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 3bc3_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSXWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESXXXXXN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.640 177.584 0.094 0.000 1.274 1 A CA 0.000 52.091 52.037 0.090 0.000 0.836 1 A CB 0.000 19.073 19.000 0.121 0.000 0.831 2 P HA 0.354 nan 4.420 nan 0.000 0.270 2 P C 0.620 178.001 177.300 0.134 0.000 1.227 2 P CA -0.536 62.600 63.100 0.060 0.000 0.788 2 P CB 0.475 32.156 31.700 -0.032 0.000 0.926 3 R N -0.339 120.215 120.500 0.089 0.000 2.115 3 R HA 0.100 4.469 4.340 0.049 0.000 0.226 3 R C 0.197 176.628 176.300 0.218 0.000 1.100 3 R CA 0.922 57.112 56.100 0.150 0.000 0.980 3 R CB -0.366 30.024 30.300 0.151 0.000 0.875 3 R HN 0.414 nan 8.270 nan 0.000 0.445 4 S N -0.586 115.102 115.700 -0.020 0.000 2.556 4 S HA 0.560 5.060 4.470 0.049 0.000 0.271 4 S C -1.108 173.143 174.600 -0.582 0.000 1.135 4 S CA -0.684 57.328 58.200 -0.313 0.000 0.858 4 S CB 3.147 66.222 63.200 -0.208 0.000 1.114 4 S HN -0.135 nan 8.310 nan 0.000 0.468 5 V N 1.979 121.372 119.914 -0.867 0.000 2.777 5 V HA 0.577 4.727 4.120 0.049 0.000 0.306 5 V C -1.571 174.168 176.094 -0.593 0.000 1.112 5 V CA -0.609 61.211 62.300 -0.800 0.000 0.917 5 V CB 2.191 33.449 31.823 -0.941 0.000 1.018 5 V HN 0.919 nan 8.190 nan 0.000 0.426 6 D N 2.655 122.726 120.400 -0.548 0.000 2.330 6 D HA 0.253 4.923 4.640 0.049 0.000 0.249 6 D C 0.215 176.330 176.300 -0.308 0.000 1.306 6 D CA -0.416 53.394 54.000 -0.315 0.000 0.956 6 D CB 0.843 41.522 40.800 -0.202 0.000 1.261 6 D HN 0.518 nan 8.370 nan 0.000 0.544 7 W N 2.068 123.291 121.300 -0.129 0.000 2.538 7 W HA -0.023 4.666 4.660 0.048 0.000 0.254 7 W C 2.115 178.585 176.519 -0.081 0.000 1.249 7 W CA 0.048 57.273 57.345 -0.200 0.000 1.253 7 W CB 0.149 29.456 29.460 -0.255 0.000 1.130 7 W HN 0.240 nan 8.180 nan 0.000 0.618 8 R N 0.387 120.968 120.500 0.135 0.000 2.189 8 R HA -0.127 4.243 4.340 0.049 0.000 0.223 8 R C 1.613 177.942 176.300 0.048 0.000 1.092 8 R CA 1.249 57.404 56.100 0.092 0.000 0.989 8 R CB -0.332 29.978 30.300 0.016 0.000 0.876 8 R HN 0.359 nan 8.270 nan 0.000 0.457 9 E N 0.441 120.644 120.200 0.005 0.000 2.204 9 E HA -0.117 4.262 4.350 0.049 0.000 0.194 9 E C 0.938 177.574 176.600 0.059 0.000 0.989 9 E CA 0.797 57.192 56.400 -0.008 0.000 0.824 9 E CB 0.274 29.929 29.700 -0.075 0.000 0.756 9 E HN 0.092 nan 8.360 nan 0.000 0.477 10 K N -0.621 119.866 120.400 0.145 0.000 2.399 10 K HA 0.169 4.519 4.320 0.049 0.000 0.204 10 K C 0.713 177.516 176.600 0.339 0.000 1.023 10 K CA 0.487 56.955 56.287 0.302 0.000 1.127 10 K CB 1.070 33.840 32.500 0.450 0.000 0.856 10 K HN 0.197 nan 8.250 nan 0.000 0.514 11 G N 1.446 110.312 108.800 0.109 0.000 2.147 11 G HA2 -0.309 3.681 3.960 0.049 0.000 0.244 11 G HA3 -0.309 3.681 3.960 0.049 0.000 0.244 11 G C 0.362 174.847 174.900 -0.691 0.000 1.005 11 G CA 0.113 45.072 45.100 -0.235 0.000 0.713 11 G HN 0.290 nan 8.290 nan 0.000 0.515 12 Y N -0.623 119.427 120.300 -0.417 0.000 2.517 12 Y HA 0.352 4.931 4.550 0.049 0.000 0.281 12 Y C 1.595 177.399 175.900 -0.160 0.000 1.125 12 Y CA 0.449 58.358 58.100 -0.319 0.000 1.283 12 Y CB 0.610 39.068 38.460 -0.003 0.000 1.042 12 Y HN 0.231 nan 8.280 nan 0.000 0.547 13 V N 0.901 120.856 119.914 0.067 0.000 2.495 13 V HA 0.311 4.461 4.120 0.049 0.000 0.298 13 V C 0.331 176.458 176.094 0.054 0.000 1.031 13 V CA -1.155 61.203 62.300 0.098 0.000 0.871 13 V CB 1.252 33.195 31.823 0.200 0.000 0.988 13 V HN 0.194 nan 8.190 nan 0.000 0.432 14 T N 3.469 118.055 114.554 0.052 0.000 2.754 14 T HA 0.477 4.857 4.350 0.049 0.000 0.286 14 T C -2.354 172.396 174.700 0.083 0.000 0.997 14 T CA -1.416 60.713 62.100 0.047 0.000 0.982 14 T CB 0.711 69.604 68.868 0.040 0.000 1.027 14 T HN 0.467 nan 8.240 nan 0.000 0.529 15 P HA 0.263 nan 4.420 nan 0.000 0.272 15 P C -0.531 176.821 177.300 0.087 0.000 1.240 15 P CA -0.652 62.505 63.100 0.095 0.000 0.791 15 P CB 0.247 31.993 31.700 0.076 0.000 0.978 16 V N 2.161 122.131 119.914 0.093 0.000 2.655 16 V HA 0.004 4.153 4.120 0.049 0.000 0.300 16 V C 0.796 176.907 176.094 0.029 0.000 1.044 16 V CA 0.684 63.005 62.300 0.035 0.000 1.095 16 V CB -0.262 31.585 31.823 0.040 0.000 0.952 16 V HN 0.479 nan 8.190 nan 0.000 0.485 17 K N 3.417 123.815 120.400 -0.004 0.000 2.245 17 K HA 0.472 4.821 4.320 0.049 0.000 0.234 17 K C -0.354 176.148 176.600 -0.164 0.000 1.021 17 K CA -0.962 55.317 56.287 -0.013 0.000 0.898 17 K CB 0.961 33.542 32.500 0.136 0.000 1.163 17 K HN 0.536 nan 8.250 nan 0.000 0.459 18 N N 1.737 120.310 118.700 -0.212 0.000 2.448 18 N HA 0.013 4.783 4.740 0.049 0.000 0.279 18 N C 0.014 175.249 175.510 -0.459 0.000 1.025 18 N CA -0.125 52.767 53.050 -0.265 0.000 0.898 18 N CB 1.706 40.154 38.487 -0.065 0.000 1.303 18 N HN 0.686 nan 8.380 nan 0.000 0.495 19 Q N 2.639 122.016 119.800 -0.703 0.000 2.378 19 Q HA 0.160 4.530 4.340 0.049 0.000 0.205 19 Q C 0.912 176.927 176.000 0.024 0.000 0.954 19 Q CA 0.690 56.130 55.803 -0.605 0.000 0.901 19 Q CB 0.025 28.392 28.738 -0.618 0.000 0.981 19 Q HN 0.710 nan 8.270 nan 0.000 0.483 20 G N 1.614 110.383 108.800 -0.051 0.000 2.601 20 G HA2 -0.347 3.642 3.960 0.049 0.000 0.261 20 G HA3 -0.347 3.642 3.960 0.049 0.000 0.261 20 G C -0.696 174.164 174.900 -0.067 0.000 1.289 20 G CA 0.057 45.142 45.100 -0.024 0.000 0.920 20 G HN 0.488 nan 8.290 nan 0.000 0.571 21 Q N -0.219 119.549 119.800 -0.052 0.000 3.181 21 Q HA 0.444 4.814 4.340 0.049 0.000 0.293 21 Q C 0.018 176.011 176.000 -0.012 0.000 1.406 21 Q CA 0.250 56.014 55.803 -0.064 0.000 1.026 21 Q CB 0.204 28.901 28.738 -0.068 0.000 1.630 21 Q HN 0.814 nan 8.270 nan 0.000 0.553 22 c N -0.748 117.868 118.600 0.026 0.000 2.931 22 c HA 0.534 5.134 4.570 0.049 0.000 0.370 22 c C 0.934 175.094 174.090 0.116 0.000 1.071 22 c CA -0.540 55.840 56.329 0.085 0.000 1.266 22 c CB 1.031 43.628 42.510 0.145 0.000 1.691 22 c HN 0.783 nan 8.230 nan 0.000 0.511 23 G N 4.504 113.386 108.800 0.137 0.000 3.353 23 G HA2 0.397 4.387 3.960 0.049 0.000 0.247 23 G HA3 0.397 4.387 3.960 0.049 0.000 0.247 23 G C 0.486 175.557 174.900 0.284 0.000 1.025 23 G CA 0.672 45.887 45.100 0.191 0.000 1.863 23 G HN 1.268 nan 8.290 nan 0.000 0.635 27 A N 1.458 123.609 122.820 -1.115 0.000 1.897 27 A HA 0.055 4.405 4.320 0.049 0.000 0.215 27 A C 1.749 178.959 177.584 -0.623 0.000 1.181 27 A CA 1.932 53.341 52.037 -1.047 0.000 0.620 27 A CB -1.219 16.893 19.000 -1.480 0.000 0.821 27 A HN 0.152 nan 8.150 nan 0.000 0.443 28 F N 0.018 119.683 119.950 -0.476 0.000 2.186 28 F HA -0.099 4.458 4.527 0.050 0.000 0.299 28 F C 2.933 178.599 175.800 -0.224 0.000 1.090 28 F CA 1.428 59.231 58.000 -0.328 0.000 1.307 28 F CB -0.430 38.375 39.000 -0.325 0.000 1.019 28 F HN 0.254 nan 8.300 nan 0.000 0.489 29 S N -0.134 115.532 115.700 -0.057 0.000 2.368 29 S HA -0.154 4.346 4.470 0.049 0.000 0.224 29 S C 2.321 176.914 174.600 -0.011 0.000 1.029 29 S CA 1.111 59.279 58.200 -0.054 0.000 0.988 29 S CB -0.526 62.620 63.200 -0.090 0.000 0.838 29 S HN 0.289 nan 8.310 nan 0.000 0.462 30 A N 1.013 123.779 122.820 -0.090 0.000 1.858 30 A HA -0.093 4.257 4.320 0.049 0.000 0.216 30 A C 2.497 180.150 177.584 0.115 0.000 1.190 30 A CA 2.490 54.496 52.037 -0.051 0.000 0.617 30 A CB -1.770 