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 2y7j_1_A DATA FIRST_RESID 10 DATA SEQUENCE ELPDWAAAKE FYQKYDPKDV IGRGVSSVVR RCVHRATGHE FAVKIMEVTA DATA SEQUENCE ERLSPEQLEE VREATRRETH ILRQVAGHPH IITLIDSYES SSFMFLVFDL DATA SEQUENCE MRKGELFDYL TEKVALSEKE TRSIMRSLLE AVSFLHANNI VHRDLKPENI DATA SEQUENCE LLDDNMQIRL SDFGFSCHLE PGEKLRELCG TPGYLAPEIL KCSMDETHPG DATA SEQUENCE YGKEVDLWAC GVILFTLLAG SPPFWHRRQI LMLRMIMEGQ YQFSSPEWDD DATA SEQUENCE RSSTVKDLIS RLLQVDPEAR LTAEQALQHP FFER 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.580 176.600 -0.034 0.000 1.382 10 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 10 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 11 L N 1.318 122.516 121.223 -0.041 0.000 2.439 11 L HA 0.393 4.735 4.340 0.003 0.000 0.269 11 L C -1.988 174.809 176.870 -0.123 0.000 1.179 11 L CA -1.765 53.018 54.840 -0.095 0.000 0.828 11 L CB 0.069 42.080 42.059 -0.080 0.000 1.106 11 L HN 0.472 nan 8.230 nan 0.000 0.467 12 P HA 0.052 nan 4.420 nan 0.000 0.272 12 P C -0.163 177.002 177.300 -0.226 0.000 1.223 12 P CA -0.360 62.609 63.100 -0.218 0.000 0.784 12 P CB 0.578 32.100 31.700 -0.297 0.000 0.923 13 D N 1.106 121.485 120.400 -0.034 0.000 2.133 13 D HA -0.174 4.468 4.640 0.003 0.000 0.195 13 D C 1.850 178.320 176.300 0.283 0.000 0.997 13 D CA 1.382 55.462 54.000 0.133 0.000 0.840 13 D CB -0.449 40.377 40.800 0.043 0.000 0.947 13 D HN 0.621 nan 8.370 nan 0.000 0.452 14 W N 1.411 122.834 121.300 0.204 0.000 2.374 14 W HA 0.008 4.670 4.660 0.003 0.000 0.288 14 W C 1.875 178.485 176.519 0.151 0.000 1.218 14 W CA 0.963 58.416 57.345 0.179 0.000 1.245 14 W CB -0.919 28.609 29.460 0.113 0.000 1.126 14 W HN -0.070 nan 8.180 nan 0.000 0.545 15 A N 1.889 124.268 122.820 -0.736 0.000 1.872 15 A HA 0.099 4.420 4.320 0.003 0.000 0.214 15 A C 2.385 179.850 177.584 -0.198 0.000 1.187 15 A CA 2.617 54.237 52.037 -0.695 0.000 0.614 15 A CB -1.208 17.197 19.000 -0.992 0.000 0.826 15 A HN 0.317 nan 8.150 nan 0.000 0.442 16 A N 0.009 122.800 122.820 -0.048 0.000 1.902 16 A HA 0.134 4.456 4.320 0.003 0.000 0.217 16 A C 2.508 180.025 177.584 -0.112 0.000 1.181 16 A CA 2.227 54.327 52.037 0.106 0.000 0.623 16 A CB -1.043 18.175 19.000 0.364 0.000 0.818 16 A HN 1.022 nan 8.150 nan 0.000 0.443 17 A N -0.278 122.565 122.820 0.038 0.000 1.877 17 A HA -0.163 4.159 4.320 0.003 0.000 0.216 17 A C 2.177 179.742 177.584 -0.032 0.000 1.186 17 A CA 1.966 53.961 52.037 -0.069 0.000 0.620 17 A CB -0.503 18.667 19.000 0.283 0.000 0.822 17 A HN 0.519 nan 8.150 nan 0.000 0.443 18 K N -0.157 120.283 120.400 0.067 0.000 2.009 18 K HA -0.211 4.111 4.320 0.003 0.000 0.210 18 K C 1.938 178.471 176.600 -0.111 0.000 1.049 18 K CA 1.861 58.188 56.287 0.067 0.000 0.929 18 K CB -0.277 32.339 32.500 0.193 0.000 0.714 18 K HN 0.618 nan 8.250 nan 0.000 0.440 19 E N -0.439 119.624 120.200 -0.229 0.000 2.077 19 E HA -0.197 4.155 4.350 0.003 0.000 0.193 19 E C 1.952 178.089 176.600 -0.772 0.000 0.989 19 E CA 1.284 57.451 56.400 -0.387 0.000 0.800 19 E CB -0.214 29.321 29.700 -0.275 0.000 0.746 19 E HN 0.308 nan 8.360 nan 0.000 0.452 20 F N 0.564 119.798 119.950 -1.193 0.000 2.084 20 F HA -0.221 4.308 4.527 0.003 0.000 0.296 20 F C 1.909 177.314 175.800 -0.658 0.000 1.111 20 F CA 1.422 58.697 58.000 -1.209 0.000 1.224 20 F CB -0.406 37.593 39.000 -1.669 0.000 0.991 20 F HN -0.037 nan 8.300 nan 0.000 0.471 21 Y N 0.397 120.399 120.300 -0.497 0.000 2.421 21 Y HA -0.138 4.414 4.550 0.003 0.000 0.292 21 Y C 2.619 178.319 175.900 -0.333 0.000 1.136 21 Y CA 1.436 59.316 58.100 -0.367 0.000 1.255 21 Y CB -0.974 37.398 38.460 -0.147 0.000 0.991 21 Y HN 0.287 nan 8.280 nan 0.000 0.552 22 Q N 0.351 120.024 119.800 -0.212 0.000 2.137 22 Q HA -0.170 4.172 4.340 0.003 0.000 0.198 22 Q C 2.222 178.036 176.000 -0.310 0.000 0.960 22 Q CA 1.299 56.985 55.803 -0.196 0.000 0.847 22 Q CB 0.074 28.720 28.738 -0.154 0.000 0.915 22 Q HN 0.393 nan 8.270 nan 0.000 0.448 23 K N -1.289 118.832 120.400 -0.466 0.000 2.166 23 K HA -0.001 4.321 4.320 0.003 0.000 0.201 23 K C -0.502 175.562 176.600 -0.893 0.000 1.052 23 K CA 0.380 56.268 56.287 -0.664 0.000 0.969 23 K CB 0.403 32.498 32.500 -0.675 0.000 0.761 23 K HN 0.023 nan 8.250 nan 0.000 0.459 24 Y N 0.171 120.121 120.300 -0.583 0.000 2.446 24 Y HA 0.253 4.805 4.550 0.003 0.000 0.345 24 Y C -0.898 174.766 175.900 -0.393 0.000 0.984 24 Y CA -1.615 56.163 58.100 -0.537 0.000 1.058 24 Y CB 1.693 39.623 38.460 -0.884 0.000 1.220 24 Y HN -0.104 nan 8.280 nan 0.000 0.455 25 D N 4.640 125.059 120.400 0.031 0.000 2.454 25 D HA 0.292 4.934 4.640 0.003 0.000 0.225 25 D C -2.804 173.606 176.300 0.183 0.000 1.081 25 D CA -2.412 51.642 54.000 0.089 0.000 0.864 25 D CB 1.091 41.927 40.800 0.060 0.000 1.040 25 D HN 0.090 nan 8.370 nan 0.000 0.517 26 P HA 0.141 nan 4.420 nan 0.000 0.271 26 P C -0.171 177.251 177.300 0.203 0.000 1.216 26 P CA -0.374 62.906 63.100 0.301 0.000 0.771 26 P CB 1.568 33.527 31.700 0.431 0.000 0.864 27 K N 1.205 121.709 120.400 0.173 0.000 1.932 27 K HA 0.233 4.555 4.320 0.003 0.000 0.262 27 K C 0.128 176.795 176.600 0.111 0.000 0.987 27 K CA -0.358 56.004 56.287 0.125 0.000 1.217 27 K CB -0.417 32.149 32.500 0.109 0.000 2.659 27 K HN 0.533 nan 8.250 nan 0.000 0.982 28 D N 1.684 122.138 120.400 0.090 0.000 2.414 28 D HA 0.024 4.666 4.640 0.003 0.000 0.242 28 D C 0.043 176.392 176.300 0.082 0.000 1.129 28 D CA -0.173 53.873 54.000 0.077 0.000 0.885 28 D CB 0.622 41.460 40.800 0.062 0.000 1.198 28 D HN -0.099 nan 8.370 nan 0.000 0.437 29 V N 2.642 122.599 119.914 0.072 0.000 2.479 29 V HA -0.021 4.101 4.120 0.003 0.000 0.281 29 V C 1.446 177.576 176.094 0.060 0.000 1.031 29 V CA -0.123 62.217 62.300 0.067 0.000 1.038 29 V CB 0.277 32.135 31.823 0.058 0.000 0.981 29 V HN 0.591 nan 8.190 nan 0.000 0.478 30 I N 1.870 122.477 120.570 0.062 0.000 4.139 30 I HA 0.664 4.836 4.170 0.003 0.000 0.335 30 I C 0.713 176.859 176.117 0.048 0.000 1.327 30 I CA 0.154 61.488 61.300 0.056 0.000 1.112 30 I CB 0.700 38.737 38.000 0.061 0.000 1.058 30 I HN 0.615 nan 8.210 nan 0.000 0.396 31 G N 1.342 110.169 108.800 0.044 0.000 2.702 31 G HA2 0.577 4.539 3.960 0.003 0.000 0.296 31 G HA3 0.577 4.539 3.960 0.003 0.000 0.296 31 G C -1.631 173.285 174.900 0.028 0.000 1.463 31 G CA -0.785 44.334 45.100 0.033 0.000 0.890 31 G HN 0.063 nan 8.290 nan 0.000 0.534 32 R N -0.445 120.067 120.500 0.020 0.000 2.807 32 R HA 0.796 5.138 4.340 0.003 0.000 0.276 32 R C -0.146 176.158 