 G HA2 0.092 4.051 3.960 -0.000 0.000 0.204 55 G HA3 0.092 4.051 3.960 -0.000 0.000 0.204 55 G C -0.260 174.661 174.900 0.035 0.000 1.095 55 G CA -0.151 44.973 45.100 0.039 0.000 0.775 55 G HN 0.091 nan 8.290 nan 0.000 0.531 56 K N 2.273 122.697 120.400 0.040 0.000 2.307 56 K HA 0.449 4.769 4.320 -0.000 0.000 0.263 56 K C -1.233 175.392 176.600 0.042 0.000 0.973 56 K CA -0.551 55.757 56.287 0.035 0.000 0.846 56 K CB 2.297 34.818 32.500 0.035 0.000 1.100 56 K HN 0.001 nan 8.250 nan 0.000 0.438 57 E N 1.671 121.892 120.200 0.036 0.000 2.324 57 E HA 0.191 4.541 4.350 -0.000 0.000 0.271 57 E C 0.108 176.743 176.600 0.058 0.000 1.028 57 E CA -0.171 56.255 56.400 0.043 0.000 0.890 57 E CB 0.359 30.076 29.700 0.028 0.000 1.004 57 E HN 0.609 nan 8.360 nan 0.000 0.431 58 A N 4.226 127.107 122.820 0.100 0.000 2.642 58 A HA -0.085 4.235 4.320 -0.000 0.000 0.228 58 A C -0.034 177.613 177.584 0.104 0.000 1.045 58 A CA 0.218 52.346 52.037 0.152 0.000 0.760 58 A CB 0.137 19.338 19.000 0.336 0.000 0.958 58 A HN 0.318 nan 8.150 nan 0.000 0.505 59 K N 2.162 122.604 120.400 0.069 0.000 2.262 59 K HA 0.410 4.730 4.320 -0.000 0.000 0.282 59 K C -0.334 176.317 176.600 0.086 0.000 1.066 59 K CA -0.263 56.033 56.287 0.014 0.000 0.901 59 K CB 0.601 33.032 32.500 -0.116 0.000 1.089 59 K HN 0.470 nan 8.250 nan 0.000 0.476 60 I N 1.439 122.054 120.570 0.076 0.000 2.460 60 I HA 0.510 4.680 4.170 -0.000 0.000 0.298 60 I C 0.181 176.275 176.117 -0.038 0.000 0.989 60 I CA -1.304 60.012 61.300 0.026 0.000 1.173 60 I CB 1.170 39.180 38.000 0.016 0.000 1.338 60 I HN 0.498 nan 8.210 nan 0.000 0.456 61 A N 5.533 128.156 122.820 -0.328 0.000 2.374 61 A HA 0.759 5.079 4.320 -0.000 0.000 0.305 61 A C -0.686 176.708 177.584 -0.318 0.000 1.053 61 A CA -0.588 51.151 52.037 -0.495 0.000 0.726 61 A CB 1.720 19.948 19.000 -1.286 0.000 1.229 61 A HN 0.623 nan 8.150 nan 0.000 0.431 62 V N 0.520 120.339 119.914 -0.158 0.000 2.417 62 V HA 0.733 4.852 4.120 -0.000 0.000 0.291 62 V C -0.503 175.575 176.094 -0.026 0.000 1.024 62 V CA -0.511 61.749 62.300 -0.066 0.000 0.861 62 V CB 0.973 32.774 31.823 -0.037 0.000 0.985 62 V HN 0.618 nan 8.190 nan 0.000 0.436 63 I N 5.539 126.119 120.570 0.017 0.000 2.361 63 I HA 0.811 4.981 4.170 -0.000 0.000 0.282 63 I C 0.789 176.919 176.117 0.022 0.000 1.075 63 I CA 0.129 61.452 61.300 0.037 0.000 1.205 63 I CB 0.619 38.670 38.000 0.085 0.000 1.406 63 I HN 0.992 nan 8.210 nan 0.000 0.481 64 G N 3.411 112.216 108.800 0.009 0.000 2.650 64 G HA2 0.761 4.721 3.960 -0.000 0.000 0.310 64 G HA3 0.761 4.721 3.960 -0.000 0.000 0.310 64 G C -0.939 173.960 174.900 -0.001 0.000 1.270 64 G CA -0.191 44.912 45.100 0.004 0.000 0.810 64 G HN 0.398 nan 8.290 nan 0.000 0.493 65 T N -3.986 110.566 114.554 -0.003 0.000 2.787 65 T HA 0.713 5.063 4.350 -0.000 0.000 0.297 65 T C 1.170 175.868 174.700 -0.004 0.000 1.221 65 T CA 0.627 62.725 62.100 -0.004 0.000 1.006 65 T CB 1.254 70.118 68.868 -0.007 0.000 1.328 65 T HN 2.531 nan 8.240 nan 0.000 0.509 66 G N 1.542 110.340 108.800 -0.004 0.000 2.690 66 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.334 66 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.334 66 G C 0.615 175.513 174.900 -0.003 0.000 1.250 66 G CA 1.216 46.313 45.100 -0.004 0.000 0.994 66 G HN 0.863 nan 8.290 nan 0.000 0.549 67 D N 0.098 120.495 120.400 -0.004 0.000 2.097 67 D HA -0.013 4.627 4.640 -0.000 0.000 0.197 67 D C 2.535 178.832 176.300 -0.004 0.000 0.984 67 D CA 1.419 55.417 54.000 -0.004 0.000 0.826 67 D CB -0.404 40.393 40.800 -0.004 0.000 0.973 67 D HN 0.345 nan 8.370 nan 0.000 0.460 68 L N 1.112 122.332 121.223 -0.004 0.000 2.012 68 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 68 L C 2.050 178.917 176.870 -0.005 0.000 1.073 68 L CA 2.045 56.882 54.840 -0.005 0.000 0.748 68 L CB -1.074 40.983 42.059 -0.004 0.000 0.891 68 L HN -0.014 nan 8.230 nan 0.000 0.431 69 A N -0.186 122.632 122.820 -0.004 0.000 1.842 69 A HA -0.328 3.992 4.320 -0.000 0.000 0.217 69 A C 2.300 179.881 177.584 -0.004 0.000 1.206 69 A CA 2.478 54.512 52.037 -0.004 0.000 0.630 69 A CB -0.860 18.138 19.000 -0.003 0.000 0.839 69 A HN 0.537 nan 8.150 nan 0.000 0.447 70 K N -1.064 119.334 120.400 -0.003 0.000 2.023 70 K HA -0.349 3.971 4.320 -0.000 0.000 0.227 70 K C 2.328 178.925 176.600 -0.004 0.000 1.054 70 K CA 2.398 58.683 56.287 -0.003 0.000 0.977 70 K CB -0.423 32.076 32.500 -0.003 0.000 0.733 70 K HN 0.632 nan 8.250 nan 0.000 0.451 71 Q N -0.683 119.114 119.800 -0.005 0.000 2.028 71 Q HA -0.359 3.981 4.340 -0.000 0.000 0.215 71 Q C 2.130 178.126 176.000 -0.007 0.000 1.041 71 Q CA 2.436 58.235 55.803 -0.007 0.000 0.897 71 Q CB -0.464 28.269 28.738 -0.008 0.000 1.017 71 Q HN 0.524 nan 8.270 nan 0.000 0.418 72 A N 0.524 123.339 122.820 -0.008 0.000 1.896 72 A HA -0.345 3.974 4.320 -0.000 0.000 0.220 72 A C 1.788 179.370 177.584 -0.004 0.000 1.206 72 A CA 2.256 54.288 52.037 -0.008 0.000 0.647 72 A CB -0.921 18.072 19.000 -0.012 0.000 0.828 72 A HN 0.561 nan 8.150 nan 0.000 0.455 73 E N -1.118 119.081 120.200 -0.002 0.000 2.055 73 E HA -0.294 4.056 4.350 -0.000 0.000 0.209 73 E C 2.085 178.685 176.600 0.001 0.000 1.036 73 E CA 1.774 58.175 56.400 0.002 0.000 0.849 73 E CB -0.238 29.463 29.700 0.002 0.000 0.767 73 E HN 0.673 nan 8.360 nan 0.000 0.461 74 E N 0.229 120.428 120.200 -0.001 0.000 2.265 74 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 74 E C 1.683 178.282 176.600 -0.002 0.000 0.996 74 E CA 0.364 56.764 56.400 -0.001 0.000 0.832 74 E CB -0.035 29.664 29.700 -0.002 0.000 0.756 74 E HN 0.113 nan 8.360 nan 0.000 0.491 75 L N -0.682 120.540 121.223 -0.003 0.000 2.275 75 L HA 0.009 4.349 4.340 -0.000 0.000 0.215 75 L C 1.247 178.116 176.870 -0.001 0.000 1.119 75 L CA 1.854 56.692 54.840 -0.004 0.000 0.790 75 L CB -1.046 41.010 42.059 -0.006 0.000 0.919 75 L HN 0.444 nan 8.230 nan 0.000 0.443 76 G N -0.705 108.096 108.800 0.002 0.000 2.142 76 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.225 76 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.225 76 G C -0.010 174.896 174.900 0.009 0.000 1.015 76 G CA 0.323 45.426 45.100 0.005 0.000 0.716 76 G HN 0.238 nan 8.290 nan 0.000 0.508 77 L N -0.239 120.990 121.223 0.010 0.000 2.635 77 L HA 0.795 5.135 4.340 -0.000 0.000 0.250 77 L C 1.213 178.103 176.870 0.033 0.000 1.117 77 L CA -0.411 54.440 54.840 0.018 0.000 0.834 77 L CB 0.201 42.264 42.059 0.005 0.000 1.544 77 L HN 0.076 nan 8.230 nan 0.000 0.511 78 T N 0.804 115.392 114.554 0.056 0.000 2.837 78 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 78 T C -0.589 174.111 174.700 -0.000 0.000 0.984 78 T CA -0.402 61.740 62.100 0.070 0.000 1.049 78 T CB 1.032 70.033 68.868 0.222 0.000 0.947 78 T HN 0.300 nan 8.240 nan 0.000 0.472 79 V N 3.239 123.158 119.914 0.008 0.000 2.769 79 V HA 0.673 4.793 4.120 -0.000 0.000 0.312 79 V C -0.681 175.413 176.094 0.001 0.000 1.058 79 V CA -1.027 61.270 62.300 -0.004 0.000 0.952 79 V CB 1.836 33.661 31.823 0.003 0.000 1.019 79 V HN 0.652 nan 8.190 nan 0.000 0.445 80 I N 2.610 123.181 120.570 0.001 0.000 2.531 80 I HA 0.464 4.634 4.170 -0.000 0.000 0.283 80 I C 0.012 176.135 176.117 0.010 0.000 1.083 80 I CA -0.442 60.866 61.300 0.013 0.000 1.071 80 I CB 1.657 39.673 38.000 0.028 0.000 1.210 80 I HN 0.703 nan 8.210 nan 0.000 0.450 81 R N 3.280 123.784 120.500 0.006 0.000 2.546 81 R HA 0.320 4.660 4.340 -0.000 0.000 0.266 81 R C 1.268 177.564 176.300 -0.007 0.000 1.086 81 R CA -0.696 55.404 56.100 -0.000 0.000 1.160 81 R CB 1.671 31.970 30.300 -0.001 0.000 1.138 81 R HN 0.470 nan 8.270 nan 0.000 0.567 82 K N 1.549 121.939 120.400 -0.015 0.000 2.077 82 K HA -0.309 4.011 4.320 -0.000 0.000 0.213 82 K C 1.687 178.261 176.600 -0.043 0.000 1.051 82 K CA 2.633 58.901 56.287 -0.031 0.000 0.929 82 K CB 0.056 32.536 32.500 -0.032 0.000 0.715 82 K HN 0.649 nan 8.250 nan 0.000 0.451 83 E N 0.292 120.473 120.200 -0.031 0.000 2.016 83 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 83 E C 1.761 178.351 176.600 -0.018 0.000 0.985 83 E CA 1.084 57.466 56.400 -0.030 0.000 0.802 83 E CB -0.499 29.192 29.700 -0.016 0.000 0.762 83 E HN 0.199 nan 8.360 nan 0.000 0.448 84 E N 0.828 121.027 120.200 -0.002 0.000 2.277 84 E HA -0.281 4.069 4.350 -0.000 0.000 0.216 84 E C 2.104 178.716 176.600 0.020 0.000 1.068 84 E CA 1.778 58.186 56.400 0.012 0.000 0.866 84 E CB -0.483 29.226 29.700 0.016 0.000 0.749 84 E HN 0.478 nan 8.360 nan 0.000 0.465 85 I N 0.877 121.450 120.570 0.006 0.000 2.043 85 I HA -0.391 3.779 4.170 -0.000 0.000 0.231 85 I C 2.789 178.948 176.117 0.070 0.000 1.024 85 I CA 2.216 63.528 61.300 0.019 0.000 1.309 85 I CB -0.803 37.179 38.000 -0.030 0.000 1.030 85 I HN 0.195 nan 8.210 nan 0.000 0.389 86 E N 1.275 121.507 120.200 0.053 0.000 2.049 86 E HA -0.327 4.023 4.350 -0.000 0.000 0.198 86 E C 2.061 178.765 176.600 0.175 0.000 1.007 86 E CA 1.705 58.258 56.400 0.255 0.000 0.809 86 E CB -0.664 29.146 29.700 0.184 0.000 0.749 86 E HN 0.457 nan 8.360 nan 0.000 0.450 87 E N 0.284 120.539 120.200 0.091 0.000 2.208 87 E HA -0.243 4.107 4.350 -0.000 0.000 0.202 87 E C 1.907 178.543 176.600 0.061 0.000 1.014 87 E CA 1.299 57.738 56.400 0.065 0.000 0.819 87 E CB -0.073 29.651 29.700 0.041 0.000 0.735 87 E HN 0.344 nan 8.360 nan 0.000 0.469 88 L N -0.270 120.994 121.223 0.067 0.000 2.162 88 L HA 0.081 4.421 4.340 -0.000 0.000 0.205 88 L C 2.122 179.023 176.870 0.051 0.000 1.086 88 L CA 1.540 56.412 54.840 0.054 0.000 0.778 88 L CB -0.757 41.333 42.059 0.052 0.000 0.928 88 L HN 0.117 nan 8.230 nan 0.000 0.446 89 G N -0.726 108.120 108.800 0.076 0.000 3.302 89 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 89 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 89 G C 1.043 175.947 174.900 0.007 0.000 1.297 89 G CA 0.341 45.465 45.100 0.040 0.000 1.213 89 G HN 0.362 nan 8.290 nan 0.000 0.508 90 K N -0.323 120.087 120.400 0.018 0.000 2.722 90 K HA 0.061 4.381 4.320 -0.000 0.000 0.174 90 K C 0.055 176.662 176.600 0.011 0.000 1.173 90 K CA -0.299 55.993 56.287 0.007 0.000 1.143 90 K CB 0.243 32.753 32.500 0.016 0.000 0.850 90 K HN 0.110 nan 8.250 nan 0.000 0.477 91 N N 1.347 120.055 118.700 0.014 0.000 2.545 91 N HA 0.142 4.881 4.740 -0.000 0.000 0.283 91 N C -0.177 175.340 175.510 0.012 0.000 1.596 91 N CA -0.016 53.042 53.050 0.015 0.000 0.862 91 N CB 0.536 39.037 38.487 0.023 0.000 1.422 91 N HN 0.108 nan 8.380 nan 0.000 0.489 92 K N -0.144 120.258 120.400 0.004 0.000 2.374 92 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 92 K C 1.708 178.309 176.600 0.002 0.000 1.044 92 K CA 0.909 57.195 56.287 -0.002 0.000 0.933 92 K CB 0.249 32.743 32.500 -0.011 0.000 0.745 92 K HN 0.097 nan 8.250 nan 0.000 0.474 93 R N 1.118 121.622 120.500 0.006 0.000 2.073 93 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 93 R C 2.021 178.330 176.300 0.016 0.000 1.120 93 R CA 1.475 57.580 56.100 0.008 0.000 0.967 93 R CB 0.032 30.337 30.300 0.008 0.000 0.862 93 R HN 0.029 nan 8.270 nan 0.000 0.436 94 K N 0.535 120.948 120.400 0.022 0.000 2.099 94 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 94 K C 1.916 178.542 176.600 0.043 0.000 1.047 94 K CA 0.588 56.896 56.287 0.036 0.000 0.963 94 K CB -0.580 31.944 32.500 0.039 0.000 0.759 94 K HN 0.042 nan 8.250 nan 0.000 0.451 95 L N 1.724 122.965 121.223 0.030 0.000 2.357 95 L HA -0.184 4.156 4.340 -0.000 0.000 0.220 95 L C 1.718 178.592 176.870 0.006 0.000 1.123 95 L CA 1.841 56.693 54.840 0.021 0.000 0.782 95 L CB -0.287 41.775 42.059 0.005 0.000 0.910 95 L HN 0.332 nan 8.230 nan 0.000 0.442 96 R N -1.790 118.717 120.500 0.011 0.000 2.167 96 R HA 0.100 4.440 4.340 -0.000 0.000 0.201 96 R C 2.047 178.366 176.300 0.033 0.000 1.024 96 R CA 0.260 56.362 56.100 0.003 0.000 1.053 96 R CB -0.619 29.679 30.300 -0.003 0.000 0.987 96 R HN 0.170 nan 8.270 nan 0.000 0.493 97 K N 1.108 121.534 120.400 0.043 0.000 2.152 97 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 97 K C 1.905 178.570 176.600 0.108 0.000 1.048 97 K CA 1.467 57.789 56.287 0.058 0.000 0.933 97 K CB -0.144 32.386 32.500 0.051 0.000 0.721 97 K HN 0.257 nan 8.250 nan 0.000 0.447 98 I N 0.368 121.025 120.570 0.145 0.000 2.333 98 I HA -0.183 3.987 4.170 -0.000 0.000 0.246 98 I C 2.434 178.773 176.117 0.369 0.000 1.106 98 I CA 0.706 62.180 61.300 0.290 0.000 1.411 98 I CB -0.280 37.868 38.000 0.248 0.000 1.082 98 I HN 0.095 nan 8.210 nan 0.000 0.420 99 A N 1.068 123.987 122.820 0.164 0.000 1.930 99 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 99 A C 2.349 180.024 177.584 0.151 0.000 1.175 99 A CA 1.907 54.004 52.037 0.100 0.000 0.627 99 A CB -0.443 18.505 19.000 -0.088 0.000 0.815 99 A HN 0.392 nan 8.150 nan 0.000 0.443 100 K N -0.194 120.269 120.400 0.104 0.000 2.062 100 K HA 0.062 4.381 4.320 -0.000 0.000 0.205 100 K C 1.877 178.522 176.600 0.075 0.000 1.051 100 K CA 1.237 57.566 56.287 0.070 0.000 0.941 100 K CB -0.328 32.197 32.500 0.040 0.000 0.719 100 K HN 0.280 nan 8.250 nan 0.000 0.440 101 A N 0.192 123.069 122.820 0.095 0.000 2.167 101 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 101 A C -0.088 177.434 177.584 -0.104 0.000 1.151 101 A CA 0.502 52.540 52.037 0.001 0.000 0.735 101 A CB -0.420 18.571 19.000 -0.015 0.000 0.802 101 A HN 0.406 nan 8.150 nan 0.000 0.467 102 H N -1.889 117.246 119.070 0.108 0.000 2.573 102 H HA 0.382 4.937 4.556 -0.001 0.000 0.351 102 H C 0.051 175.419 175.328 0.068 0.000 1.163 102 H CA -0.524 55.567 56.048 0.072 0.000 1.205 102 H CB 1.496 31.293 29.762 0.057 0.000 1.605 102 H HN 0.089 nan 8.280 nan 0.000 0.525 103 D N 1.089 121.534 120.400 0.075 0.000 2.392 103 D HA 0.077 4.717 4.640 -0.000 0.000 0.206 103 D C -0.707 175.354 176.300 -0.399 0.000 1.046 103 D CA 0.797 54.714 54.000 -0.140 0.000 0.865 103 D CB 0.747 41.479 40.800 -0.113 0.000 0.969 103 D HN 0.176 nan 8.370 nan 0.000 0.509 104 F N -0.602 119.405 119.950 0.094 0.000 2.688 104 F HA 0.323 4.849 4.527 -0.001 0.000 0.308 104 F C -1.148 174.605 175.800 -0.078 0.000 1.117 104 F CA -0.942 57.127 58.000 0.116 0.000 0.976 104 F CB 1.301 40.325 39.000 0.039 0.000 1.291 104 F HN -0.372 nan 8.300 nan 0.000 0.439 105 F N 4.220 124.317 119.950 0.246 0.000 2.507 105 F HA 0.684 5.213 4.527 0.002 0.000 0.325 105 F C -0.589 175.263 175.800 0.088 0.000 1.116 105 F CA -1.029 57.039 58.000 0.114 0.000 0.930 105 F CB 1.645 40.677 39.000 0.053 0.000 1.146 105 F HN 0.007 nan 8.300 nan 0.000 0.447 106 I N 2.976 123.617 120.570 0.119 0.000 2.436 106 I HA 0.651 4.820 4.170 -0.000 0.000 0.289 106 I C -0.220 175.942 176.117 0.076 0.000 1.010 106 I CA -1.057 60.286 61.300 0.073 0.000 1.098 106 I CB 1.019 39.027 38.000 0.013 0.000 1.266 106 I HN 0.602 nan 8.210 nan 0.000 0.434 107 A N 5.169 128.033 122.820 0.074 0.000 2.355 107 A HA 0.483 4.803 4.320 -0.000 0.000 0.324 107 A C 0.025 177.630 177.584 0.034 0.000 1.117 107 A CA -0.692 51.382 52.037 0.062 0.000 0.785 107 A CB 1.178 20.220 19.000 0.071 0.000 1.254 107 A HN 0.743 nan 8.150 nan 0.000 0.453 108 Q N 2.035 121.849 119.800 0.023 0.000 2.442 108 Q HA 0.256 4.596 4.340 -0.000 0.000 0.244 108 Q C 1.319 177.327 176.000 0.013 0.000 1.302 108 Q CA 0.434 56.245 55.803 0.012 0.000 0.889 108 Q CB -0.174 28.568 28.738 0.006 0.000 1.578 108 Q HN 1.075 nan 8.270 nan 0.000 0.526 109 A N 4.073 126.902 122.820 0.014 0.000 2.004 109 