17.069 19.000 -0.269 0.000 0.827 30 A HN 0.771 nan 8.150 nan 0.000 0.443 31 T N -2.547 111.984 114.554 -0.038 0.000 2.833 31 T HA 0.010 4.390 4.350 0.049 0.000 0.269 31 T C 1.876 176.596 174.700 0.033 0.000 1.054 31 T CA 1.672 63.759 62.100 -0.021 0.000 1.135 31 T CB -0.919 67.855 68.868 -0.156 0.000 0.869 31 T HN 0.442 nan 8.240 nan 0.000 0.466 32 G N 1.272 110.091 108.800 0.033 0.000 2.418 32 G HA2 0.063 4.052 3.960 0.049 0.000 0.217 32 G HA3 0.063 4.052 3.960 0.049 0.000 0.217 32 G C 1.917 176.873 174.900 0.094 0.000 1.158 32 G CA 0.837 45.972 45.100 0.058 0.000 0.771 32 G HN 0.751 nan 8.290 nan 0.000 0.545 33 A N 0.305 123.212 122.820 0.145 0.000 1.898 33 A HA 0.180 4.530 4.320 0.049 0.000 0.216 33 A C 2.399 180.051 177.584 0.112 0.000 1.181 33 A CA 1.082 53.215 52.037 0.159 0.000 0.620 33 A CB -0.418 18.756 19.000 0.290 0.000 0.819 33 A HN 0.338 nan 8.150 nan 0.000 0.442 34 L N -0.674 120.641 121.223 0.153 0.000 2.093 34 L HA -0.189 4.180 4.340 0.049 0.000 0.208 34 L C 2.571 179.481 176.870 0.068 0.000 1.085 34 L CA 1.635 56.536 54.840 0.101 0.000 0.755 34 L CB -0.440 41.708 42.059 0.148 0.000 0.904 34 L HN 0.518 nan 8.230 nan 0.000 0.435 35 E N -0.595 119.647 120.200 0.070 0.000 2.118 35 E HA -0.199 4.181 4.350 0.049 0.000 0.195 35 E C 2.023 178.655 176.600 0.054 0.000 0.992 35 E CA 1.085 57.519 56.400 0.057 0.000 0.804 35 E CB -0.222 29.505 29.700 0.046 0.000 0.741 35 E HN 0.593 nan 8.360 nan 0.000 0.458 36 G N 0.468 109.303 108.800 0.057 0.000 2.394 36 G HA2 -0.225 3.764 3.960 0.049 0.000 0.215 36 G HA3 -0.225 3.764 3.960 0.049 0.000 0.215 36 G C 1.528 176.425 174.900 -0.005 0.000 1.165 36 G CA 0.197 45.335 45.100 0.064 0.000 0.784 36 G HN 0.054 nan 8.290 nan 0.000 0.535 37 Q N -0.141 119.655 119.800 -0.007 0.000 2.079 37 Q HA 0.080 4.450 4.340 0.049 0.000 0.200 37 Q C 2.676 178.648 176.000 -0.046 0.000 0.974 37 Q CA 0.669 56.449 55.803 -0.039 0.000 0.840 37 Q CB -0.377 28.346 28.738 -0.025 0.000 0.898 37 Q HN 0.330 nan 8.270 nan 0.000 0.430 38 M N -0.590 119.004 119.600 -0.010 0.000 2.213 38 M HA -0.102 4.408 4.480 0.049 0.000 0.263 38 M C 1.958 178.234 176.300 -0.041 0.000 1.062 38 M CA 0.901 56.195 55.300 -0.011 0.000 1.105 38 M CB -0.966 31.651 32.600 0.028 0.000 1.385 38 M HN 0.121 nan 8.290 nan 0.000 0.417 39 F N 1.105 120.934 119.950 -0.203 0.000 2.146 39 F HA -0.162 4.394 4.527 0.050 0.000 0.298 39 F C 2.616 178.200 175.800 -0.360 0.000 1.096 39 F CA 1.663 59.486 58.000 -0.296 0.000 1.275 39 F CB -0.381 38.355 39.000 -0.441 0.000 1.008 39 F HN 0.106 nan 8.300 nan 0.000 0.480 40 R N 0.645 120.870 120.500 -0.458 0.000 2.148 40 R HA -0.165 4.205 4.340 0.049 0.000 0.227 40 R C 2.318 178.455 176.300 -0.273 0.000 1.103 40 R CA 1.651 57.515 56.100 -0.394 0.000 0.983 40 R CB -0.343 29.864 30.300 -0.155 0.000 0.874 40 R HN 0.329 nan 8.270 nan 0.000 0.451 41 K N -0.307 119.968 120.400 -0.208 0.000 2.137 41 K HA -0.044 4.306 4.320 0.049 0.000 0.202 41 K C 1.216 177.723 176.600 -0.157 0.000 1.052 41 K CA 1.629 57.832 56.287 -0.140 0.000 0.961 41 K CB 0.286 32.735 32.500 -0.085 0.000 0.741 41 K HN 0.340 nan 8.250 nan 0.000 0.452 42 T N -4.559 109.876 114.554 -0.198 0.000 3.003 42 T HA 0.245 4.625 4.350 0.049 0.000 0.261 42 T C 1.191 175.743 174.700 -0.246 0.000 1.003 42 T CA 0.463 62.463 62.100 -0.166 0.000 0.917 42 T CB 0.812 69.626 68.868 -0.090 0.000 1.084 42 T HN 0.310 nan 8.240 nan 0.000 0.522 43 G N 1.822 110.322 108.800 -0.500 0.000 2.189 43 G HA2 -0.258 3.732 3.960 0.049 0.000 0.267 43 G HA3 -0.258 3.732 3.960 0.049 0.000 0.267 43 G C 0.136 174.833 174.900 -0.340 0.000 0.975 43 G CA 0.073 44.763 45.100 -0.683 0.000 0.644 43 G HN 0.663 nan 8.290 nan 0.000 0.537 44 R N -0.422 120.018 120.500 -0.099 0.000 2.387 44 R HA 0.535 4.904 4.340 0.049 0.000 0.314 44 R C -0.810 175.675 176.300 0.308 0.000 0.958 44 R CA -0.904 55.282 56.100 0.142 0.000 0.846 44 R CB 1.519 31.856 30.300 0.062 0.000 1.147 44 R HN 0.188 nan 8.270 nan 0.000 0.447 45 L N 5.896 127.314 121.223 0.325 0.000 2.255 45 L HA 0.455 4.824 4.340 0.049 0.000 0.289 45 L C -0.911 176.014 176.870 0.092 0.000 1.046 45 L CA 0.096 55.037 54.840 0.169 0.000 0.816 45 L CB 0.640 42.678 42.059 -0.034 0.000 1.197 45 L HN 0.524 nan 8.230 nan 0.000 0.427 46 I N 4.011 124.629 120.570 0.080 0.000 2.439 46 I HA 0.235 4.434 4.170 0.049 0.000 0.285 46 I C 0.135 176.282 176.117 0.051 0.000 1.021 46 I CA -0.552 60.786 61.300 0.065 0.000 1.091 46 I CB 1.904 39.947 38.000 0.071 0.000 1.242 46 I HN 0.573 nan 8.210 nan 0.000 0.439 47 S N 6.968 122.693 115.700 0.042 0.000 2.544 47 S HA 0.308 4.807 4.470 0.049 0.000 0.290 47 S C -0.135 174.480 174.600 0.025 0.000 1.276 47 S CA -0.119 58.098 58.200 0.029 0.000 1.075 47 S CB 0.087 63.304 63.200 0.030 0.000 0.849 47 S HN 0.385 nan 8.310 nan 0.000 0.494 48 L N 3.662 124.886 121.223 0.001 0.000 2.387 48 L HA 0.465 4.835 4.340 0.049 0.000 0.266 48 L C 0.689 177.518 176.870 -0.068 0.000 1.059 48 L CA -0.784 54.053 54.840 -0.006 0.000 0.801 48 L CB 1.301 43.361 42.059 0.001 0.000 1.223 48 L HN 0.580 nan 8.230 nan 0.000 0.456 49 S N -0.104 115.561 115.700 -0.058 0.000 2.416 49 S HA 0.127 4.626 4.470 0.049 0.000 0.287 49 S C 0.617 175.042 174.600 -0.293 0.000 1.139 49 S CA -0.556 57.564 58.200 -0.133 0.000 1.058 49 S CB 0.532 63.691 63.200 -0.068 0.000 0.967 49 S HN 0.597 nan 8.310 nan 0.000 0.495 50 E N 3.215 123.148 120.200 -0.444 0.000 2.152 50 E HA -0.091 4.289 4.350 0.049 0.000 0.192 50 E C 1.873 178.219 176.600 -0.424 0.000 0.983 50 E CA 0.796 56.803 56.400 -0.654 0.000 0.818 50 E CB -0.122 28.758 29.700 -1.367 0.000 0.758 50 E HN 0.697 nan 8.360 nan 0.000 0.467 51 Q N 0.779 120.431 119.800 -0.247 0.000 2.135 51 Q HA -0.164 4.205 4.340 0.049 0.000 0.204 51 Q C 1.745 177.383 176.000 -0.603 0.000 0.981 51 Q CA 1.882 57.541 55.803 -0.239 0.000 0.856 51 Q CB -0.348 28.339 28.738 -0.085 0.000 0.902 51 Q HN 0.411 nan 8.270 nan 0.000 0.425 52 N N -1.282 116.829 118.700 -0.982 0.000 2.104 52 N HA -0.156 4.614 4.740 0.049 0.000 0.190 52 N C 1.561 176.825 175.510 -0.411 0.000 1.024 52 N CA 1.091 53.592 53.050 -0.915 0.000 0.853 52 N CB -0.049 38.140 38.487 -0.497 0.000 1.008 52 N HN 0.267 nan 8.380 nan 0.000 0.424 53 L N 0.138 121.153 121.223 -0.346 0.000 2.027 53 L HA -0.114 4.255 4.340 0.049 0.000 0.206 53 L C 2.342 179.148 176.870 -0.108 0.000 1.074 53 L CA 0.680 55.359 54.840 -0.269 0.000 0.745 53 L CB -0.454 41.463 42.059 -0.236 0.000 0.898 53 L HN 0.099 nan 8.230 nan 0.000 0.433 54 V N -0.027 119.809 119.914 -0.130 0.000 2.343 54 V HA -0.282 3.868 4.120 0.049 0.000 0.247 54 V C 1.930 178.047 176.094 0.039 0.000 1.051 54 V CA 1.931 64.265 62.300 0.056 0.000 1.036 54 V CB -0.488 31.338 31.823 0.005 0.000 0.654 54 V HN 0.459 nan 8.190 nan 0.000 0.451 55 D N -1.209 119.166 120.400 -0.043 0.000 2.289 55 D HA -0.026 4.643 4.640 0.049 0.000 0.207 55 D C 1.773 178.058 176.300 -0.025 0.000 0.966 55 D CA 1.202 55.207 54.000 0.008 0.000 0.868 55 D CB 0.039 40.896 40.800 0.094 0.000 0.943 55 D HN 0.521 nan 8.370 nan 0.000 0.514 56 c N 0.095 118.602 118.600 -0.155 0.000 3.188 56 c HA 0.114 4.713 4.570 0.049 0.000 0.315 56 c C 2.076 175.911 174.090 -0.425 0.000 1.285 56 c CA -0.138 56.058 56.329 -0.223 0.000 1.729 56 c CB -0.473 41.931 42.510 -0.178 0.000 2.257 