176.300 0.006 0.000 0.979 32 R CA -0.638 55.471 56.100 0.016 0.000 0.928 32 R CB 2.632 32.945 30.300 0.021 0.000 1.191 32 R HN 0.834 nan 8.270 nan 0.000 0.471 33 G N -0.302 108.499 108.800 0.002 0.000 2.949 33 G HA2 0.388 4.350 3.960 0.003 0.000 0.285 33 G HA3 0.388 4.350 3.960 0.003 0.000 0.285 33 G C 0.616 175.515 174.900 -0.001 0.000 1.395 33 G CA -0.631 44.466 45.100 -0.005 0.000 0.901 33 G HN 0.274 nan 8.290 nan 0.000 0.519 34 V N 0.136 120.048 119.914 -0.004 0.000 2.220 34 V HA -0.060 4.062 4.120 0.003 0.000 0.246 34 V C 2.120 178.214 176.094 0.001 0.000 1.049 34 V CA 2.274 64.575 62.300 0.002 0.000 1.003 34 V CB -0.525 31.299 31.823 0.003 0.000 0.634 34 V HN 0.505 nan 8.190 nan 0.000 0.444 35 S N -0.112 115.584 115.700 -0.007 0.000 2.562 35 S HA 0.409 4.881 4.470 0.003 0.000 0.246 35 S C 0.130 174.720 174.600 -0.017 0.000 1.056 35 S CA 0.292 58.488 58.200 -0.008 0.000 1.042 35 S CB 0.022 63.216 63.200 -0.010 0.000 0.822 35 S HN 0.802 nan 8.310 nan 0.000 0.465 36 S N -0.434 115.256 115.700 -0.016 0.000 2.596 36 S HA 0.789 5.261 4.470 0.003 0.000 0.270 36 S C -1.353 173.240 174.600 -0.011 0.000 1.155 36 S CA -0.734 57.451 58.200 -0.025 0.000 0.827 36 S CB 1.871 65.055 63.200 -0.027 0.000 1.130 36 S HN 0.040 nan 8.310 nan 0.000 0.467 37 V N 1.176 121.083 119.914 -0.012 0.000 2.841 37 V HA 0.742 4.864 4.120 0.003 0.000 0.310 37 V C -1.463 174.643 176.094 0.021 0.000 1.090 37 V CA -0.562 61.744 62.300 0.010 0.000 0.930 37 V CB 2.059 33.894 31.823 0.020 0.000 1.014 37 V HN 1.016 nan 8.190 nan 0.000 0.425 38 V N 7.233 127.171 119.914 0.039 0.000 2.384 38 V HA 0.663 4.785 4.120 0.003 0.000 0.287 38 V C -0.044 176.097 176.094 0.079 0.000 1.020 38 V CA -0.609 61.729 62.300 0.063 0.000 0.850 38 V CB 1.534 33.392 31.823 0.059 0.000 0.987 38 V HN 0.894 nan 8.190 nan 0.000 0.436 39 R N 2.772 123.334 120.500 0.104 0.000 2.750 39 R HA 0.584 4.926 4.340 0.003 0.000 0.281 39 R C -0.374 176.015 176.300 0.147 0.000 0.972 39 R CA -1.000 55.173 56.100 0.122 0.000 0.912 39 R CB 2.625 33.010 30.300 0.141 0.000 1.187 39 R HN 0.673 nan 8.270 nan 0.000 0.464 40 R N 1.421 122.002 120.500 0.135 0.000 2.543 40 R HA 0.253 4.595 4.340 0.003 0.000 0.277 40 R C -0.683 175.728 176.300 0.185 0.000 1.074 40 R CA -0.065 56.122 56.100 0.146 0.000 1.076 40 R CB 0.397 30.761 30.300 0.107 0.000 0.993 40 R HN 0.821 nan 8.270 nan 0.000 0.459 41 C N 1.335 120.773 119.300 0.230 0.000 2.994 41 C HA 0.726 5.188 4.460 0.003 0.000 0.305 41 C C -0.847 174.343 174.990 0.334 0.000 1.251 41 C CA -1.018 58.167 59.018 0.279 0.000 1.478 41 C CB 1.112 29.046 27.740 0.324 0.000 1.922 41 C HN 0.507 nan 8.230 nan 0.000 0.472 42 V N 2.748 122.852 119.914 0.316 0.000 2.495 42 V HA 0.389 4.511 4.120 0.003 0.000 0.298 42 V C 0.201 176.521 176.094 0.377 0.000 1.031 42 V CA -0.086 62.405 62.300 0.318 0.000 0.871 42 V CB 1.237 33.162 31.823 0.170 0.000 0.988 42 V HN 1.032 nan 8.190 nan 0.000 0.432 43 H N 5.692 125.000 119.070 0.397 0.000 3.086 43 H HA 0.194 4.752 4.556 0.003 0.000 0.265 43 H C 1.278 176.627 175.328 0.034 0.000 1.092 43 H CA 0.064 56.200 56.048 0.148 0.000 1.487 43 H CB 0.497 30.432 29.762 0.288 0.000 1.514 43 H HN 0.638 nan 8.280 nan 0.000 0.497 44 R N 3.342 123.602 