A HA -0.313 4.007 4.320 -0.000 0.000 0.229 109 A C 1.464 179.055 177.584 0.011 0.000 1.455 109 A CA 2.350 54.395 52.037 0.014 0.000 0.709 109 A CB -0.699 18.307 19.000 0.011 0.000 0.835 109 A HN 0.984 nan 8.150 nan 0.000 0.514 110 D N -1.229 119.174 120.400 0.006 0.000 2.338 110 D HA 0.194 4.834 4.640 -0.000 0.000 0.239 110 D C 0.548 176.847 176.300 -0.001 0.000 1.095 110 D CA 0.161 54.162 54.000 0.002 0.000 0.888 110 D CB -0.262 40.537 40.800 -0.001 0.000 0.899 110 D HN 0.516 nan 8.370 nan 0.000 0.525 114 L N 0.969 122.191 121.223 -0.001 0.000 2.762 114 L HA 0.216 4.556 4.340 -0.000 0.000 0.250 114 L C 1.814 178.694 176.870 0.017 0.000 1.160 114 L CA 0.948 55.764 54.840 -0.040 0.000 0.951 114 L CB -0.568 41.429 42.059 -0.104 0.000 1.148 114 L HN 0.230 nan 8.230 nan 0.000 0.424 115 I N -2.340 118.262 120.570 0.052 0.000 3.746 115 I HA 0.114 4.284 4.170 -0.000 0.000 0.262 115 I C 2.222 178.379 176.117 0.067 0.000 1.153 115 I CA 0.566 61.900 61.300 0.057 0.000 1.395 115 I CB -0.388 37.632 38.000 0.032 0.000 1.589 115 I HN 0.156 nan 8.210 nan 0.000 0.441 116 G N 1.177 110.009 108.800 0.054 0.000 2.564 116 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 116 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 116 G C 1.526 176.460 174.900 0.055 0.000 1.120 116 G CA 0.998 46.123 45.100 0.042 0.000 0.752 116 G HN 0.149 nan 8.290 nan 0.000 0.558 117 R N -1.154 119.417 120.500 0.118 0.000 2.086 117 R HA 0.270 4.610 4.340 -0.000 0.000 0.194 117 R C 0.504 176.845 176.300 0.068 0.000 1.312 117 R CA -0.347 55.824 56.100 0.117 0.000 1.145 117 R CB -0.628 29.819 30.300 0.246 0.000 1.050 117 R HN 0.206 nan 8.270 nan 0.000 0.479 121 V N 0.527 120.423 119.914 -0.030 0.000 3.244 121 V HA 0.063 4.183 4.120 -0.000 0.000 0.273 121 V C 2.170 178.240 176.094 -0.039 0.000 1.180 121 V CA 1.856 64.136 62.300 -0.032 0.000 1.182 121 V CB -0.471 31.333 31.823 -0.032 0.000 0.796 121 V HN 0.361 nan 8.190 nan 0.000 0.543 122 I N -1.565 118.974 120.570 -0.051 0.000 3.939 122 I HA 0.229 4.399 4.170 -0.000 0.000 0.313 122 I C 1.783 177.852 176.117 -0.080 0.000 1.274 122 I CA 0.903 62.169 61.300 -0.057 0.000 1.301 122 I CB 0.239 38.206 38.000 -0.054 0.000 1.105 122 I HN 0.144 nan 8.210 nan 0.000 0.427 123 L N -0.170 120.988 121.223 -0.109 0.000 2.056 123 L HA 0.152 4.492 4.340 -0.000 0.000 0.202 123 L C 2.565 179.377 176.870 -0.096 0.000 1.086 123 L CA 1.192 55.940 54.840 -0.153 0.000 0.758 123 L CB -1.619 40.297 42.059 -0.238 0.000 0.912 123 L HN 0.292 nan 8.230 nan 0.000 0.446 124 G N 1.791 110.550 108.800 -0.069 0.000 2.766 124 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.222 124 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.222 124 G C -0.782 174.103 174.900 -0.025 0.000 1.225 124 G CA 1.271 46.350 45.100 -0.034 0.000 0.784 124 G HN 0.340 nan 8.290 nan 0.000 0.631 125 P HA 0.006 nan 4.420 nan 0.000 0.250 125 P C 0.925 178.214 177.300 -0.019 0.000 1.239 125 P CA 0.803 63.894 63.100 -0.015 0.000 0.756 125 P CB 0.027 31.717 31.700 -0.016 0.000 1.013 126 R N -1.834 118.647 120.500 -0.031 0.000 2.517 126 R HA 0.244 4.584 4.340 -0.000 0.000 0.265 126 R C 1.225 177.507 176.300 -0.030 0.000 0.921 126 R CA 0.712 56.791 56.100 -0.034 0.000 1.054 126 R CB 0.453 30.719 30.300 -0.057 0.000 1.340 126 R HN 0.180 nan 8.270 nan 0.000 0.551 127 G N 1.819 110.606 108.800 -0.022 0.000 2.159 127 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 127 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 127 G C -0.067 174.834 174.900 0.002 0.000 0.977 127 G CA 0.560 45.658 45.100 -0.003 0.000 0.652 127 G HN 0.248 nan 8.290 nan 0.000 0.531 131 K N 1.287 121.768 120.400 0.134 0.000 2.450 131 K HA 0.573 4.893 4.320 -0.000 0.000 0.257 131 K C -2.587 174.048 176.600 0.057 0.000 0.953 131 K CA -1.790 54.545 56.287 0.082 0.000 0.844 131 K CB 1.461 34.000 32.500 0.065 0.000 1.103 131 K HN 0.142 nan 8.250 nan 0.000 0.429 132 P HA -0.093 nan 4.420 nan 0.000 0.267 132 P C -1.206 176.105 177.300 0.018 0.000 1.201 132 P CA -0.363 62.755 63.100 0.030 0.000 0.775 132 P CB 0.527 32.241 31.700 0.024 0.000 0.854 133 V N 0.060 119.981 119.914 0.013 0.000 2.445 133 V HA 0.373 4.493 4.120 -0.000 0.000 0.283 133 V C -2.549 173.546 176.094 0.003 0.000 1.014 133 V CA -2.652 59.650 62.300 0.004 0.000 0.852 133 V CB 0.942 32.766 31.823 0.001 0.000 1.021 133 V HN 0.381 nan 8.190 nan 0.000 0.435 134 P HA -0.013 nan 4.420 nan 0.000 0.269 134 P C 1.342 178.642 177.300 -0.001 0.000 1.185 134 P CA 1.446 64.546 63.100 0.000 0.000 0.769 134 P CB 0.528 32.227 31.700 -0.002 0.000 0.809 135 A N 2.802 125.622 122.820 -0.001 0.000 2.262 135 A HA -0.329 3.991 4.320 -0.000 0.000 0.280 135 A C 0.393 177.975 177.584 -0.003 0.000 3.215 135 A CA 2.585 54.621 52.037 -0.002 0.000 1.023 135 A CB -1.879 17.119 19.000 -0.002 0.000 0.585 135 A HN 0.783 nan 8.150 nan 0.000 0.462 136 N N -1.365 117.333 118.700 -0.004 0.000 2.410 136 N HA 0.686 5.426 4.740 -0.000 0.000 0.287 136 N C -0.692 174.814 175.510 -0.005 0.000 1.044 136 N CA 0.554 53.601 53.050 -0.004 0.000 0.881 136 N CB 2.093 40.577 38.487 -0.005 