56 c HN 0.241 nan 8.230 nan 0.000 0.645 57 S N 1.211 116.585 115.700 -0.543 0.000 2.754 57 S HA 0.161 4.660 4.470 0.049 0.000 0.223 57 S C 1.548 176.036 174.600 -0.186 0.000 0.951 57 S CA 0.707 58.657 58.200 -0.416 0.000 0.954 57 S CB -0.471 62.533 63.200 -0.328 0.000 0.780 57 S HN 0.590 nan 8.310 nan 0.000 0.509 58 G N 2.987 111.706 108.800 -0.135 0.000 2.418 58 G HA2 -0.084 3.905 3.960 0.049 0.000 0.217 58 G HA3 -0.084 3.905 3.960 0.049 0.000 0.217 58 G C -0.702 174.129 174.900 -0.116 0.000 1.158 58 G CA 0.527 45.562 45.100 -0.109 0.000 0.771 58 G HN 0.529 nan 8.290 nan 0.000 0.545 59 P HA -0.063 nan 4.420 nan 0.000 0.218 59 P C 1.538 178.750 177.300 -0.146 0.000 1.148 59 P CA 0.991 64.046 63.100 -0.075 0.000 0.822 59 P CB 0.072 31.764 31.700 -0.014 0.000 0.784 60 Q N -1.879 117.816 119.800 -0.176 0.000 2.472 60 Q HA 0.221 4.591 4.340 0.049 0.000 0.208 60 Q C 1.490 177.027 176.000 -0.772 0.000 0.958 60 Q CA 1.156 56.757 55.803 -0.337 0.000 0.932 60 Q CB -0.550 28.082 28.738 -0.177 0.000 1.007 60 Q HN 0.273 nan 8.270 nan 0.000 0.508 61 G N -1.064 107.431 108.800 -0.509 0.000 2.229 61 G HA2 -0.178 3.811 3.960 0.049 0.000 0.189 61 G HA3 -0.178 3.811 3.960 0.049 0.000 0.189 61 G C -0.005 174.817 174.900 -0.130 0.000 1.000 61 G CA -0.465 44.357 45.100 -0.463 0.000 0.663 61 G HN 0.210 nan 8.290 nan 0.000 0.493 62 N N 0.983 119.555 118.700 -0.213 0.000 2.467 62 N HA 0.415 5.184 4.740 0.049 0.000 0.262 62 N C 0.198 175.538 175.510 -0.283 0.000 1.234 62 N CA 0.195 52.985 53.050 -0.433 0.000 0.952 62 N CB 0.735 38.723 38.487 -0.832 0.000 1.158 62 N HN 0.217 nan 8.380 nan 0.000 0.463 63 E N 0.547 120.579 120.200 -0.280 0.000 2.989 63 E HA 0.210 4.590 4.350 0.049 0.000 0.207 63 E C 1.057 177.687 176.600 0.051 0.000 0.989 63 E CA -0.441 55.906 56.400 -0.089 0.000 1.186 63 E CB -0.000 29.653 29.700 -0.078 0.000 1.141 63 E HN 0.840 nan 8.360 nan 0.000 0.454 64 G N 1.197 110.101 108.800 0.173 0.000 2.651 64 G HA2 -0.421 3.569 3.960 0.049 0.000 0.315 64 G HA3 -0.421 3.569 3.960 0.049 0.000 0.315 64 G C 1.183 176.309 174.900 0.376 0.000 1.258 64 G CA 0.519 45.808 45.100 0.315 0.000 1.002 64 G HN 0.460 nan 8.290 nan 0.000 0.551 65 c N 1.467 120.198 118.600 0.218 0.000 2.511 65 c HA 0.179 4.778 4.570 0.049 0.000 0.277 65 c C 1.963 176.151 174.090 0.164 0.000 1.451 65 c CA 0.778 57.221 56.329 0.190 0.000 1.735 65 c CB -1.457 41.118 42.510 0.108 0.000 1.704 65 c HN 0.534 nan 8.230 nan 0.000 0.571 66 N N 0.668 119.455 118.700 0.146 0.000 2.235 66 N HA 0.296 5.066 4.740 0.049 0.000 0.209 66 N C 0.723 176.278 175.510 0.076 0.000 1.122 66 N CA 0.854 53.955 53.050 0.084 0.000 0.845 66 N CB 0.576 39.085 38.487 0.037 0.000 1.004 66 N HN 0.610 nan 8.380 nan 0.000 0.499 67 G N -1.283 107.620 108.800 0.172 0.000 2.479 67 G HA2 0.338 4.328 3.960 0.049 0.000 0.686 67 G HA3 0.338 4.328 3.960 0.049 0.000 0.686 67 G C -0.348 174.300 174.900 -0.420 0.000 1.295 67 G CA -0.513 44.627 45.100 0.067 0.000 0.922 67 G HN 0.528 nan 8.290 nan 0.000 0.582 68 G N -1.724 106.632 108.800 -0.740 0.000 2.323 68 G HA2 0.630 4.620 3.960 0.049 0.000 0.291 68 G HA3 0.630 4.620 3.960 0.049 0.000 0.291 68 G C -1.595 172.826 174.900 -0.798 0.000 1.278 68 G CA -0.198 44.166 45.100 -1.225 0.000 0.860 68 G HN 1.403 nan 8.290 nan 0.000 0.504 69 L N 0.058 120.815 121.223 -0.776 0.000 2.388 69 L HA 0.434 4.804 4.340 0.049 0.000 0.264 69 L C 1.144 177.793 176.870 -0.367 0.000 0.998 69 L CA -1.034 53.473 54.840 -0.554 0.000 0.817 69 L CB 2.176 43.670 42.059 -0.940 0.000 1.338 69 L HN 0.597 nan 8.230 nan 0.000 0.414 70 M N 0.255 119.656 119.600 -0.330 0.000 2.159 70 M HA -0.141 4.369 4.480 0.049 0.000 0.263 70 M C 1.349 177.059 176.300 -0.985 0.000 1.063 70 M CA 1.601 56.569 55.300 -0.553 0.000 1.110 70 M CB -0.400 31.918 32.600 -0.470 0.000 1.374 70 M HN 0.553 nan 8.290 nan 0.000 0.411 71 D N -0.892 119.070 120.400 -0.730 0.000 2.123 71 D HA -0.171 4.499 4.640 0.049 0.000 0.196 71 D C 1.982 178.006 176.300 -0.460 0.000 0.992 71 D CA 1.324 54.821 54.000 -0.839 0.000 0.833 71 D CB -0.283 39.948 40.800 -0.948 0.000 0.954 71 D HN 0.324 nan 8.370 nan 0.000 0.455 72 Y N 1.092 121.142 120.300 -0.416 0.000 2.224 72 Y HA -0.046 4.535 4.550 0.051 0.000 0.289 72 Y C 2.470 178.289 175.900 -0.135 0.000 1.146 72 Y CA 0.288 58.243 58.100 -0.242 0.000 1.182 72 Y CB -1.158 37.123 38.460 -0.297 0.000 0.983 72 Y HN -0.085 nan 8.280 nan 0.000 0.524 73 A N 0.009 122.810 122.820 -0.032 0.000 1.877 73 A HA -0.169 4.180 4.320 0.049 0.000 0.216 73 A C 2.028 179.690 177.584 0.131 0.000 1.186 73 A CA 1.604 53.673 52.037 0.054 0.000 0.620 73 A CB -1.238 17.740 19.000 -0.036 0.000 0.822 73 A HN 0.287 nan 8.150 nan 0.000 0.443 74 F N -0.128 119.875 119.950 0.089 0.000 2.126 74 F HA -0.165 4.391 4.527 0.050 0.000 0.299 74 F C 2.532 178.441 175.800 0.182 0.000 1.096 74 F CA 1.519 59.588 58.000 0.116 0.000 1.255 74 F CB -1.190 37.864 39.000 0.089 0.000 0.997 74 F HN 0.288 nan 8.300 nan 0.000 0.479 75 Q N -0.352 119.676 119.800 0.380 0.000 2.124 75 Q HA -0.246 4.123 4.340 0.049 0.000 0.202 75 Q C 2.148 178.264 176.000 0.194 0.000 0.977 75 Q CA 1.672 57.668 55.803 0.322 0.000 0.850 75 Q CB -0.925 27.994 28.738 0.303 0.000 0.901 75 Q HN 0.523 nan 8.270 nan 0.000 0.429 76 Y N -0.385 119.961 120.300 0.077 0.000 2.097 76 Y HA -0.216 4.363 4.550 0.050 0.000 0.282 76 Y C 1.906 177.809 175.900 0.005 0.000 1.152 76 Y CA 1.898 60.008 58.100 0.015 0.000 1.136 76 Y CB -0.550 37.912 38.460 0.003 0.000 0.975 76 Y HN -0.012 nan 8.280 nan 0.000 0.498 77 V N 1.210 121.089 119.914 -0.058 0.000 2.324 77 V HA -0.387 3.763 4.120 0.049 0.000 0.250 77 V C 2.485 178.482 176.094 -0.161 0.000 1.060 77 V CA 2.416 64.620 62.300 -0.161 0.000 1.042 77 V CB -0.986 30.887 31.823 0.085 0.000 0.650 77 V HN 0.583 nan 8.190 nan 0.000 0.450 78 Q N -0.252 119.526 119.800 -0.037 0.000 2.046 78 Q HA -0.240 4.129 4.340 0.049 0.000 0.200 78 Q C 1.958 177.905 176.000 -0.089 0.000 0.975 78 Q CA 2.051 57.837 55.803 -0.029 0.000 0.836 78 Q CB -0.135 28.627 28.738 0.040 0.000 0.896 78 Q HN 0.629 nan 8.270 nan 0.000 0.428 79 D N 0.149 120.481 120.400 -0.113 0.000 2.117 79 D HA -0.145 4.525 4.640 0.049 0.000 0.197 79 D C 1.541 177.711 176.300 -0.216 0.000 0.987 79 D CA 1.273 55.196 54.000 -0.128 0.000 0.829 79 D CB -0.414 40.329 40.800 -0.096 0.000 0.961 79 D HN 0.303 nan 8.370 nan 0.000 0.460 80 N N -0.372 118.068 118.700 -0.433 0.000 2.331 80 N HA -0.071 4.698 4.740 0.049 0.000 0.180 80 N C 1.133 176.454 175.510 -0.315 0.000 1.019 80 N CA 1.604 54.324 53.050 -0.551 0.000 0.881 80 N CB 0.108 37.874 38.487 -1.202 0.000 0.972 80 N HN 0.196 nan 8.380 nan 0.000 0.435 81 G N -2.221 106.448 108.800 -0.219 0.000 2.143 81 G HA2 -0.033 3.957 3.960 0.049 0.000 0.249 81 G HA3 -0.033 3.957 3.960 0.049 0.000 0.249 81 G C 0.311 175.191 174.900 -0.034 0.000 0.981 81 G CA 0.363 45.412 45.100 -0.086 0.000 0.665 81 G HN 0.878 nan 8.290 nan 0.000 0.528 82 G N -1.759 106.979 108.800 -0.104 0.000 2.321 82 G HA2 0.608 4.598 3.960 0.049 0.000 0.298 82 G HA3 0.608 4.598 3.960 0.049 0.000 0.298 82 G C -1.984 172.916 174.900 -0.000 0.000 1.385 82 G CA 0.043 45.163 45.100 0.034 0.000 0.856 82 G HN 1.561 nan 8.290 nan 0.000 0.584 83 L N 0.378 121.721 121.223 0.200 0.000 2.526 83 L HA 0.628 4.998 4.340 