120.500 -0.401 0.000 2.113 44 R HA -0.215 4.127 4.340 0.003 0.000 0.244 44 R C 2.191 178.345 176.300 -0.243 0.000 1.142 44 R CA 1.935 57.870 56.100 -0.275 0.000 0.953 44 R CB -0.244 29.884 30.300 -0.288 0.000 0.860 44 R HN 0.648 nan 8.270 nan 0.000 0.438 45 A N 0.220 122.786 122.820 -0.424 0.000 2.015 45 A HA -0.126 4.196 4.320 0.003 0.000 0.219 45 A C 2.134 179.736 177.584 0.029 0.000 1.163 45 A CA 1.844 53.780 52.037 -0.169 0.000 0.646 45 A CB -0.354 18.561 19.000 -0.143 0.000 0.806 45 A HN 0.554 nan 8.150 nan 0.000 0.448 46 T N -6.203 108.472 114.554 0.201 0.000 2.978 46 T HA 0.423 4.775 4.350 0.003 0.000 0.248 46 T C 1.462 176.369 174.700 0.345 0.000 1.018 46 T CA 1.122 63.388 62.100 0.276 0.000 1.026 46 T CB 0.271 69.274 68.868 0.224 0.000 1.032 46 T HN 1.656 nan 8.240 nan 0.000 0.485 47 G N 1.285 110.257 108.800 0.287 0.000 2.159 47 G HA2 -0.219 3.743 3.960 0.003 0.000 0.256 47 G HA3 -0.219 3.743 3.960 0.003 0.000 0.256 47 G C -0.188 174.836 174.900 0.206 0.000 0.977 47 G CA 0.147 45.367 45.100 0.202 0.000 0.652 47 G HN 0.772 nan 8.290 nan 0.000 0.531 48 H N 1.074 120.227 119.070 0.139 0.000 2.652 48 H HA 0.563 5.121 4.556 0.003 0.000 0.349 48 H C 0.588 175.889 175.328 -0.045 0.000 1.099 48 H CA 0.254 56.313 56.048 0.019 0.000 1.417 48 H CB 0.688 30.464 29.762 0.023 0.000 1.457 48 H HN 0.508 nan 8.280 nan 0.000 0.568 49 E N 2.224 122.280 120.200 -0.241 0.000 2.204 49 E HA 0.434 4.786 4.350 0.003 0.000 0.276 49 E C -0.758 175.456 176.600 -0.644 0.000 0.974 49 E CA -0.384 55.882 56.400 -0.225 0.000 0.815 49 E CB 1.493 31.122 29.700 -0.120 0.000 1.119 49 E HN 0.332 nan 8.360 nan 0.000 0.393 50 F N 0.047 120.090 119.950 0.154 0.000 2.894 50 F HA 0.683 5.212 4.527 0.003 0.000 0.332 50 F C -0.585 175.286 175.800 0.119 0.000 1.192 50 F CA -1.028 57.049 58.000 0.128 0.000 0.980 50 F CB 1.184 40.248 39.000 0.106 0.000 1.448 50 F HN 0.434 nan 8.300 nan 0.000 0.514 51 A N 0.697 123.728 122.820 0.350 0.000 2.371 51 A HA 0.735 5.057 4.320 0.003 0.000 0.311 51 A C -1.863 175.879 177.584 0.264 0.000 1.068 51 A CA -0.792 51.404 52.037 0.265 0.000 0.744 51 A CB 1.635 20.776 19.000 0.235 0.000 1.239 51 A HN 0.662 nan 8.150 nan 0.000 0.435 52 V N 2.698 122.733 119.914 0.202 0.000 2.540 52 V HA 0.566 4.688 4.120 0.003 0.000 0.302 52 V C -0.359 175.802 176.094 0.110 0.000 1.035 52 V CA -0.697 61.673 62.300 0.118 0.000 0.873 52 V CB 1.583 33.448 31.823 0.071 0.000 0.992 52 V HN 0.881 nan 8.190 nan 0.000 0.428 53 K N 6.517 126.992 120.400 0.125 0.000 2.263 53 K HA 0.561 4.883 4.320 0.003 0.000 0.272 53 K C -1.117 175.435 176.600 -0.079 0.000 1.033 53 K CA -0.557 55.784 56.287 0.089 0.000 0.884 53 K CB 0.927 33.571 32.500 0.239 0.000 1.107 53 K HN 0.714 nan 8.250 nan 0.000 0.460 54 I N 5.757 126.237 120.570 -0.151 0.000 2.306 54 I HA 0.229 4.401 4.170 0.003 0.000 0.288 54 I C -0.204 175.774 176.117 -0.232 0.000 1.036 54 I CA -0.334 60.756 61.300 -0.349 0.000 1.221 54 I CB 1.229 38.985 38.000 -0.406 0.000 1.385 54 I HN 0.464 nan 8.210 nan 0.000 0.472 55 M N 5.817 125.284 119.600 -0.220 0.000 2.108 55 M HA 0.249 4.731 4.480 0.003 0.000 0.354 55 M C -0.139 176.113 176.300 -0.081 0.000 1.229 55 M CA -0.247 54.987 55.300 -0.111 0.000 1.081 55 M CB 