0.000 1.405 136 N HN 0.937 nan 8.380 nan 0.000 0.490 137 A N 1.670 124.486 122.820 -0.006 0.000 2.567 137 A HA 0.685 5.005 4.320 -0.000 0.000 0.289 137 A C -1.482 176.096 177.584 -0.010 0.000 1.177 137 A CA -0.701 51.332 52.037 -0.008 0.000 0.694 137 A CB 1.178 20.174 19.000 -0.008 0.000 1.292 137 A HN 0.592 nan 8.150 nan 0.000 0.425 138 N N 0.208 118.901 118.700 -0.012 0.000 2.424 138 N HA 0.428 5.167 4.740 -0.000 0.000 0.271 138 N C 0.446 175.946 175.510 -0.017 0.000 0.985 138 N CA -0.603 52.439 53.050 -0.013 0.000 0.921 138 N CB 0.531 39.009 38.487 -0.014 0.000 1.149 138 N HN 0.401 nan 8.380 nan 0.000 0.492 139 I N 2.140 122.700 120.570 -0.017 0.000 2.494 139 I HA -0.014 4.155 4.170 -0.000 0.000 0.250 139 I C 2.143 178.245 176.117 -0.026 0.000 1.112 139 I CA 0.328 61.614 61.300 -0.022 0.000 1.438 139 I CB -1.113 36.875 38.000 -0.021 0.000 1.111 139 I HN 0.620 nan 8.210 nan 0.000 0.431 140 K N 1.415 121.802 120.400 -0.022 0.000 2.162 140 K HA -0.228 4.092 4.320 -0.000 0.000 0.219 140 K C -0.305 176.278 176.600 -0.027 0.000 1.038 140 K CA 2.795 59.069 56.287 -0.022 0.000 0.946 140 K CB -1.530 30.959 32.500 -0.018 0.000 0.783 140 K HN 0.288 nan 8.250 nan 0.000 0.470 141 P HA -0.152 nan 4.420 nan 0.000 0.214 141 P C 1.797 179.071 177.300 -0.044 0.000 1.162 141 P CA 0.995 64.075 63.100 -0.033 0.000 0.874 141 P CB -0.207 31.475 31.700 -0.030 0.000 0.784 142 L N 0.617 121.812 121.223 -0.047 0.000 1.970 142 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 142 L C 2.491 179.316 176.870 -0.076 0.000 1.071 142 L CA 1.767 56.568 54.840 -0.064 0.000 0.751 142 L CB -1.695 40.328 42.059 -0.059 0.000 0.889 142 L HN -0.231 nan 8.230 nan 0.000 0.432 143 V N 0.216 120.095 119.914 -0.058 0.000 2.218 143 V HA -0.387 3.732 4.120 -0.000 0.000 0.251 143 V C 2.795 178.857 176.094 -0.053 0.000 1.057 143 V CA 2.341 64.610 62.300 -0.052 0.000 1.022 143 V CB -0.739 31.064 31.823 -0.033 0.000 0.645 143 V HN 0.564 nan 8.190 nan 0.000 0.451 144 E N 0.245 120.419 120.200 -0.042 0.000 2.049 144 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 144 E C 2.316 178.885 176.600 -0.051 0.000 1.007 144 E CA 1.892 58.269 56.400 -0.038 0.000 0.809 144 E CB -0.417 29.264 29.700 -0.032 0.000 0.749 144 E HN 0.754 nan 8.360 nan 0.000 0.450 145 R N 0.299 120.762 120.500 -0.061 0.000 2.341 145 R HA -0.087 4.253 4.340 -0.000 0.000 0.213 145 R C 2.086 178.323 176.300 -0.105 0.000 1.082 145 R CA 0.760 56.817 56.100 -0.071 0.000 1.017 145 R CB -0.290 29.969 30.300 -0.069 0.000 0.860 145 R HN 0.093 nan 8.270 nan 0.000 0.473 146 L N 0.915 122.062 121.223 -0.126 0.000 2.357 146 L HA 0.147 4.487 4.340 -0.000 0.000 0.211 146 L C 1.548 178.349 176.870 -0.116 0.000 1.075 146 L CA 1.108 55.817 54.840 -0.219 0.000 0.830 146 L CB 0.159 42.048 42.059 -0.283 0.000 0.996 146 L HN -0.074 nan 8.230 nan 0.000 0.467 147 K N -0.375 120.003 120.400 -0.038 0.000 2.585 147 K HA -0.133 4.186 4.320 -0.000 0.000 0.194 147 K C 1.024 177.650 176.600 0.043 0.000 1.037 147 K CA 0.904 57.206 56.287 0.026 0.000 0.964 147 K CB 0.049 32.558 32.500 0.015 0.000 0.787 147 K HN 0.251 nan 8.250 nan 0.000 0.488 148 K N -0.669 119.743 120.400 0.019 0.000 2.521 148 K HA 0.024 4.344 4.320 -0.000 0.000 0.213 148 K C 0.279 176.904 176.600 0.043 0.000 1.223 148 K CA -0.071 56.237 56.287 0.034 0.000 1.013 148 K CB 1.291 33.797 32.500 0.010 0.000 1.017 148 K HN -0.044 nan 8.250 nan 0.000 0.591 149 T N 0.496 115.057 114.554 0.011 0.000 2.903 149 T HA 0.201 4.551 4.350 -0.000 0.000 0.314 149 T C -0.322 174.472 174.700 0.157 0.000 1.078 149 T CA 0.003 62.110 62.100 0.012 0.000 1.114 149 T CB 0.570 69.357 68.868 -0.135 0.000 0.987 149 T HN -0.166 nan 8.240 nan 0.000 0.548 150 V N 5.645 125.641 119.914 0.136 0.000 2.524 150 V HA 0.336 4.455 4.120 -0.000 0.000 0.297 150 V C -0.042 176.128 176.094 0.127 0.000 1.035 150 V CA -0.906 61.490 62.300 0.160 0.000 0.867 150 V CB 1.936 33.809 31.823 0.084 0.000 1.004 150 V HN 0.901 nan 8.190 nan 0.000 0.426 151 V N 6.647 126.668 119.914 0.179 0.000 2.715 151 V HA 0.344 4.464 4.120 -0.000 0.000 0.299 151 V C 0.168 176.271 176.094 0.015 0.000 1.054 151 V CA 0.048 62.416 62.300 0.113 0.000 1.077 151 V CB 1.226 33.129 31.823 0.134 0.000 0.972 151 V HN 0.803 nan 8.190 nan 0.000 0.484 152 I N 1.721 122.273 120.570 -0.030 0.000 2.595 152 I HA 0.517 4.687 4.170 -0.000 0.000 0.276 152 I C -0.590 175.489 176.117 -0.063 0.000 1.109 152 I CA -0.360 60.871 61.300 -0.114 0.000 1.084 152 I CB 0.908 38.725 38.000 -0.306 0.000 1.206 152 I HN 0.618 nan 8.210 nan 0.000 0.486 153 N N 3.509 122.204 118.700 -0.008 0.000 2.370 153 N HA 0.402 5.142 4.740 -0.000 0.000 0.303 153 N C -1.159 174.392 175.510 0.068 0.000 1.103 153 N CA -0.186 52.885 53.050 0.035 0.000 0.848 153 N CB 2.505 41.017 38.487 0.042 0.000 1.235 153 N HN 0.569 nan 8.380 nan 0.000 0.496 154 T N 2.205 116.828 114.554 0.114 0.000 3.150 154 T HA 0.266 4.615 4.350 -0.000 0.000 0.383 154 T C 1.105 175.890 174.700 0.141 0.000 1.313 154 T CA -0.407 61.792 62.100 0.165 0.000 1.235 154 T CB 0.277 69.294 68.868 0.250 0.000 1.088 154 T HN 0.645 