0.049 0.000 0.263 83 L C -1.106 175.965 176.870 0.335 0.000 0.943 83 L CA -0.708 54.287 54.840 0.258 0.000 0.859 83 L CB 2.069 44.225 42.059 0.162 0.000 1.313 83 L HN 0.580 nan 8.230 nan 0.000 0.406 84 D N 1.675 122.335 120.400 0.432 0.000 2.368 84 D HA 0.302 4.972 4.640 0.049 0.000 0.240 84 D C 0.029 176.462 176.300 0.220 0.000 1.169 84 D CA 0.261 54.471 54.000 0.351 0.000 0.906 84 D CB 1.200 42.278 40.800 0.463 0.000 1.187 84 D HN 0.648 nan 8.370 nan 0.000 0.435 85 S N 0.160 115.971 115.700 0.185 0.000 2.603 85 S HA 0.067 4.566 4.470 0.049 0.000 0.268 85 S C 1.127 175.788 174.600 0.101 0.000 1.317 85 S CA -0.591 57.681 58.200 0.120 0.000 1.012 85 S CB 1.692 64.957 63.200 0.107 0.000 0.926 85 S HN 0.426 nan 8.310 nan 0.000 0.539 86 E N 0.877 121.115 120.200 0.062 0.000 2.130 86 E HA -0.231 4.148 4.350 0.049 0.000 0.196 86 E C 1.840 178.480 176.600 0.067 0.000 0.998 86 E CA 1.969 58.400 56.400 0.052 0.000 0.806 86 E CB -0.258 29.459 29.700 0.029 0.000 0.738 86 E HN 0.856 nan 8.360 nan 0.000 0.459 87 E N -0.513 119.715 120.200 0.046 0.000 2.077 87 E HA -0.185 4.195 4.350 0.049 0.000 0.193 87 E C 1.892 178.474 176.600 -0.029 0.000 0.989 87 E CA 1.551 57.962 56.400 0.017 0.000 0.800 87 E CB -0.125 29.583 29.700 0.013 0.000 0.746 87 E HN 0.393 nan 8.360 nan 0.000 0.452 88 S N -0.969 114.699 115.700 -0.053 0.000 2.446 88 S HA -0.108 4.392 4.470 0.049 0.000 0.225 88 S C 0.713 175.258 174.600 -0.092 0.000 1.016 88 S CA 0.157 58.229 58.200 -0.212 0.000 0.943 88 S CB 0.039 63.026 63.200 -0.354 0.000 0.786 88 S HN 0.298 nan 8.310 nan 0.000 0.508 89 Y N 2.999 123.263 120.300 -0.060 0.000 2.748 89 Y HA 0.550 5.130 4.550 0.050 0.000 0.359 89 Y C -3.042 172.865 175.900 0.012 0.000 1.030 89 Y CA -3.528 54.565 58.100 -0.013 0.000 1.169 89 Y CB 0.516 38.998 38.460 0.038 0.000 1.127 89 Y HN 0.116 nan 8.280 nan 0.000 0.644 90 P HA -0.087 nan 4.420 nan 0.000 0.266 90 P C -0.896 176.535 177.300 0.219 0.000 1.193 90 P CA 0.418 63.623 63.100 0.175 0.000 0.770 90 P CB 0.459 32.217 31.700 0.098 0.000 0.836 91 Y N 2.092 122.428 120.300 0.059 0.000 2.319 91 Y HA 0.103 4.682 4.550 0.049 0.000 0.328 91 Y C 1.183 177.121 175.900 0.063 0.000 1.133 91 Y CA 0.363 58.491 58.100 0.047 0.000 1.265 91 Y CB 0.702 39.210 38.460 0.081 0.000 1.218 91 Y HN 0.487 nan 8.280 nan 0.000 0.508 92 E N 3.773 123.610 120.200 -0.604 0.000 2.572 92 E HA 0.309 4.689 4.350 0.049 0.000 0.220 92 E C 0.604 176.828 176.600 -0.628 0.000 0.945 92 E CA 0.391 56.525 56.400 -0.442 0.000 1.070 92 E CB 0.517 30.097 29.700 -0.200 0.000 1.090 92 E HN 0.799 nan 8.360 nan 0.000 0.506 93 A N 1.335 123.376 122.820 -1.299 0.000 2.872 93 A HA -0.186 4.164 4.320 0.049 0.000 0.273 93 A C 0.399 177.836 177.584 -0.245 0.000 1.442 93 A CA 1.520 53.148 52.037 -0.681 0.000 0.801 93 A CB -2.143 16.691 19.000 -0.278 0.000 1.031 93 A HN 0.247 nan 8.150 nan 0.000 0.582 94 T N -1.444 112.976 114.554 -0.222 0.000 3.047 94 T HA 0.454 4.834 4.350 0.049 0.000 0.340 94 T C -0.956 173.715 174.700 -0.048 0.000 1.421 94 T CA 0.196 62.244 62.100 -0.088 0.000 1.090 94 T CB 1.356 70.178 68.868 -0.077 0.000 1.292 94 T HN 0.660 nan 8.240 nan 0.000 0.480 95 E N 2.686 122.886 120.200 -0.000 0.000 2.324 95 E HA 0.315 4.694 4.350 0.049 0.000 0.271 95 E C -0.138 176.474 176.600 0.020 0.000 1.028 95 E CA -0.193 56.221 56.400 0.023 0.000 0.890 95 E CB 0.502 30.227 29.700 0.042 0.000 1.004 95 E HN 0.476 nan 8.360 nan 0.000 0.431 96 E N 1.529 121.752 120.200 0.038 0.000 2.428 96 E HA 0.226 4.606 4.350 0.049 0.000 0.259 96 E C -0.650 175.990 176.600 0.066 0.000 0.930 96 E CA -0.760 55.668 56.400 0.048 0.000 0.823 96 E CB 1.151 30.888 29.700 0.062 0.000 1.403 96 E HN 0.559 nan 8.360 nan 0.000 0.415 97 S N -0.640 115.099 115.700 0.066 0.000 2.576 97 S HA 0.086 4.586 4.470 0.049 0.000 0.276 97 S C 0.558 175.231 174.600 0.122 0.000 1.339 97 S CA -0.829 57.415 58.200 0.073 0.000 1.039 97 S CB 0.546 63.778 63.200 0.053 0.000 0.902 97 S HN 0.596 nan 8.310 nan 0.000 0.516 98 c N 3.518 122.197 118.600 0.132 0.000 2.638 98 c HA 0.256 4.855 4.570 0.049 0.000 0.410 98 c C 0.934 175.155 174.090 0.217 0.000 1.404 98 c CA -0.088 56.365 56.329 0.207 0.000 1.651 98 c CB -1.463 41.156 42.510 0.182 0.000 2.495 98 c HN 0.980 nan 8.230 nan 0.000 0.606 99 K N 4.761 125.338 120.400 0.296 0.000 2.758 99 K HA 0.068 4.417 4.320 0.049 0.000 0.208 99 K C -0.460 176.211 176.600 0.118 0.000 1.091 99 K CA -0.341 55.988 56.287 0.070 0.000 1.059 99 K CB 0.296 32.664 32.500 -0.219 0.000 0.801 99 K HN 0.779 nan 8.250 nan 0.000 0.470 100 Y N 2.436 122.908 120.300 0.286 0.000 2.717 100 Y HA -0.027 4.552 4.550 0.050 0.000 0.330 100 Y C -0.175 175.837 175.900 0.185 0.000 1.217 100 Y CA 0.114 58.407 58.100 0.323 0.000 1.506 100 Y CB 0.282 38.938 38.460 0.326 0.000 1.268 100 Y HN 0.087 nan 8.280 nan 0.000 0.561 101 N N 8.767 127.067 118.700 -0.668 0.000 2.491 101 N HA 0.250 5.020 4.740 0.049 0.000 0.274 101 N C -2.249 172.809 175.510 -0.754 0.000 1.023 101 N CA -2.085 50.644 53.050 -0.536 0.000 0.902 101 N CB 2.050 40.498 38.487 -0.064 0.000 1.267 101 N HN 0.391 nan 8.380 nan 0.000 0.503 102 P HA -0.176 nan 4.420 nan 0.000 0.221 102 P C 0.984 178.173 177.300 -0.185 0.000 1.145 102 P CA 1.035 63.956 63.100 -0.299 0.000 0.795 102 P CB 0.570 32.232 31.700 -0.062 0.000 0.775 103 K N -0.633 119.596 120.400 -0.286 0.000 2.283 103 K HA -0.134 4.215 4.320 0.049 0.000 0.202 103 K C 0.900 177.214 176.600 -0.478 0.000 1.048 103 K CA 1.029 57.075 56.287 -0.401 0.000 0.948 103 K CB -0.221 31.932 32.500 -0.579 0.000 0.742 103 K HN 0.120 nan 8.250 nan 0.000 0.458 104 Y N 0.191 120.448 120.300 -0.071 0.000 2.555 104 Y HA 0.215 4.795 4.550 0.049 0.000 0.259 104 Y C 0.399 176.321 175.900 0.037 0.000 1.179 104 Y CA -0.474 57.616 58.100 -0.016 0.000 1.230 104 Y CB 0.574 39.023 38.460 -0.019 0.000 1.146 104 Y HN -0.096 nan 8.280 nan 0.000 0.526 105 S N 1.101 116.883 115.700 0.137 0.000 2.516 105 S HA 0.231 4.731 4.470 0.049 0.000 0.282 105 S C 0.906 175.591 174.600 0.142 0.000 1.286 105 S CA 0.038 58.355 58.200 0.195 0.000 1.066 105 S CB 0.537 63.868 63.200 0.218 0.000 0.884 105 S HN 0.321 nan 8.310 nan 0.000 0.491 106 V N 2.123 122.124 119.914 0.145 0.000 3.330 106 V HA 0.782 4.932 4.120 0.049 0.000 0.309 106 V C 0.186 176.333 176.094 0.088 0.000 1.481 106 V CA 0.286 62.648 62.300 0.105 0.000 1.068 106 V CB -0.596 31.290 31.823 0.104 0.000 0.935 106 V HN 0.954 nan 8.190 nan 0.000 0.453 107 A N 0.384 123.263 122.820 0.099 0.000 2.594 107 A HA 0.857 5.206 4.320 0.049 0.000 0.291 107 A C -0.981 176.647 177.584 0.072 0.000 1.105 107 A CA -0.484 51.600 52.037 0.079 0.000 0.694 107 A CB 2.011 21.062 19.000 0.086 0.000 1.291 107 A HN 0.463 nan 8.150 nan 0.000 0.410 108 N N -0.906 117.826 118.700 0.053 0.000 3.265 108 N HA 0.475 5.245 4.740 0.049 0.000 0.235 108 N C -2.549 172.980 175.510 0.031 0.000 1.343 108 N CA -0.277 52.796 53.050 0.037 0.000 0.904 108 N CB 1.741 40.243 38.487 0.025 0.000 1.492 108 N HN 0.910 nan 8.380 nan 0.000 0.504 109 D N -1.059 119.359 120.400 0.029 0.000 2.602 109 D HA 0.204 4.874 4.640 0.049 0.000 0.236 109 D C -0.948 175.361 176.300 0.016 0.000 1.209 109 D CA -0.436 53.577 54.000 0.022 0.000 0.831 109 D CB 1.767 42.585 40.800 0.031 0.000 1.478 109 D HN 0.178 nan 8.370 nan 0.000 