0.807 33.364 32.600 -0.071 0.000 1.606 55 M HN 0.363 nan 8.290 nan 0.000 0.467 56 E N 4.022 124.201 120.200 -0.035 0.000 2.026 56 E HA 0.106 4.458 4.350 0.003 0.000 0.253 56 E C 0.872 177.473 176.600 0.001 0.000 1.056 56 E CA -0.081 56.332 56.400 0.021 0.000 0.927 56 E CB 0.469 30.188 29.700 0.033 0.000 1.172 56 E HN 0.552 nan 8.360 nan 0.000 0.445 57 V N 1.726 121.632 119.914 -0.015 0.000 2.380 57 V HA -0.262 3.860 4.120 0.003 0.000 0.251 57 V C 2.140 178.216 176.094 -0.030 0.000 1.063 57 V CA 2.632 64.914 62.300 -0.030 0.000 1.055 57 V CB -0.713 31.081 31.823 -0.048 0.000 0.657 57 V HN 0.589 nan 8.190 nan 0.000 0.455 58 T N -2.993 111.541 114.554 -0.035 0.000 3.145 58 T HA 0.415 4.767 4.350 0.003 0.000 0.255 58 T C 1.511 176.208 174.700 -0.006 0.000 1.039 58 T CA 0.568 62.651 62.100 -0.029 0.000 0.928 58 T CB 0.529 69.365 68.868 -0.053 0.000 1.029 58 T HN 0.369 nan 8.240 nan 0.000 0.554 59 A N 1.190 124.014 122.820 0.006 0.000 2.019 59 A HA 0.092 4.414 4.320 0.003 0.000 0.219 59 A C 1.121 178.712 177.584 0.012 0.000 1.164 59 A CA 0.658 52.705 52.037 0.017 0.000 0.644 59 A CB -0.243 18.769 19.000 0.020 0.000 0.805 59 A HN 0.674 nan 8.150 nan 0.000 0.449 60 E N -0.742 119.462 120.200 0.006 0.000 2.204 60 E HA 0.524 4.876 4.350 0.003 0.000 0.276 60 E C 0.015 176.618 176.600 0.004 0.000 0.974 60 E CA -0.595 55.809 56.400 0.007 0.000 0.815 60 E CB 0.859 30.562 29.700 0.006 0.000 1.119 60 E HN 0.328 nan 8.360 nan 0.000 0.393 61 R N 3.940 124.444 120.500 0.006 0.000 2.296 61 R HA 0.415 4.757 4.340 0.003 0.000 0.323 61 R C -0.782 175.520 176.300 0.003 0.000 1.067 61 R CA 0.148 56.251 56.100 0.004 0.000 0.946 61 R CB -0.668 29.635 30.300 0.006 0.000 0.991 61 R HN 0.464 nan 8.270 nan 0.000 0.448 62 L N 0.968 122.192 121.223 0.001 0.000 2.376 62 L HA 0.763 5.105 4.340 0.003 0.000 0.258 62 L C 1.044 177.914 176.870 -0.001 0.000 1.013 62 L CA -1.055 53.785 54.840 0.001 0.000 0.822 62 L CB 2.267 44.326 42.059 0.000 0.000 1.388 62 L HN 0.821 nan 8.230 nan 0.000 0.413 63 S N 0.908 116.608 115.700 0.000 0.000 2.576 63 S HA 0.303 4.775 4.470 0.003 0.000 0.272 63 S C -1.673 172.925 174.600 -0.003 0.000 1.352 63 S CA -0.946 57.254 58.200 -0.001 0.000 1.021 63 S CB -0.267 62.933 63.200 0.000 0.000 0.887 63 S HN 0.504 nan 8.310 nan 0.000 0.542 64 P HA -0.064 nan 4.420 nan 0.000 0.219 64 P C 0.614 177.910 177.300 -0.006 0.000 1.146 64 P CA 1.077 64.173 63.100 -0.006 0.000 0.808 64 P CB 0.224 31.921 31.700 -0.006 0.000 0.779 65 E N -0.252 119.945 120.200 -0.004 0.000 2.047 65 E HA -0.167 4.185 4.350 0.003 0.000 0.191 65 E C 2.179 178.778 176.600 -0.002 0.000 0.987 65 E CA 1.176 57.575 56.400 -0.003 0.000 0.799 65 E CB -0.820 28.879 29.700 -0.001 0.000 0.752 65 E HN 0.372 nan 8.360 nan 0.000 0.449 66 Q N -0.021 119.779 119.800 0.000 0.000 2.124 66 Q HA -0.137 4.205 4.340 0.003 0.000 0.202 66 Q C 2.159 178.158 176.000 -0.001 0.000 0.977 66 Q CA 0.938 56.743 55.803 0.002 0.000 0.850 66 Q CB -0.170 28.570 28.738 0.004 0.000 0.901 66 Q HN 0.172 nan 8.270 nan 0.000 0.429 67 L N 0.913 122.133 121.223 -0.005 0.000 2.141 67 L HA -0.162 4.180 4.340 0.003 0.000 0.209 67 L C 2.113 178.976 176.870 -0.012 0.000 1.094 67 L CA 1.649 56.483 54.840 -0.010 0.000 