nan 8.240 nan 0.000 0.556 155 R N 2.505 123.076 120.500 0.118 0.000 2.159 155 R HA -0.155 4.185 4.340 -0.000 0.000 0.249 155 R C 0.821 177.176 176.300 0.091 0.000 1.136 155 R CA 2.784 58.940 56.100 0.092 0.000 0.951 155 R CB 0.124 30.472 30.300 0.079 0.000 0.876 155 R HN 0.791 nan 8.270 nan 0.000 0.440 156 D N -3.581 116.882 120.400 0.105 0.000 2.825 156 D HA 0.100 4.740 4.640 -0.000 0.000 0.294 156 D C -0.905 175.438 176.300 0.071 0.000 1.651 156 D CA -0.383 53.664 54.000 0.077 0.000 0.847 156 D CB -0.270 40.560 40.800 0.049 0.000 1.389 156 D HN -0.118 nan 8.370 nan 0.000 0.426 157 K N 1.263 121.737 120.400 0.123 0.000 2.156 157 K HA 0.531 4.851 4.320 -0.000 0.000 0.250 157 K C -2.215 174.470 176.600 0.140 0.000 0.955 157 K CA -2.276 54.059 56.287 0.080 0.000 0.855 157 K CB 1.713 34.253 32.500 0.066 0.000 1.101 157 K HN -0.181 nan 8.250 nan 0.000 0.434 158 P HA 0.034 nan 4.420 nan 0.000 0.235 158 P C -1.297 176.064 177.300 0.101 0.000 1.725 158 P CA 0.104 63.226 63.100 0.037 0.000 0.894 158 P CB -0.498 31.172 31.700 -0.052 0.000 1.704 159 Y N -0.966 119.301 120.300 -0.056 0.000 2.705 159 Y HA 0.741 5.292 4.550 0.000 0.000 0.332 159 Y C -1.753 174.153 175.900 0.010 0.000 1.221 159 Y CA -1.883 56.134 58.100 -0.138 0.000 1.059 159 Y CB 1.258 39.656 38.460 -0.104 0.000 1.298 159 Y HN -0.133 nan 8.280 nan 0.000 0.459 160 F N -0.582 119.250 119.950 -0.197 0.000 2.678 160 F HA 0.725 5.252 4.527 0.000 0.000 0.308 160 F C -1.996 173.638 175.800 -0.277 0.000 1.118 160 F CA -1.500 56.321 58.000 -0.298 0.000 0.959 160 F CB 1.720 40.684 39.000 -0.060 0.000 1.305 160 F HN 0.626 nan 8.300 nan 0.000 0.443 161 Q N 1.113 120.990 119.800 0.128 0.000 2.351 161 Q HA 0.863 5.203 4.340 -0.000 0.000 0.273 161 Q C -1.503 174.566 176.000 0.114 0.000 1.077 161 Q CA -1.165 54.698 55.803 0.099 0.000 0.843 161 Q CB 2.993 31.705 28.738 -0.043 0.000 1.367 161 Q HN 0.951 nan 8.270 nan 0.000 0.449 162 V N 1.669 121.667 119.914 0.140 0.000 2.915 162 V HA 0.359 4.478 4.120 -0.000 0.000 0.282 162 V C -1.960 174.219 176.094 0.141 0.000 1.445 162 V CA -0.856 61.503 62.300 0.098 0.000 0.953 162 V CB 1.588 33.432 31.823 0.036 0.000 1.140 162 V HN 0.754 nan 8.190 nan 0.000 0.440 163 L N 6.540 127.824 121.223 0.102 0.000 2.467 163 L HA 0.634 4.974 4.340 -0.000 0.000 0.270 163 L C 0.915 177.858 176.870 0.122 0.000 1.205 163 L CA 1.580 56.492 54.840 0.120 0.000 0.828 163 L CB 1.737 43.853 42.059 0.094 0.000 1.101 163 L HN 1.217 nan 8.230 nan 0.000 0.479 164 V N -0.026 119.974 119.914 0.143 0.000 3.283 164 V HA 0.714 4.834 4.120 -0.000 0.000 0.265 164 V C 0.285 176.406 176.094 0.044 0.000 1.672 164 V CA 0.498 62.849 62.300 0.085 0.000 1.020 164 V CB -0.197 31.676 31.823 0.083 0.000 0.854 164 V HN 1.004 nan 8.190 nan 0.000 0.408 165 G N 1.014 109.892 108.800 0.129 0.000 2.753 165 G HA2 0.608 4.568 3.960 -0.000 0.000 0.303 165 G HA3 0.608 4.568 3.960 -0.000 0.000 0.303 165 G C -1.819 173.240 174.900 0.265 0.000 1.242 165 G CA -0.064 45.073 45.100 0.063 0.000 0.810 165 G HN 1.201 nan 8.290 nan 0.000 0.515 166 N N -0.978 117.939 118.700 0.361 0.000 4.383 166 N HA 0.029 4.769 4.740 -0.000 0.000 0.183 166 N C 0.402 176.116 175.510 0.339 0.000 1.040 166 N CA 0.440 53.718 53.050 0.380 0.000 1.126 166 N CB 0.763 39.336 38.487 0.143 0.000 1.593 166 N HN 0.856 nan 8.380 nan 0.000 0.856 167 E N 0.967 121.438 120.200 0.451 0.000 2.482 167 E HA -0.302 4.048 4.350 -0.000 0.000 0.215 167 E C -0.385 176.310 176.600 0.157 0.000 1.103 167 E CA 1.197 57.824 56.400 0.379 0.000 0.887 167 E CB -0.024 29.754 29.700 0.130 0.000 0.802 167 E HN 0.667 nan 8.360 nan 0.000 0.544 171 D N 1.647 121.943 120.400 -0.173 0.000 5.591 171 D HA -0.316 4.324 4.640 -0.000 0.000 0.357 171 D C 1.502 177.697 176.300 -0.175 0.000 1.674 171 D CA 2.479 56.384 54.000 -0.159 0.000 1.017 171 D CB 0.047 40.799 40.800 -0.080 0.000 0.725 171 D HN 0.643 nan 8.370 nan 0.000 0.843 172 E N 0.117 120.222 120.200 -0.159 0.000 2.112 172 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 172 E C 2.101 178.554 176.600 -0.247 0.000 0.979 172 E CA 0.607 56.910 56.400 -0.163 0.000 0.814 172 E CB -0.213 29.411 29.700 -0.127 0.000 0.762 172 E HN 0.378 nan 8.360 nan 0.000 0.460 173 Q N 0.495 120.095 119.800 -0.333 0.000 2.142 173 Q HA -0.235 4.105 4.340 -0.000 0.000 0.213 173 Q C 2.153 177.930 176.000 -0.371 0.000 1.004 173 Q CA 1.711 57.195 55.803 -0.531 0.000 0.883 173 Q CB -0.537 27.942 28.738 -0.431 0.000 0.939 173 Q HN 0.375 nan 8.270 nan 0.000 0.413 174 I N 0.362 120.746 120.570 -0.309 0.000 2.058 174 I HA -0.225 3.945 4.170 -0.000 0.000 0.235 174 I C 2.602 178.600 176.117 -0.198 0.000 1.053 174 I CA 1.194 62.332 61.300 -0.270 0.000 1.313 174 I CB -2.164 35.619 38.000 -0.361 0.000 1.039 174 I HN 0.007 nan 8.210 nan 0.000 0.396 175 V N 1.769 121.575 119.914 -0.180 0.000 2.236 175 V HA -0.373 3.746 4.120 -0.000 0.000 0.255 175 V C 2.443 178.453 176.094 -0.140 0.000 1.068 175 V CA 2.517 64.730 62.300 -0.144 0.000 1.044 175 V CB -1.194 30.562 31.823 -0.112 0.000 0.653 175 V HN 0.371 nan 8.190 nan 0.000 0.448 176 D N 0.202 120.518 