0.438 110 T N -0.005 114.549 114.554 -0.000 0.000 3.242 110 T HA 0.593 4.973 4.350 0.049 0.000 0.253 110 T C 0.465 175.147 174.700 -0.031 0.000 0.946 110 T CA 0.614 62.706 62.100 -0.014 0.000 0.944 110 T CB -1.371 67.483 68.868 -0.023 0.000 1.122 110 T HN 1.092 nan 8.240 nan 0.000 0.546 111 G N 1.473 110.278 108.800 0.009 0.000 2.352 111 G HA2 0.235 4.224 3.960 0.049 0.000 0.324 111 G HA3 0.235 4.224 3.960 0.049 0.000 0.324 111 G C -1.099 173.810 174.900 0.015 0.000 1.249 111 G CA -0.346 44.736 45.100 -0.029 0.000 1.053 111 G HN 0.922 nan 8.290 nan 0.000 0.492 112 F N -2.573 117.315 119.950 -0.102 0.000 2.686 112 F HA 0.818 5.375 4.527 0.050 0.000 0.311 112 F C -0.677 174.963 175.800 -0.268 0.000 1.128 112 F CA -1.508 56.353 58.000 -0.233 0.000 0.946 112 F CB 1.506 40.456 39.000 -0.084 0.000 1.336 112 F HN 0.635 nan 8.300 nan 0.000 0.457 113 V N 1.465 121.186 119.914 -0.321 0.000 2.448 113 V HA 0.341 4.491 4.120 0.049 0.000 0.295 113 V C -1.079 174.914 176.094 -0.168 0.000 1.025 113 V CA -0.688 61.393 62.300 -0.365 0.000 0.859 113 V CB 1.599 33.046 31.823 -0.627 0.000 0.988 113 V HN 0.723 nan 8.190 nan 0.000 0.431 114 D N 4.710 125.116 120.400 0.010 0.000 2.280 114 D HA 0.341 5.010 4.640 0.049 0.000 0.243 114 D C -0.117 176.202 176.300 0.031 0.000 1.129 114 D CA -0.266 53.775 54.000 0.068 0.000 0.848 114 D CB 1.780 42.649 40.800 0.116 0.000 1.107 114 D HN 0.193 nan 8.370 nan 0.000 0.471 115 I N 3.405 124.006 120.570 0.053 0.000 2.575 115 I HA 0.135 4.334 4.170 0.049 0.000 0.285 115 I C -1.832 174.317 176.117 0.052 0.000 1.085 115 I CA -2.130 59.216 61.300 0.076 0.000 1.403 115 I CB -0.121 37.945 38.000 0.110 0.000 1.409 115 I HN -0.003 nan 8.210 nan 0.000 0.557 116 P HA 0.021 nan 4.420 nan 0.000 0.264 116 P C -0.325 176.996 177.300 0.036 0.000 1.183 116 P CA -0.051 63.073 63.100 0.041 0.000 0.763 116 P CB 0.247 31.974 31.700 0.045 0.000 0.807 117 K N 2.460 122.875 120.400 0.026 0.000 2.978 117 K HA 0.010 4.359 4.320 0.049 0.000 0.261 117 K C 0.176 176.794 176.600 0.031 0.000 1.181 117 K CA 0.321 56.620 56.287 0.019 0.000 1.164 117 K CB -0.405 32.102 32.500 0.012 0.000 1.331 117 K HN 0.414 nan 8.250 nan 0.000 0.266 118 Q N -0.088 119.737 119.800 0.042 0.000 2.331 118 Q HA 0.129 4.499 4.340 0.049 0.000 0.272 118 Q C 0.092 176.146 176.000 0.090 0.000 1.062 118 Q CA -0.407 55.433 55.803 0.062 0.000 0.806 118 Q CB 1.805 30.578 28.738 0.059 0.000 1.312 118 Q HN 0.180 nan 8.270 nan 0.000 0.431 119 E N 1.371 121.654 120.200 0.137 0.000 2.153 119 E HA -0.217 4.163 4.350 0.049 0.000 0.194 119 E C 1.190 177.942 176.600 0.253 0.000 0.988 119 E CA 0.619 57.178 56.400 0.265 0.000 0.811 119 E CB 0.302 30.216 29.700 0.356 0.000 0.746 119 E HN 0.365 nan 8.360 nan 0.000 0.466 120 K N 1.228 121.709 120.400 0.136 0.000 2.057 120 K HA -0.137 4.213 4.320 0.049 0.000 0.207 120 K C 1.938 178.598 176.600 0.100 0.000 1.049 120 K CA 1.447 57.784 56.287 0.084 0.000 0.931 120 K CB -0.189 32.341 32.500 0.050 0.000 0.714 120 K HN 0.088 nan 8.250 nan 0.000 0.440 121 A N 1.286 124.166 122.820 0.100 0.000 1.930 121 A HA -0.116 4.234 4.320 0.049 0.000 0.217 121 A C 2.142 179.801 177.584 0.126 0.000 1.175 121 A CA 1.170 53.267 52.037 0.099 0.000 0.627 121 A CB -0.510 18.538 19.000 0.081 0.000 0.815 121 A HN 0.344 nan 8.150 nan 0.000 0.443 122 L N -0.631 120.667 121.223 0.126 0.000 2.083 122 L HA -0.108 4.262 4.340 0.049 0.000 0.209 122 L C 2.392 179.412 176.870 0.249 0.000 1.083 122 L CA 2.412 57.308 54.840 0.093 0.000 0.752 122 L CB -0.511 41.470 42.059 -0.130 0.000 0.899 122 L HN 0.537 nan 8.230 nan 0.000 0.433 123 M N -1.004 118.814 119.600 0.364 0.000 2.086 123 M HA -0.246 4.263 4.480 0.049 0.000 0.261 123 M C 2.181 178.618 176.300 0.228 0.000 1.067 123 M CA 1.802 57.253 55.300 0.252 0.000 1.116 123 M CB -0.123 32.419 32.600 -0.098 0.000 1.348 123 M HN 0.176 nan 8.290 nan 0.000 0.407 124 K N 0.171 120.671 120.400 0.168 0.000 2.057 124 K HA -0.115 4.235 4.320 0.049 0.000 0.207 124 K C 2.039 178.748 176.600 0.181 0.000 1.049 124 K CA 1.432 57.815 56.287 0.159 0.000 0.931 124 K CB -0.348 32.221 32.500 0.115 0.000 0.714 124 K HN 0.448 nan 8.250 nan 0.000 0.440 125 A N 1.203 124.128 122.820 0.174 0.000 1.858 125 A HA -0.144 4.206 4.320 0.049 0.000 0.216 125 A C 2.420 180.095 177.584 0.151 0.000 1.190 125 A CA 1.598 53.713 52.037 0.129 0.000 0.617 125 A CB -0.815 18.278 19.000 0.154 0.000 0.827 125 A HN 0.071 nan 8.150 nan 0.000 0.443 126 V N -0.144 119.941 119.914 0.285 0.000 2.287 126 V HA -0.269 3.880 4.120 0.049 0.000 0.248 126 V C 3.011 179.457 176.094 0.586 0.000 1.053 126 V CA 2.078 64.646 62.300 0.447 0.000 1.027 126 V CB -1.208 30.994 31.823 0.631 0.000 0.646 126 V HN 0.625 nan 8.190 nan 0.000 0.447 127 A N 0.121 123.229 122.820 0.480 0.000 2.067 127 A HA -0.141 4.209 4.320 0.049 0.000 0.219 127 A C 2.287 180.091 177.584 0.366 0.000 1.158 127 A CA 2.120 54.381 52.037 0.373 0.000 0.661 127 A CB -0.505 18.681 19.000 0.311 0.000 0.801 127 A HN 0.654 nan 8.150 nan 0.000 0.452 128 T N -5.501 109.223 114.554 0.283 0.000 3.003 128 T HA 0.302 4.682 4.350 0.049 0.000 0.261 128 T C 1.100 175.845 174.700 0.074 0.000 1.003 128 T CA 0.824 63.040 62.100 0.192 0.000 0.917 128 T CB 0.491 69.428 68.868 0.116 0.000 1.084 128 T HN 0.026 nan 8.240 nan 0.000 0.522 129 V N 0.328 120.219 119.914 -0.038 0.000 3.219 129 V HA 0.661 4.811 4.120 0.049 0.000 0.240 129 V C 1.477 177.275 176.094 -0.494 0.000 1.222 129 V CA 0.610 62.728 62.300 -0.304 0.000 1.181 129 V CB 0.130 31.573 31.823 -0.634 0.000 0.941 129 V HN 0.923 nan 8.190 nan 0.000 0.471 130 G N 0.158 108.555 108.800 -0.672 0.000 2.316 130 G HA2 0.023 4.012 3.960 0.049 0.000 0.349 130 G HA3 0.023 4.012 3.960 0.049 0.000 0.349 130 G C -3.230 171.276 174.900 -0.657 0.000 1.274 130 G CA -0.788 43.463 45.100 -1.415 0.000 1.018 130 G HN 0.098 nan 8.290 nan 0.000 0.486 131 P HA 0.358 nan 4.420 nan 0.000 0.264 131 P C -0.108 177.197 177.300 0.009 0.000 1.183 131 P CA 0.133 63.218 63.100 -0.026 0.000 0.763 131 P CB 0.339 32.074 31.700 0.059 0.000 0.807 132 I N 1.632 122.254 120.570 0.086 0.000 2.474 132 I HA 0.209 4.408 4.170 0.049 0.000 0.294 132 I C 0.450 176.632 176.117 0.109 0.000 1.005 132 I CA -0.544 60.824 61.300 0.112 0.000 1.113 132 I CB 1.587 39.652 38.000 0.109 0.000 1.289 132 I HN 0.173 nan 8.210 nan 0.000 0.436 133 S N 4.821 120.617 115.700 0.159 0.000 2.528 133 S HA 0.565 5.064 4.470 0.049 0.000 0.277 133 S C 0.027 174.645 174.600 0.030 0.000 1.297 133 S CA -0.504 57.763 58.200 0.111 0.000 1.052 133 S CB 1.059 64.383 63.200 0.208 0.000 0.917 133 S HN 0.511 nan 8.310 nan 0.000 0.492 134 V N -0.159 119.728 119.914 -0.046 0.000 3.159 134 V HA 1.028 5.178 4.120 0.049 0.000 0.308 134 V C -0.738 175.278 176.094 -0.131 0.000 1.190 134 V CA -1.278 60.965 62.300 -0.095 0.000 1.037 134 V CB 1.553 33.288 31.823 -0.147 0.000 1.060 134 V HN 0.898 nan 8.190 nan 0.000 0.437 135 A N 2.902 125.643 122.820 -0.133 0.000 2.365 135 A HA 0.994 5.344 4.320 0.049 0.000 0.318 135 A C -0.536 176.962 177.584 -0.144 0.000 1.091 135 A CA -0.564 51.388 52.037 -0.141 0.000 0.763 135 A CB 1.216 20.145 19.000 -0.119 0.000 1.248 135 A HN 1.993 nan 8.150 nan 0.000 0.442 136 I N -1.459 119.013 120.570 -0.163 0.000 2.969 136 I HA 0.596 4.795 4.170 0.049 0.000 