0.763 67 L CB -0.122 41.929 42.059 -0.013 0.000 0.908 67 L HN 0.085 nan 8.230 nan 0.000 0.437 68 E N -0.307 119.887 120.200 -0.010 0.000 2.216 68 E HA -0.161 4.191 4.350 0.003 0.000 0.192 68 E C 1.980 178.576 176.600 -0.007 0.000 0.988 68 E CA 0.936 57.330 56.400 -0.010 0.000 0.834 68 E CB 0.030 29.724 29.700 -0.010 0.000 0.772 68 E HN 0.557 nan 8.360 nan 0.000 0.479 69 E N -0.629 119.570 120.200 -0.002 0.000 2.072 69 E HA -0.135 4.217 4.350 0.003 0.000 0.191 69 E C 2.024 178.626 176.600 0.003 0.000 0.985 69 E CA 1.352 57.755 56.400 0.004 0.000 0.801 69 E CB 0.070 29.775 29.700 0.009 0.000 0.750 69 E HN 0.123 nan 8.360 nan 0.000 0.452 70 V N 1.293 121.207 119.914 -0.001 0.000 2.343 70 V HA -0.249 3.873 4.120 0.003 0.000 0.247 70 V C 2.273 178.362 176.094 -0.010 0.000 1.051 70 V CA 1.679 63.975 62.300 -0.006 0.000 1.036 70 V CB -0.469 31.348 31.823 -0.010 0.000 0.654 70 V HN 0.204 nan 8.190 nan 0.000 0.451 71 R N -0.265 120.228 120.500 -0.012 0.000 2.075 71 R HA -0.174 4.168 4.340 0.003 0.000 0.232 71 R C 2.376 178.670 176.300 -0.009 0.000 1.126 71 R CA 1.551 57.642 56.100 -0.014 0.000 0.963 71 R CB -0.293 29.995 30.300 -0.019 0.000 0.858 71 R HN 0.436 nan 8.270 nan 0.000 0.435 72 E N 0.887 121.083 120.200 -0.007 0.000 2.072 72 E HA -0.095 4.257 4.350 0.003 0.000 0.191 72 E C 1.788 178.390 176.600 0.005 0.000 0.985 72 E CA 1.467 57.864 56.400 -0.005 0.000 0.801 72 E CB -0.169 29.528 29.700 -0.005 0.000 0.750 72 E HN 0.302 nan 8.360 nan 0.000 0.452 73 A N -0.185 122.640 122.820 0.008 0.000 1.883 73 A HA -0.218 4.104 4.320 0.003 0.000 0.217 73 A C 2.457 180.049 177.584 0.012 0.000 1.186 73 A CA 2.774 54.819 52.037 0.014 0.000 0.624 73 A CB -1.331 17.674 19.000 0.007 0.000 0.822 73 A HN 0.483 nan 8.150 nan 0.000 0.444 74 T N -2.701 111.856 114.554 0.004 0.000 2.985 74 T HA -0.044 4.308 4.350 0.003 0.000 0.266 74 T C 1.919 176.633 174.700 0.023 0.000 1.076 74 T CA 1.031 63.136 62.100 0.008 0.000 1.135 74 T CB -0.283 68.583 68.868 -0.003 0.000 0.890 74 T HN 0.502 nan 8.240 nan 0.000 0.480 75 R N 0.802 121.313 120.500 0.018 0.000 2.075 75 R HA 0.120 4.462 4.340 0.003 0.000 0.232 75 R C 2.974 179.308 176.300 0.057 0.000 1.126 75 R CA 1.134 57.249 56.100 0.025 0.000 0.963 75 R CB -0.225 30.075 30.300 -0.001 0.000 0.858 75 R HN 0.387 nan 8.270 nan 0.000 0.435 76 R N 0.466 120.998 120.500 0.054 0.000 2.083 76 R HA -0.181 4.161 4.340 0.003 0.000 0.237 76 R C 2.283 178.667 176.300 0.140 0.000 1.137 76 R CA 1.612 57.769 56.100 0.096 0.000 0.951 76 R CB -0.208 30.141 30.300 0.081 0.000 0.851 76 R HN 0.350 nan 8.270 nan 0.000 0.434 77 E N -0.017 120.241 120.200 0.097 0.000 2.051 77 E HA -0.170 4.182 4.350 0.003 0.000 0.192 77 E C 1.827 178.478 176.600 0.084 0.000 0.991 77 E CA 1.908 58.364 56.400 0.095 0.000 0.799 77 E CB 0.080 29.820 29.700 0.067 0.000 0.748 77 E HN 0.428 nan 8.360 nan 0.000 0.449 78 T N -1.404 113.195 114.554 0.076 0.000 2.821 78 T HA -0.205 4.147 4.350 0.003 0.000 0.267 78 T C 1.964 176.700 174.700 0.058 0.000 1.046 78 T CA 1.427 63.557 62.100 0.049 0.000 1.139 78 T CB -0.578 68.305 68.868 0.025 0.000 0.871 78 T HN 0.300 nan 8.240 nan 0.000 0.454 79 H N 1.341 120.418 119.070 0.012 0.000 2.321 79 H HA 0.007 4.565 4.556 0.003 