120.400 -0.141 0.000 2.137 176 D HA -0.209 4.431 4.640 -0.000 0.000 0.189 176 D C 2.143 178.401 176.300 -0.069 0.000 0.998 176 D CA 1.884 55.830 54.000 -0.090 0.000 0.839 176 D CB -0.460 40.287 40.800 -0.088 0.000 0.962 176 D HN 0.481 nan 8.370 nan 0.000 0.446 177 N N 0.771 119.424 118.700 -0.078 0.000 2.037 177 N HA -0.164 4.575 4.740 -0.000 0.000 0.196 177 N C 2.224 177.676 175.510 -0.096 0.000 1.034 177 N CA 0.818 53.835 53.050 -0.054 0.000 0.861 177 N CB -0.546 37.908 38.487 -0.054 0.000 1.039 177 N HN 0.355 nan 8.380 nan 0.000 0.427 178 I N 1.801 122.277 120.570 -0.156 0.000 2.091 178 I HA -0.282 3.888 4.170 -0.000 0.000 0.239 178 I C 2.215 178.189 176.117 -0.237 0.000 1.061 178 I CA 1.304 62.437 61.300 -0.280 0.000 1.317 178 I CB -0.545 37.230 38.000 -0.375 0.000 1.031 178 I HN 0.146 nan 8.210 nan 0.000 0.401 179 E N 1.428 121.532 120.200 -0.161 0.000 2.055 179 E HA -0.344 4.005 4.350 -0.000 0.000 0.209 179 E C 2.342 178.900 176.600 -0.070 0.000 1.036 179 E CA 1.897 58.238 56.400 -0.099 0.000 0.849 179 E CB -0.555 29.109 29.700 -0.061 0.000 0.767 179 E HN 0.591 nan 8.360 nan 0.000 0.461 180 A N 1.190 123.977 122.820 -0.055 0.000 2.009 180 A HA -0.217 4.103 4.320 -0.000 0.000 0.222 180 A C 2.584 180.144 177.584 -0.040 0.000 1.175 180 A CA 2.040 54.056 52.037 -0.035 0.000 0.651 180 A CB -0.777 18.208 19.000 -0.025 0.000 0.815 180 A HN 0.153 nan 8.150 nan 0.000 0.459 181 V N 0.089 119.962 119.914 -0.068 0.000 2.239 181 V HA -0.187 3.933 4.120 -0.000 0.000 0.242 181 V C 2.439 178.532 176.094 -0.001 0.000 1.038 181 V CA 1.481 63.743 62.300 -0.063 0.000 1.002 181 V CB -0.881 30.883 31.823 -0.098 0.000 0.641 181 V HN 0.514 nan 8.190 nan 0.000 0.449 182 L N 1.022 122.247 121.223 0.003 0.000 2.137 182 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 182 L C 2.505 179.421 176.870 0.076 0.000 1.085 182 L CA 2.100 56.994 54.840 0.089 0.000 0.760 182 L CB -1.844 40.238 42.059 0.039 0.000 0.893 182 L HN 0.538 nan 8.230 nan 0.000 0.434 183 N N 0.790 119.507 118.700 0.029 0.000 2.060 183 N HA -0.180 4.559 4.740 -0.000 0.000 0.195 183 N C 1.757 177.290 175.510 0.039 0.000 1.028 183 N CA 2.084 55.149 53.050 0.026 0.000 0.861 183 N CB 0.042 38.532 38.487 0.004 0.000 1.029 183 N HN 0.256 nan 8.380 nan 0.000 0.428 184 V N 0.451 120.385 119.914 0.034 0.000 2.427 184 V HA -0.127 3.992 4.120 -0.000 0.000 0.248 184 V C 2.671 178.816 176.094 0.085 0.000 1.051 184 V CA 1.034 63.358 62.300 0.039 0.000 1.048 184 V CB -0.752 31.076 31.823 0.009 0.000 0.666 184 V HN 0.054 nan 8.190 nan 0.000 0.456 185 V N 0.708 120.700 119.914 0.130 0.000 2.278 185 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 185 V C 2.753 178.942 176.094 0.158 0.000 1.062 185 V CA 2.575 64.996 62.300 0.201 0.000 1.038 185 V CB -0.957 31.026 31.823 0.267 0.000 0.646 185 V HN 0.599 nan 8.190 nan 0.000 0.447 186 A N -0.810 122.082 122.820 0.119 0.000 1.970 186 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 186 A C 1.694 179.319 177.584 0.068 0.000 1.170 186 A CA 0.780 52.875 52.037 0.097 0.000 0.645 186 A CB -0.242 18.809 19.000 0.084 0.000 0.816 186 A HN 0.572 nan 8.150 nan 0.000 0.447 187 K N 0.904 121.337 120.400 0.054 0.000 3.216 187 K HA 0.078 4.398 4.320 -0.000 0.000 0.277 187 K C 0.660 177.280 176.600 0.034 0.000 1.246 187 K CA 0.139 56.443 56.287 0.029 0.000 1.227 187 K CB 0.093 32.604 32.500 0.017 0.000 1.487 187 K HN 0.695 nan 8.250 nan 0.000 0.341 188 K N -0.729 119.707 120.400 0.061 0.000 2.878 188 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 188 K C 0.386 177.031 176.600 0.076 0.000 1.093 188 K CA -0.021 56.325 56.287 0.097 0.000 1.250 188 K CB -0.068 32.526 32.500 0.157 0.000 1.692 188 K HN 0.066 nan 8.250 nan 0.000 0.470 189 Y N 1.811 122.115 120.300 0.008 0.000 2.578 189 Y HA 0.250 4.800 4.550 -0.000 0.000 0.317 189 Y C -0.530 175.340 175.900 -0.051 0.000 0.940 189 Y CA -0.321 57.773 58.100 -0.010 0.000 1.174 189 Y CB 0.344 38.806 38.460 0.002 0.000 1.198 189 Y HN 0.551 nan 8.280 nan 0.000 0.597 190 E N 0.589 120.816 120.200 0.045 0.000 3.559 190 E HA -0.347 4.003 4.350 -0.000 0.000 0.224 190 E C -0.272 176.305 176.600 -0.038 0.000 1.431 190 E CA 1.266 57.671 56.400 0.008 0.000 2.164 190 E CB -0.362 29.344 29.700 0.009 0.000 2.098 190 E HN 0.348 nan 8.360 nan 0.000 0.506 191 K N -0.942 119.427 120.400 -0.051 0.000 3.239 191 K HA -0.199 4.121 4.320 -0.000 0.000 0.270 191 K C 0.631 177.251 176.600 0.034 0.000 1.083 191 K CA 2.197 58.433 56.287 -0.085 0.000 0.782 191 K CB -1.879 30.352 32.500 -0.448 0.000 1.290 191 K HN 0.860 nan 8.250 nan 0.000 0.474 192 G N 0.185 109.020 108.800 0.059 0.000 3.366 192 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.396 192 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.396 192 G C 0.945 175.906 174.900 0.102 0.000 2.116 192 G CA 2.155 47.304 45.100 0.082 0.000 2.396 192 G HN 0.966 nan 8.290 nan 0.000 0.931 193 L N -4.863 116.456 121.223 0.161 0.000 2.304 193 L HA 0.487 4.827 4.340 -0.000 0.000 0.247 193 L C 0.721 177.732 176.870 0.236 0.000 1.110 193 L CA -0.121 54.819 54.840 0.165 0.000 1.249 193 L