0.307 136 I C -1.145 174.860 176.117 -0.185 0.000 1.149 136 I CA -0.923 60.274 61.300 -0.172 0.000 1.008 136 I CB 2.286 40.163 38.000 -0.205 0.000 1.232 136 I HN 0.482 nan 8.210 nan 0.000 0.435 137 D N 3.662 123.962 120.400 -0.167 0.000 2.402 137 D HA 0.459 5.128 4.640 0.049 0.000 0.235 137 D C 0.451 176.622 176.300 -0.214 0.000 1.226 137 D CA -0.113 53.806 54.000 -0.135 0.000 0.918 137 D CB 1.281 42.055 40.800 -0.042 0.000 1.043 137 D HN 0.717 nan 8.370 nan 0.000 0.506 138 A N 2.912 125.503 122.820 -0.382 0.000 2.465 138 A HA 0.376 4.726 4.320 0.049 0.000 0.255 138 A C 1.585 179.000 177.584 -0.282 0.000 1.274 138 A CA -0.015 51.574 52.037 -0.747 0.000 0.920 138 A CB 0.120 18.253 19.000 -1.446 0.000 1.033 138 A HN 0.528 nan 8.150 nan 0.000 0.516 139 G N -0.216 108.468 108.800 -0.193 0.000 3.295 139 G HA2 0.320 4.310 3.960 0.049 0.000 0.231 139 G HA3 0.320 4.310 3.960 0.049 0.000 0.231 139 G C -0.009 174.666 174.900 -0.374 0.000 1.277 139 G CA -0.003 44.950 45.100 -0.245 0.000 1.013 139 G HN 0.631 nan 8.290 nan 0.000 0.509 140 H N -1.320 117.785 119.070 0.058 0.000 2.622 140 H HA 0.267 4.829 4.556 0.009 0.000 0.363 140 H C 1.088 176.472 175.328 0.094 0.000 1.151 140 H CA -0.693 55.408 56.048 0.089 0.000 1.184 140 H CB 1.538 31.378 29.762 0.130 0.000 1.643 140 H HN 0.285 nan 8.280 nan 0.000 0.531 141 E N 0.545 120.799 120.200 0.091 0.000 2.265 141 E HA -0.204 4.176 4.350 0.049 0.000 0.196 141 E C 1.358 177.828 176.600 -0.216 0.000 0.996 141 E CA 1.391 57.639 56.400 -0.253 0.000 0.832 141 E CB -0.001 29.533 29.700 -0.277 0.000 0.756 141 E HN 0.554 nan 8.360 nan 0.000 0.491 142 S N 0.457 116.299 115.700 0.237 0.000 2.399 142 S HA -0.186 4.313 4.470 0.049 0.000 0.231 142 S C 1.774 176.733 174.600 0.599 0.000 1.022 142 S CA 0.740 59.205 58.200 0.442 0.000 0.983 142 S CB -0.543 62.910 63.200 0.422 0.000 0.803 142 S HN 0.402 nan 8.310 nan 0.000 0.480 143 F N 1.604 121.779 119.950 0.377 0.000 2.234 143 F HA 0.264 4.820 4.527 0.049 0.000 0.296 143 F C 1.893 177.976 175.800 0.471 0.000 1.089 143 F CA 0.564 58.701 58.000 0.229 0.000 1.343 143 F CB -0.372 38.651 39.000 0.038 0.000 1.040 143 F HN 0.240 nan 8.300 nan 0.000 0.498 144 L N -0.553 120.899 121.223 0.381 0.000 2.083 144 L HA -0.167 4.203 4.340 0.049 0.000 0.209 144 L C 1.459 178.543 176.870 0.356 0.000 1.083 144 L CA 1.868 56.911 54.840 0.339 0.000 0.752 144 L CB -0.858 41.128 42.059 -0.122 0.000 0.899 144 L HN 0.064 nan 8.230 nan 0.000 0.433 145 F N -2.089 118.056 119.950 0.326 0.000 2.765 145 F HA 0.152 4.709 4.527 0.051 0.000 0.302 145 F C 0.574 176.393 175.800 0.031 0.000 1.111 145 F CA -1.312 56.786 58.000 0.163 0.000 1.359 145 F CB -1.680 37.402 39.000 0.136 0.000 1.097 145 F HN -0.047 nan 8.300 nan 0.000 0.577 146 Y N 2.355 122.664 120.300 0.014 0.000 2.810 146 Y HA 0.039 4.618 4.550 0.048 0.000 0.332 146 Y C 0.939 176.510 175.900 -0.548 0.000 1.243 146 Y CA 0.127 58.060 58.100 -0.278 0.000 1.537 146 Y CB 0.456 38.582 38.460 -0.556 0.000 1.265 146 Y HN 0.060 nan 8.280 nan 0.000 0.572 147 K N 2.743 122.452 120.400 -1.153 0.000 2.410 147 K HA 0.182 4.531 4.320 0.049 0.000 0.204 147 K C -0.641 175.289 176.600 -1.117 0.000 1.268 147 K CA 0.558 56.284 56.287 -0.934 0.000 0.896 147 K CB 0.454 32.684 32.500 -0.451 0.000 1.401 147 K HN 0.650 nan 8.250 nan 0.000 0.479 148 E N -1.041 118.564 120.200 -0.992 0.000 2.447 148 E HA 0.627 5.007 4.350 0.049 0.000 0.279 148 E C -0.095 176.406 176.600 -0.165 0.000 1.053 148 E CA -0.674 55.404 56.400 -0.537 0.000 0.840 148 E CB 0.565 30.099 29.700 -0.277 0.000 1.409 148 E HN 0.157 nan 8.360 nan 0.000 0.461 149 G N -0.369 108.435 108.800 0.007 0.000 2.728 149 G HA2 -0.124 3.866 3.960 0.049 0.000 0.294 149 G HA3 -0.124 3.866 3.960 0.049 0.000 0.294 149 G C -0.657 174.372 174.900 0.215 0.000 1.342 149 G CA -0.487 44.665 45.100 0.087 0.000 0.866 149 G HN 0.718 nan 8.290 nan 0.000 0.534 150 I N 0.964 121.632 120.570 0.163 0.000 2.363 150 I HA 0.179 4.379 4.170 0.049 0.000 0.292 150 I C 0.475 176.775 176.117 0.305 0.000 1.075 150 I CA -0.339 61.087 61.300 0.208 0.000 1.333 150 I CB 0.625 38.732 38.000 0.179 0.000 1.415 150 I HN 0.496 nan 8.210 nan 0.000 0.502 151 Y N 8.473 128.900 120.300 0.212 0.000 2.537 151 Y HA 0.181 4.757 4.550 0.044 0.000 0.339 151 Y C -0.986 175.125 175.900 0.352 0.000 1.066 151 Y CA -0.117 58.119 58.100 0.227 0.000 1.357 151 Y CB 0.267 38.731 38.460 0.005 0.000 1.175 151 Y HN 0.409 nan 8.280 nan 0.000 0.525 152 F N 6.796 126.520 119.950 -0.376 0.000 2.612 152 F HA 0.360 4.924 4.527 0.062 0.000 0.332 152 F C -1.460 174.140 175.800 -0.333 0.000 1.167 152 F CA -0.840 56.978 58.000 -0.302 0.000 0.970 152 F CB 1.054 39.888 39.000 -0.277 0.000 1.234 152 F HN 0.480 nan 8.300 nan 0.000 0.453 153 E N 8.460 128.244 120.200 -0.693 0.000 2.102 153 E HA 0.484 4.863 4.350 0.049 0.000 0.263 153 E C -2.392 173.819 176.600 -0.648 0.000 0.894 153 E CA -2.771 53.259 56.400 -0.617 0.000 0.746 153 E CB 1.659 31.067 29.700 -0.485 0.000 1.129 153 E HN 0.319 nan 8.360 nan 0.000 0.416 154 P HA -0.089 nan 4.420 nan 0.000 0.217 154 P C 0.025 177.212 177.300 -0.188 0.000 1.148 154 P CA 1.108 64.054 63.100 -0.256 0.000 0.828 154 P CB 0.325 32.014 31.700 -0.017 0.000 0.783 155 D N -2.482 117.767 120.400 -0.253 0.000 2.325 155 D HA 0.038 4.707 4.640 0.049 0.000 0.225 155 D C -0.122 176.014 176.300 -0.274 0.000 1.096 155 D CA -0.111 53.773 54.000 -0.192 0.000 0.844 155 D CB -0.424 40.315 40.800 -0.102 0.000 0.925 155 D HN 0.055 nan 8.370 nan 0.000 0.513 156 c N 0.143 118.514 118.600 -0.381 0.000 2.676 156 c HA 0.399 4.999 4.570 0.049 0.000 0.416 156 c C 0.640 174.661 174.090 -0.115 0.000 1.299 156 c CA -0.299 55.854 56.329 -0.294 0.000 2.048 156 c CB 0.257 42.462 42.510 -0.508 0.000 2.713 156 c HN 0.250 nan 8.230 nan 0.000 0.624 157 S N 1.130 116.808 115.700 -0.037 0.000 2.509 157 S HA 0.426 4.925 4.470 0.049 0.000 0.297 157 S C 0.675 175.247 174.600 -0.047 0.000 1.118 157 S CA -0.157 58.030 58.200 -0.021 0.000 1.074 157 S CB 1.253 64.457 63.200 0.007 0.000 1.038 157 S HN 0.943 nan 8.310 nan 0.000 0.498 158 S N 2.931 118.616 115.700 -0.025 0.000 2.540 158 S HA 0.289 4.788 4.470 0.049 0.000 0.218 158 S C 0.775 175.364 174.600 -0.018 0.000 0.977 158 S CA -0.349 57.839 58.200 -0.020 0.000 0.918 158 S CB -0.109 63.098 63.200 0.011 0.000 0.806 158 S HN 0.780 nan 8.310 nan 0.000 0.496 159 E N 1.828 122.017 120.200 -0.018 0.000 2.134 159 E HA 0.032 4.412 4.350 0.049 0.000 0.194 159 E C -0.603 175.979 176.600 -0.031 0.000 0.937 159 E CA 0.635 57.023 56.400 -0.019 0.000 0.874 159 E CB -0.064 29.629 29.700 -0.011 0.000 0.853 159 E HN 0.723 nan 8.360 nan 0.000 0.471 160 D N 1.102 121.483 120.400 -0.032 0.000 2.428 160 D HA 0.266 4.936 4.640 0.049 0.000 0.221 160 D C -0.628 175.639 176.300 -0.055 0.000 1.123 160 D CA -0.161 53.814 54.000 -0.042 0.000 0.869 160 D CB 0.595 41.373 40.800 -0.037 0.000 1.032 160 D HN -0.188 nan 8.370 nan 0.000 0.506 161 M N 2.057 121.618 119.600 -0.066 0.000 2.318 161 M HA 0.268 4.778 4.480 0.049 0.000 0.347 161 M C 0.191 176.447 176.300 -0.074 0.000 1.175 161 M CA -0.493 54.759 55.300 -0.080 0.000 1.075 161 M CB 1.733 34.278 32.600 -0.090 0.000 1.614 161 M HN 0.408 nan 8.290 nan 0.000 0.456 162 D N -1.267 119.089 120.400 -0.073 0.000 2.520 