0.000 0.300 79 H C 2.218 177.574 175.328 0.047 0.000 1.087 79 H CA 1.786 57.848 56.048 0.024 0.000 1.319 79 H CB -0.278 29.505 29.762 0.034 0.000 1.379 79 H HN 0.394 nan 8.280 nan 0.000 0.501 80 I N 0.733 121.349 120.570 0.077 0.000 2.163 80 I HA -0.318 3.854 4.170 0.003 0.000 0.243 80 I C 2.734 178.759 176.117 -0.153 0.000 1.085 80 I CA 0.919 62.216 61.300 -0.006 0.000 1.347 80 I CB -0.237 37.794 38.000 0.052 0.000 1.044 80 I HN 0.221 nan 8.210 nan 0.000 0.408 81 L N 0.040 121.167 121.223 -0.160 0.000 2.079 81 L HA -0.222 4.120 4.340 0.003 0.000 0.210 81 L C 2.704 179.504 176.870 -0.116 0.000 1.081 81 L CA 1.402 56.129 54.840 -0.187 0.000 0.752 81 L CB -0.533 41.494 42.059 -0.054 0.000 0.896 81 L HN 0.191 nan 8.230 nan 0.000 0.433 82 R N -0.632 119.803 120.500 -0.108 0.000 2.115 82 R HA -0.122 4.220 4.340 0.003 0.000 0.226 82 R C 2.269 178.514 176.300 -0.092 0.000 1.100 82 R CA 0.941 56.981 56.100 -0.099 0.000 0.980 82 R CB -0.179 30.057 30.300 -0.106 0.000 0.875 82 R HN 0.494 nan 8.270 nan 0.000 0.445 83 Q N 0.174 119.896 119.800 -0.131 0.000 2.079 83 Q HA -0.099 4.243 4.340 0.003 0.000 0.200 83 Q C 2.115 178.148 176.000 0.055 0.000 0.974 83 Q CA 1.734 57.495 55.803 -0.069 0.000 0.840 83 Q CB 0.144 28.825 28.738 -0.094 0.000 0.898 83 Q HN 0.315 nan 8.270 nan 0.000 0.430 84 V N -2.741 117.202 119.914 0.049 0.000 3.506 84 V HA 0.335 4.457 4.120 0.003 0.000 0.263 84 V C 0.808 176.977 176.094 0.125 0.000 1.203 84 V CA 0.104 62.534 62.300 0.216 0.000 1.133 84 V CB -0.601 31.293 31.823 0.119 0.000 0.802 84 V HN 0.126 nan 8.190 nan 0.000 0.459 85 A N 0.938 123.780 122.820 0.037 0.000 2.548 85 A HA 0.505 4.827 4.320 0.003 0.000 0.247 85 A C 1.512 179.110 177.584 0.023 0.000 1.067 85 A CA 0.945 52.995 52.037 0.022 0.000 0.757 85 A CB -0.692 18.305 19.000 -0.004 0.000 0.996 85 A HN 1.794 nan 8.150 nan 0.000 0.504 86 G N 0.816 109.616 108.800 -0.001 0.000 2.481 86 G HA2 -0.177 3.785 3.960 0.003 0.000 0.200 86 G HA3 -0.177 3.785 3.960 0.003 0.000 0.200 86 G C 0.359 175.186 174.900 -0.122 0.000 1.012 86 G CA 0.160 45.233 45.100 -0.046 0.000 0.676 86 G HN 1.148 nan 8.290 nan 0.000 0.488 87 H N 3.913 122.833 119.070 -0.249 0.000 2.964 87 H HA 0.220 4.778 4.556 0.003 0.000 0.328 87 H C -0.850 174.323 175.328 -0.259 0.000 1.030 87 H CA -0.039 55.777 56.048 -0.386 0.000 1.445 87 H CB 1.794 31.191 29.762 -0.607 0.000 1.449 87 H HN 0.184 nan 8.280 nan 0.000 0.581 88 P HA -0.112 nan 4.420 nan 0.000 0.225 88 P C 0.324 177.290 177.300 -0.557 0.000 1.148 88 P CA 1.265 64.042 63.100 -0.540 0.000 0.779 88 P CB 0.452 31.731 31.700 -0.702 0.000 0.780 89 H N -0.958 118.234 119.070 0.203 0.000 2.475 89 H HA 0.423 4.981 4.556 0.003 0.000 0.276 89 H C 0.459 175.913 175.328 0.210 0.000 1.126 89 H CA -0.345 55.824 56.048 0.202 0.000 1.023 89 H CB 0.434 30.300 29.762 0.175 0.000 1.669 89 H HN 0.202 nan 8.280 nan 0.000 0.573 90 I N 1.002 121.733 120.570 0.268 0.000 2.545 90 I HA 0.139 4.311 4.170 0.003 0.000 0.292 90 I C 0.009 176.219 176.117 0.154 0.000 1.040 90 I CA -1.232 60.198 61.300 0.217 0.000 1.068 90 I CB 2.672 40.782 38.000 0.183 0.000 1.251 90 I HN -0.126 nan 8.210 nan 0.000 0.424 91 I N 4.294 124.962 120.570 0.163 0.000 2.775 91 I HA -0.035 