CB 0.090 42.227 42.059 0.129 0.000 2.495 193 L HN 0.520 nan 8.230 nan 0.000 0.543 194 Y N 1.713 122.068 120.300 0.092 0.000 2.334 194 Y HA 0.692 5.242 4.550 -0.001 0.000 0.328 194 Y C -0.281 175.734 175.900 0.192 0.000 1.130 194 Y CA -0.920 57.247 58.100 0.112 0.000 1.163 194 Y CB 0.870 39.376 38.460 0.077 0.000 1.207 194 Y HN 0.320 nan 8.280 nan 0.000 0.471 195 H N 5.782 124.561 119.070 -0.486 0.000 4.667 195 H HA 0.292 4.848 4.556 -0.000 0.000 0.414 195 H C -1.912 173.218 175.328 -0.330 0.000 1.249 195 H CA -0.354 55.385 56.048 -0.515 0.000 1.337 195 H CB -0.850 28.800 29.762 -0.186 0.000 3.472 195 H HN 0.842 nan 8.280 nan 0.000 0.552 196 I N -2.380 117.966 120.570 -0.373 0.000 3.102 196 I HA 0.535 4.705 4.170 -0.000 0.000 0.310 196 I C -0.453 175.548 176.117 -0.195 0.000 1.246 196 I CA -1.138 60.016 61.300 -0.243 0.000 0.979 196 I CB 2.262 40.182 38.000 -0.133 0.000 1.267 196 I HN -0.074 nan 8.210 nan 0.000 0.451 197 K N 1.226 121.524 120.400 -0.170 0.000 3.290 197 K HA 0.236 4.555 4.320 -0.000 0.000 0.271 197 K C -0.401 176.117 176.600 -0.138 0.000 1.071 197 K CA -0.311 55.897 56.287 -0.132 0.000 1.609 197 K CB -0.080 32.348 32.500 -0.120 0.000 2.191 197 K HN 0.665 nan 8.250 nan 0.000 0.698 198 D N -0.523 119.776 120.400 -0.168 0.000 2.354 198 D HA 0.276 4.916 4.640 -0.000 0.000 0.238 198 D C -1.075 174.981 176.300 -0.406 0.000 1.250 198 D CA 0.607 54.428 54.000 -0.299 0.000 0.911 198 D CB 0.640 41.224 40.800 -0.360 0.000 1.163 198 D HN 0.484 nan 8.370 nan 0.000 0.456 199 A N 0.595 123.039 122.820 -0.627 0.000 2.566 199 A HA 0.607 4.927 4.320 -0.000 0.000 0.297 199 A C -1.777 175.444 177.584 -0.605 0.000 1.059 199 A CA -0.667 51.056 52.037 -0.523 0.000 0.691 199 A CB 0.727 19.601 19.000 -0.210 0.000 1.282 199 A HN 0.488 nan 8.150 nan 0.000 0.401 200 Y N -0.550 119.614 120.300 -0.226 0.000 2.669 200 Y HA 0.799 5.348 4.550 -0.001 0.000 0.335 200 Y C -0.219 175.662 175.900 -0.032 0.000 1.116 200 Y CA -1.263 56.784 58.100 -0.089 0.000 1.081 200 Y CB 2.122 40.542 38.460 -0.067 0.000 1.297 200 Y HN 0.509 nan 8.280 nan 0.000 0.484 201 V N 1.281 121.361 119.914 0.278 0.000 2.697 201 V HA 0.419 4.539 4.120 -0.000 0.000 0.300 201 V C -0.982 175.229 176.094 0.195 0.000 1.115 201 V CA -1.077 61.393 62.300 0.283 0.000 0.912 201 V CB 1.877 33.917 31.823 0.362 0.000 1.024 201 V HN 0.816 nan 8.190 nan 0.000 0.431 202 K N 4.438 124.917 120.400 0.133 0.000 2.283 202 K HA 0.948 5.268 4.320 -0.000 0.000 0.257 202 K C -2.002 174.516 176.600 -0.136 0.000 1.066 202 K CA -1.029 55.260 56.287 0.003 0.000 0.891 202 K CB 2.220 34.704 32.500 -0.026 0.000 1.438 202 K HN 0.286 nan 8.250 nan 0.000 0.464 203 L N 1.098 122.179 121.223 -0.237 0.000 2.381 203 L HA 0.343 4.683 4.340 -0.000 0.000 0.268 203 L C 0.147 176.909 176.870 -0.180 0.000 0.997 203 L CA -0.334 54.283 54.840 -0.372 0.000 0.818 203 L CB 1.829 43.557 42.059 -0.551 0.000 1.310 203 L HN 1.017 nan 8.230 nan 0.000 0.416 207 P HA 0.553 nan 4.420 nan 0.000 0.279 207 P C -0.426 176.847 177.300 -0.045 0.000 1.276 207 P CA -0.321 62.753 63.100 -0.044 0.000 0.801 207 P CB 1.193 32.876 31.700 -0.027 0.000 1.127 208 A N 0.818 123.592 122.820 -0.077 0.000 2.880 208 A HA 0.349 4.669 4.320 -0.000 0.000 0.328 208 A C -0.163 177.441 177.584 0.034 0.000 1.440 208 A CA -0.578 51.412 52.037 -0.079 0.000 1.068 208 A CB -1.032 17.792 19.000 -0.294 0.000 1.163 208 A HN 0.328 nan 8.150 nan 0.000 0.510 209 V N 3.514 123.491 119.914 0.105 0.000 2.506 209 V HA -0.062 4.058 4.120 -0.000 0.000 0.296 209 V C 0.742 177.008 176.094 0.287 0.000 1.004 209 V CA 0.186 62.579 62.300 0.155 0.000 1.150 209 V CB -1.087 30.811 31.823 0.125 0.000 0.911 209 V HN 0.948 nan 8.190 nan 0.000 0.476 210 K N 4.983 125.590 120.400 0.345 0.000 2.344 210 K HA 0.367 4.687 4.320 -0.000 0.000 0.260 210 K C -0.627 176.020 176.600 0.080 0.000 0.988 210 K CA -0.287 56.182 56.287 0.304 0.000 0.909 210 K CB 0.172 32.807 32.500 0.224 0.000 0.968 210 K HN 0.283 nan 8.250 nan 0.000 0.505 211 V N 1.191 121.064 119.914 -0.068 0.000 2.444 211 V HA 0.474 4.594 4.120 -0.000 0.000 0.294 211 V C -0.561 175.527 176.094 -0.010 0.000 1.022 211 V CA -0.647 61.649 62.300 -0.006 0.000 0.850 211 V CB 0.861 32.701 31.823 0.028 0.000 0.992 211 V HN 0.845 nan 8.190 nan 0.000 0.426 212 K N 4.647 125.058 120.400 0.018 0.000 2.498 212 K HA 0.225 4.544 4.320 -0.000 0.000 0.229 212 K C -0.145 176.467 176.600 0.020 0.000 1.647 212 K CA -0.263 56.034 56.287 0.016 0.000 0.752 212 K CB -0.213 32.290 32.500 0.004 0.000 1.381 212 K HN 0.657 nan 8.250 nan 0.000 0.415 213 K N -0.426 119.989 120.400 0.025 0.000 1.898 213 K HA -0.315 4.005 4.320 -0.000 0.000 0.256 213 K C -0.030 176.583 176.600 0.022 0.000 1.652 213 K CA 1.956 58.256 56.287 0.022 0.000 0.589 213 K CB -0.732 31.777 32.500 0.015 0.000 0.785 213 K HN 0.564 nan 8.250 nan 0.000 0.824 214 E N 0.000 120.210 120.200 0.017 0.000 2.725 214 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 214 E CA 0.000 56.410 56.400 0.017 0.000 0.976 214 E CB 0.000 29.709 29.700 0.015 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440