162 D HA 0.089 4.759 4.640 0.049 0.000 0.223 162 D C -0.473 175.843 176.300 0.026 0.000 1.186 162 D CA 0.061 54.037 54.000 -0.041 0.000 0.821 162 D CB 0.005 40.770 40.800 -0.059 0.000 1.072 162 D HN 0.526 nan 8.370 nan 0.000 0.518 163 H N 0.275 119.247 119.070 -0.163 0.000 2.906 163 H HA 0.621 5.207 4.556 0.050 0.000 0.324 163 H C -0.300 174.922 175.328 -0.177 0.000 0.973 163 H CA -0.728 55.211 56.048 -0.181 0.000 1.321 163 H CB 1.475 31.036 29.762 -0.335 0.000 1.535 163 H HN 0.049 nan 8.280 nan 0.000 0.518 164 G N 4.102 112.744 108.800 -0.263 0.000 2.349 164 G HA2 0.504 4.493 3.960 0.049 0.000 0.281 164 G HA3 0.504 4.493 3.960 0.049 0.000 0.281 164 G C -0.304 174.310 174.900 -0.477 0.000 1.182 164 G CA 0.212 45.147 45.100 -0.275 0.000 0.899 164 G HN 0.604 nan 8.290 nan 0.000 0.455 165 V N 0.788 120.480 119.914 -0.371 0.000 3.105 165 V HA 0.853 5.003 4.120 0.049 0.000 0.311 165 V C -0.868 175.128 176.094 -0.162 0.000 1.282 165 V CA -1.397 60.699 62.300 -0.341 0.000 1.065 165 V CB 1.721 33.333 31.823 -0.351 0.000 1.136 165 V HN 0.643 nan 8.190 nan 0.000 0.469 166 L N 0.568 121.725 121.223 -0.109 0.000 2.406 166 L HA 0.727 5.096 4.340 0.049 0.000 0.272 166 L C -0.766 176.139 176.870 0.059 0.000 0.980 166 L CA -0.312 54.521 54.840 -0.013 0.000 0.831 166 L CB 1.767 43.831 42.059 0.008 0.000 1.253 166 L HN 0.607 nan 8.230 nan 0.000 0.406 167 V N 6.142 126.108 119.914 0.087 0.000 2.389 167 V HA 0.134 4.283 4.120 0.049 0.000 0.264 167 V C 0.968 177.224 176.094 0.269 0.000 1.049 167 V CA 0.231 62.640 62.300 0.181 0.000 0.932 167 V CB 1.198 33.087 31.823 0.110 0.000 1.011 167 V HN 0.693 nan 8.190 nan 0.000 0.475 168 V N 2.358 122.480 119.914 0.347 0.000 3.621 168 V HA 0.790 4.940 4.120 0.049 0.000 0.285 168 V C 0.709 177.060 176.094 0.429 0.000 1.346 168 V CA 0.822 63.362 62.300 0.400 0.000 1.104 168 V CB -0.270 31.790 31.823 0.396 0.000 0.913 168 V HN 0.972 nan 8.190 nan 0.000 0.432 169 G N -0.098 108.942 108.800 0.401 0.000 2.336 169 G HA2 0.504 4.494 3.960 0.049 0.000 0.286 169 G HA3 0.504 4.494 3.960 0.049 0.000 0.286 169 G C -1.538 173.591 174.900 0.383 0.000 1.269 169 G CA -0.072 45.171 45.100 0.238 0.000 0.873 169 G HN 1.216 nan 8.290 nan 0.000 0.494 170 Y N -2.325 118.031 120.300 0.094 0.000 2.662 170 Y HA 0.829 5.408 4.550 0.049 0.000 0.334 170 Y C 0.115 175.808 175.900 -0.344 0.000 1.185 170 Y CA -0.418 57.611 58.100 -0.118 0.000 1.074 170 Y CB 1.002 39.288 38.460 -0.289 0.000 1.330 170 Y HN 1.906 nan 8.280 nan 0.000 0.458 171 G N 0.707 109.164 108.800 -0.572 0.000 2.578 171 G HA2 0.623 4.612 3.960 0.049 0.000 0.302 171 G HA3 0.623 4.612 3.960 0.049 0.000 0.302 171 G C -2.045 172.456 174.900 -0.664 0.000 1.243 171 G CA -0.332 44.427 45.100 -0.567 0.000 0.843 171 G HN 1.309 nan 8.290 nan 0.000 0.486 172 F N -1.190 118.488 119.950 -0.452 0.000 2.668 172 F HA 0.850 5.406 4.527 0.048 0.000 0.309 172 F C -0.874 174.995 175.800 0.116 0.000 1.117 172 F CA -1.327 56.576 58.000 -0.161 0.000 0.951 172 F CB 1.273 40.200 39.000 -0.121 0.000 1.323 172 F HN 0.510 nan 8.300 nan 0.000 0.451 173 E N 0.966 121.323 120.200 0.262 0.000 2.222 173 E HA 0.571 4.951 4.350 0.049 0.000 0.267 173 E C -0.715 176.003 176.600 0.196 0.000 0.963 173 E CA -1.132 55.356 56.400 0.147 0.000 0.837 173 E CB 1.994 31.785 29.700 0.151 0.000 1.183 173 E HN 0.683 nan 8.360 nan 0.000 0.403 181 K N 0.668 121.116 120.400 0.081 0.000 2.098 181 K HA 0.477 4.826 4.320 0.049 0.000 0.258 181 K C -1.074 175.549 176.600 0.038 0.000 0.973 181 K CA -0.518 55.764 56.287 -0.007 0.000 0.898 181 K CB 1.136 33.560 32.500 -0.126 0.000 1.057 181 K HN 0.235 nan 8.250 nan 0.000 0.447 182 Y N -2.020 118.264 120.300 -0.027 0.000 2.638 182 Y HA 0.506 5.085 4.550 0.048 0.000 0.335 182 Y C -1.923 173.967 175.900 -0.016 0.000 1.155 182 Y CA -1.697 56.414 58.100 0.019 0.000 1.046 182 Y CB 0.623 39.158 38.460 0.124 0.000 1.303 182 Y HN 0.507 nan 8.280 nan 0.000 0.460 183 W N 2.486 124.047 121.300 0.435 0.000 2.478 183 W HA 0.648 5.337 4.660 0.047 0.000 0.318 183 W C -0.841 175.955 176.519 0.462 0.000 1.062 183 W CA -0.851 56.720 57.345 0.376 0.000 1.210 183 W CB 1.760 31.384 29.460 0.273 0.000 1.325 183 W HN 0.468 nan 8.180 nan 0.000 0.496 184 L N 4.422 126.043 121.223 0.663 0.000 2.342 184 L HA 0.303 4.672 4.340 0.049 0.000 0.285 184 L C -0.474 176.683 176.870 0.477 0.000 1.095 184 L CA -0.353 54.796 54.840 0.516 0.000 0.843 184 L CB 0.004 42.296 42.059 0.388 0.000 1.201 184 L HN 0.161 nan 8.230 nan 0.000 0.445 185 V N 5.031 125.204 119.914 0.431 0.000 2.417 185 V HA 0.270 4.419 4.120 0.049 0.000 0.291 185 V C 0.128 176.322 176.094 0.167 0.000 1.024 185 V CA -0.861 61.610 62.300 0.285 0.000 0.861 185 V CB 1.832 33.772 31.823 0.195 0.000 0.985 185 V HN 0.572 nan 8.190 nan 0.000 0.436 186 K N 4.054 124.428 120.400 -0.043 0.000 2.262 186 K HA 0.324 4.674 4.320 0.049 0.000 0.282 186 K C -0.195 176.207 176.600 -0.330 0.000 1.066 186 K CA -0.360 55.629 56.287 -0.496 0.000 0.901 186 K CB 0.622 32.883 32.500 -0.400 0.000 1.089 186 K HN 0.723 nan 8.250 nan 0.000 0.476 187 N N 0.941 119.430 118.700 -0.352 0.000 2.491 187 N HA 0.172 4.942 4.740 0.049 0.000 0.279 187 N C -0.627 174.672 175.510 -0.352 0.000 1.236 187 N CA -0.472 52.339 53.050 -0.400 0.000 0.982 187 N CB 1.335 39.483 38.487 -0.565 0.000 1.194 187 N HN 0.499 nan 8.380 nan 0.000 0.582 188 S N -0.411 115.058 115.700 -0.384 0.000 2.668 188 S HA 0.276 4.776 4.470 0.049 0.000 0.244 188 S C -0.633 173.898 174.600 -0.115 0.000 1.140 188 S CA -0.668 57.335 58.200 -0.327 0.000 1.134 188 S CB -0.601 62.291 63.200 -0.514 0.000 0.954 188 S HN 0.543 nan 8.310 nan 0.000 0.490 189 W N 2.077 123.175 121.300 -0.336 0.000 2.926 189 W HA 0.627 5.313 4.660 0.042 0.000 0.419 189 W C 1.094 177.529 176.519 -0.141 0.000 0.993 189 W CA -0.394 56.768 57.345 -0.305 0.000 2.025 189 W CB -0.155 28.995 29.460 -0.516 0.000 1.152 189 W HN 0.796 nan 8.180 nan 0.000 0.659 190 G N 1.393 110.241 108.800 0.079 0.000 2.707 190 G HA2 -0.245 3.744 3.960 0.049 0.000 0.686 190 G HA3 -0.245 3.744 3.960 0.049 0.000 0.686 190 G C 0.609 175.602 174.900 0.156 0.000 1.315 190 G CA -0.175 44.980 45.100 0.092 0.000 0.832 190 G HN 0.314 nan 8.290 nan 0.000 0.573 191 E N -0.644 119.636 120.200 0.134 0.000 2.478 191 E HA 0.122 4.502 4.350 0.049 0.000 0.194 191 E C 1.260 177.956 176.600 0.160 0.000 1.045 191 E CA 0.953 57.445 56.400 0.153 0.000 0.868 191 E CB 0.141 29.912 29.700 0.119 0.000 0.885 191 E HN 0.406 nan 8.360 nan 0.000 0.505 192 E N 0.368 120.666 120.200 0.164 0.000 2.385 192 E HA -0.020 4.360 4.350 0.049 0.000 0.194 192 E C -0.172 176.533 176.600 0.175 0.000 1.013 192 E CA 0.199 56.680 56.400 0.135 0.000 0.866 192 E CB -0.131 29.634 29.700 0.108 0.000 0.832 192 E HN 0.366 nan 8.360 nan 0.000 0.500 193 W N 1.894 123.239 121.300 0.075 0.000 2.251 193 W HA 0.373 5.060 4.660 0.044 0.000 0.329 193 W C 1.229 177.794 176.519 0.077 0.000 1.234 193 W CA 1.116 58.520 57.345 0.097 0.000 1.228 193 W CB 0.522 30.096 29.460 0.188 0.000 1.135 193 W HN 0.297 nan 8.180 nan 0.000 0.576 194 G N 4.257 112.498 108.800 -0.930 0.000 2.594 194 G HA2 -0.356 3.634 3.960 0.049 0.000 0.297 194 G HA3 -0.356 3.634 3.960 0.049 0.000 0.297 194 G C -0.199 174.511 174.900 -0.316 0.000 1.273 194 G CA 0.568 45.139 45.100 -0.882 0.000 0.974 194 G HN 0.704 nan 8.290 nan 0.000 0.552 195 M N 2.061 121.617 119.600 -0.073 0.000 2.923 195 M HA 0.433 4.943 4.480 0.049 0.000 0.311 195 M C 1.343 177.740 176.300 0.162 0.000 1.376 195 M CA 1.045 56.356 55.300 0.018 0.000 1.468 195 M CB 0.293 32.923 32.600 0.050 0.000 1.151 195 M HN 2.019 nan 8.290 nan 0.000 0.517 196 G N 1.059 109.936 108.800 0.128 0.000 2.203 196 G HA2 -0.221 3.769 3.960 0.049 0.000 0.263 196 G HA3 -0.221 3.769 3.960 0.049 0.000 0.263 196 G C 0.749 175.829 174.900 0.300 0.000 1.012 196 G CA 0.402 45.618 45.100 0.194 0.000 0.749 196 G HN 1.155 nan 8.290 nan 0.000 0.512 197 G N -2.921 106.068 108.800 0.315 0.000 2.195 197 G HA2 -0.165 3.824 3.960 0.049 0.000 0.224 197 G HA3 -0.165 3.824 3.960 0.049 0.000 0.224 197 G C 0.263 175.308 174.900 0.242 0.000 0.990 197 G CA 0.566 45.853 45.100 0.312 0.000 0.639 197 G HN 1.163 nan 8.290 nan 0.000 0.514 198 Y N -0.849 119.609 120.300 0.263 0.000 2.519 198 Y HA 0.747 5.327 4.550 0.049 0.000 0.324 198 Y C 0.428 176.491 175.900 0.271 0.000 1.214 198 Y CA -0.475 57.770 58.100 0.241 0.000 1.260 198 Y CB 2.163 40.712 38.460 0.149 0.000 1.311 198 Y HN 0.444 nan 8.280 nan 0.000 0.505 199 V N 1.871 122.001 119.914 0.359 0.000 2.851 199 V HA 0.450 4.599 4.120 0.049 0.000 0.307 199 V C -1.656 174.513 176.094 0.125 0.000 1.129 199 V CA -1.123 61.220 62.300 0.072 0.000 0.932 199 V CB 1.829 33.500 31.823 -0.252 0.000 1.024 199 V HN 0.727 nan 8.190 nan 0.000 0.426 200 K N 7.065 127.515 120.400 0.084 0.000 2.264 200 K HA 0.581 4.931 4.320 0.049 0.000 0.277 200 K C -0.697 176.056 176.600 0.254 0.000 1.067 200 K CA -0.225 56.133 56.287 0.119 0.000 0.900 200 K CB 1.438 33.788 32.500 -0.250 0.000 1.124 200 K HN 0.661 nan 8.250 nan 0.000 0.469 201 M N 1.928 121.779 119.600 0.418 0.000 2.404 201 M HA 0.293 4.802 4.480 0.049 0.000 0.338 201 M C -0.119 176.513 176.300 0.555 0.000 1.150 201 M CA -0.726 54.877 55.300 0.506 0.000 1.016 201 M CB 1.929 34.830 32.600 0.501 0.000 1.672 201 M HN 0.685 nan 8.290 nan 0.000 0.448 202 A N 3.503 126.625 122.820 0.503 0.000 2.592 202 A HA -0.041 4.309 4.320 0.049 0.000 0.250 202 A C -0.144 177.681 177.584 0.401 0.000 1.017 202 A CA 0.823 53.083 52.037 0.371 0.000 0.794 202 A CB -0.253 18.904 19.000 0.262 0.000 0.917 202 A HN 0.783 nan 8.150 nan 0.000 0.515 203 K N 2.393 122.897 120.400 0.174 0.000 2.207 203 K HA 0.376 4.725 4.320 0.049 0.000 0.255 203 K C -0.621 175.978 176.600 -0.001 0.000 0.941 203 K CA -0.466 55.803 56.287 -0.030 0.000 0.825 203 K CB 0.695 32.765 32.500 -0.717 0.000 1.119 203 K HN 0.697 nan 8.250 nan 0.000 0.430 204 D N 2.285 122.736 120.400 0.085 0.000 2.870 204 D HA -0.148 4.522 4.640 0.049 0.000 0.228 204 D C -0.641 175.700 176.300 0.068 0.000 1.147 204 D CA 0.623 54.653 54.000 0.051 0.000 0.757 204 D CB -0.310 40.457 40.800 -0.054 0.000 1.091 204 D HN 0.557 nan 8.370 nan 0.000 0.429 205 R N 0.366 120.950 120.500 0.141 0.000 3.135 205 R HA 0.241 4.610 4.340 0.049 0.000 0.343 205 R C 0.284 176.705 176.300 0.202 0.000 1.227 205 R CA -0.548 55.635 56.100 0.137 0.000 1.227 205 R CB 0.030 30.416 30.300 0.143 0.000 1.436 205 R HN 0.222 nan 8.270 nan 0.000 0.595 206 R N 1.043 121.636 120.500 0.156 0.000 3.152 206 R HA -0.226 4.143 4.340 0.049 0.000 0.252 206 R C -0.265 176.141 176.300 0.177 0.000 0.930 206 R CA 0.522 56.710 56.100 0.147 0.000 0.642 206 R CB -1.704 28.675 30.300 0.132 0.000 1.205 206 R HN 0.499 nan 8.270 nan 0.000 0.452 207 N N 0.687 119.503 118.700 0.193 0.000 2.686 207 N HA -0.245 4.524 4.740 0.049 0.000 0.261 207 N C -0.421 175.206 175.510 0.195 0.000 1.001 207 N CA 1.378 54.538 53.050 0.182 0.000 0.764 207 N CB -0.516 38.035 38.487 0.105 0.000 0.898 207 N HN 0.555 nan 8.380 nan 0.000 0.544 208 H N 1.013 120.183 119.070 0.167 0.000 3.125 208 H HA 0.113 4.698 4.556 0.049 0.000 0.310 208 H C 1.168 176.551 175.328 0.091 0.000 0.980 208 H CA 1.193 57.323 56.048 0.138 0.000 1.422 208 H CB 0.006 29.904 29.762 0.226 0.000 1.432 208 H HN 0.481 nan 8.280 nan 0.000 0.577 209 c N 3.068 121.433 118.600 -0.392 0.000 4.265 209 c HA -0.176 4.424 4.570 0.049 0.000 0.287 209 c C 1.657 175.671 174.090 -0.126 0.000 1.451 209 c CA 1.217 57.368 56.329 -0.296 0.000 1.966 209 c CB -2.339 39.984 42.510 -0.312 0.000 1.302 209 c HN 1.459 nan 8.230 nan 0.000 0.794 210 G N -0.274 108.489 108.800 -0.062 0.000 2.221 210 G HA2 -0.344 3.645 3.960 0.049 0.000 0.265 210 G HA3 -0.344 3.645 3.960 0.049 0.000 0.265 210 G C 0.559 175.420 174.900 -0.066 0.000 1.041 210 G CA 0.488 45.562 45.100 -0.044 0.000 0.807 210 G HN 1.046 nan 8.290 nan 0.000 0.502 211 I N -0.696 119.834 120.570 -0.067 0.000 2.423 211 I HA 0.028 4.228 4.170 0.049 0.000 0.254 211 I C 2.343 178.339 176.117 -0.202 0.000 1.151 211 I CA 2.073 63.283 61.300 -0.151 0.000 1.421 211 I CB 0.022 37.902 38.000 -0.200 0.000 1.079 211 I HN 0.423 nan 8.210 nan 0.000 0.431 212 A N -1.231 121.511 122.820 -0.131 0.000 2.387 212 A HA 0.167 4.517 4.320 0.049 0.000 0.234 212 A C 2.010 179.562 177.584 -0.055 0.000 1.253 212 A CA 0.284 52.253 52.037 -0.113 0.000 0.894 212 A CB -0.129 18.840 19.000 -0.053 0.000 0.963 212 A HN 0.367 nan 8.150 nan 0.000 0.508 213 S N -0.060 115.609 115.700 -0.051 0.000 2.436 213 S HA 0.216 4.715 4.470 0.049 0.000 0.228 213 S C 1.196 175.771 174.600 -0.041 0.000 1.014 213 S CA 0.950 59.129 58.200 -0.035 0.000 0.950 213 S CB 0.130 63.309 63.200 -0.035 0.000 0.784 213 S HN 0.825 nan 8.310 nan 0.000 0.504 214 A N 0.857 123.642 122.820 -0.059 0.000 3.176 214 A HA 0.752 5.102 4.320 0.049 0.000 0.265 214 A C 0.036 177.589 177.584 -0.050 0.000 0.936 214 A CA -0.458 51.544 52.037 -0.059 0.000 1.033 214 A CB 0.023 18.973 19.000 -0.084 0.000 1.158 214 A HN 0.322 nan 8.150 nan 0.000 0.485 215 A N 0.901 123.703 122.820 -0.030 0.000 2.327 215 A HA 0.852 5.202 4.320 0.049 0.000 0.283 215 A C 0.495 178.115 177.584 0.061 0.000 1.127 215 A CA 0.406 52.443 52.037 -0.001 0.000 0.810 215 A CB 0.356 19.343 19.000 -0.022 0.000 1.066 215 A HN 1.834 nan 8.150 nan 0.000 0.492 216 S N 0.289 116.062 115.700 0.122 0.000 2.636 216 S HA 0.778 5.277 4.470 0.049 0.000 0.266 216 S C -1.048 173.710 174.600 0.264 0.000 1.147 216 S CA -0.351 57.940 58.200 0.152 0.000 0.815 216 S CB 0.744 64.035 63.200 0.152 0.000 1.119 216 S HN 1.951 nan 8.310 nan 0.000 0.470 217 Y N -2.083 118.250 120.300 0.056 0.000 2.592 217 Y HA 0.852 5.431 4.550 0.049 0.000 0.334 217 Y C -3.408 172.189 175.900 -0.505 0.000 1.136 217 Y CA -2.224 55.763 58.100 -0.188 0.000 1.042 217 Y CB 1.019 39.422 38.460 -0.095 0.000 1.325 217 Y HN 0.617 nan 8.280 nan 0.000 0.457 218 P HA 0.205 nan 4.420 nan 0.000 0.282 218 P C -0.651 176.571 177.300 -0.130 0.000 1.249 218 P CA -0.209 62.491 63.100 -0.668 0.000 0.806 218 P CB 1.726 32.937 31.700 -0.814 0.000 0.984 219 T N -0.247 114.254 114.554 -0.089 0.000 2.744 219 T HA 0.522 4.901 4.350 0.049 0.000 0.291 219 T C 0.499 175.194 174.700 -0.008 0.000 0.957 219 T CA -0.590 61.512 62.100 0.003 0.000 1.002 219 T CB 0.511 69.364 68.868 -0.026 0.000 0.919 219 T HN 0.377 nan 8.240 nan 0.000 0.468 220 V N 0.000 119.917 119.914 0.005 0.000 2.409 220 V HA 0.000 4.150 4.120 0.049 0.000 0.244 220 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 220 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556