4.137 4.170 0.003 0.000 0.290 91 I C 0.222 176.433 176.117 0.156 0.000 1.203 91 I CA 1.101 62.473 61.300 0.120 0.000 1.433 91 I CB 0.606 38.614 38.000 0.013 0.000 1.354 91 I HN 0.532 nan 8.210 nan 0.000 0.579 92 T N 8.586 123.264 114.554 0.207 0.000 2.744 92 T HA 0.333 4.685 4.350 0.003 0.000 0.291 92 T C -0.316 174.543 174.700 0.265 0.000 0.957 92 T CA -0.470 61.739 62.100 0.181 0.000 1.002 92 T CB 0.686 69.624 68.868 0.116 0.000 0.919 92 T HN 0.457 nan 8.240 nan 0.000 0.468 93 L N 5.735 127.040 121.223 0.137 0.000 2.363 93 L HA 0.253 4.595 4.340 0.003 0.000 0.286 93 L C 0.895 177.680 176.870 -0.142 0.000 1.106 93 L CA -0.039 54.730 54.840 -0.118 0.000 0.859 93 L CB -0.377 41.589 42.059 -0.155 0.000 1.223 93 L HN 0.574 nan 8.230 nan 0.000 0.446 94 I N 2.335 122.801 120.570 -0.174 0.000 2.333 94 I HA 0.100 4.272 4.170 0.003 0.000 0.246 94 I C 0.528 176.521 176.117 -0.206 0.000 1.106 94 I CA 0.840 62.048 61.300 -0.154 0.000 1.411 94 I CB -0.800 37.092 38.000 -0.179 0.000 1.082 94 I HN 0.601 nan 8.210 nan 0.000 0.420 95 D N -0.454 119.779 120.400 -0.279 0.000 2.623 95 D HA 0.395 5.037 4.640 0.003 0.000 0.241 95 D C -1.171 174.910 176.300 -0.365 0.000 1.241 95 D CA -0.054 53.773 54.000 -0.289 0.000 0.788 95 D CB 2.485 43.191 40.800 -0.155 0.000 1.413 95 D HN 0.075 nan 8.370 nan 0.000 0.429 96 S N 0.386 115.791 115.700 -0.492 0.000 2.533 96 S HA 0.700 5.172 4.470 0.003 0.000 0.271 96 S C -1.743 172.475 174.600 -0.636 0.000 1.143 96 S CA -0.752 57.208 58.200 -0.401 0.000 0.891 96 S CB 1.114 64.163 63.200 -0.252 0.000 1.105 96 S HN 0.325 nan 8.310 nan 0.000 0.468 97 Y N 0.460 120.794 120.300 0.057 0.000 2.363 97 Y HA 0.475 5.027 4.550 0.003 0.000 0.325 97 Y C -0.091 175.903 175.900 0.157 0.000 0.984 97 Y CA -0.615 57.547 58.100 0.103 0.000 1.248 97 Y CB 1.637 40.156 38.460 0.097 0.000 1.116 97 Y HN 0.696 nan 8.280 nan 0.000 0.470 98 E N 2.531 122.833 120.200 0.171 0.000 2.145 98 E HA 0.548 4.900 4.350 0.003 0.000 0.270 98 E C -0.585 176.083 176.600 0.113 0.000 0.906 98 E CA -0.609 55.863 56.400 0.120 0.000 0.761 98 E CB 1.596 31.317 29.700 0.034 0.000 1.116 98 E HN 0.641 nan 8.360 nan 0.000 0.408 99 S N 1.078 116.855 115.700 0.129 0.000 2.810 99 S HA 0.304 4.776 4.470 0.003 0.000 0.315 99 S C 0.986 175.567 174.600 -0.032 0.000 1.138 99 S CA -0.519 57.711 58.200 0.050 0.000 0.889 99 S CB 1.536 64.793 63.200 0.095 0.000 1.236 99 S HN 0.328 nan 8.310 nan 0.000 0.548 100 S N 0.429 116.076 115.700 -0.089 0.000 2.356 100 S HA -0.080 4.392 4.470 0.003 0.000 0.223 100 S C 1.732 176.229 174.600 -0.172 0.000 1.032 100 S CA 1.962 60.098 58.200 -0.108 0.000 1.005 100 S CB -0.972 62.170 63.200 -0.098 0.000 0.867 100 S HN 0.688 nan 8.310 nan 0.000 0.449 101 S N 0.379 115.869 115.700 -0.350 0.000 2.439 101 S HA 0.310 4.782 4.470 0.003 0.000 0.224 101 S C 0.028 174.366 174.600 -0.437 0.000 1.029 101 S CA 0.282 58.187 58.200 -0.491 0.000 0.946 101 S CB -0.114 62.606 63.200 -0.800 0.000 0.797 101 S HN 0.646 nan 8.310 nan 0.000 0.504 102 F N -0.849 119.068 119.950 -0.054 0.000 2.685 102 F HA 0.784 5.313 4.527 0.003 0.000 0.315 102 F C -0.792 174.912 175.800 -0.160 0.000 1.126 102 F CA -1.919 55.980 58.000 -0.168 0.000 0.950 102 F CB 1.120 39.914 39.000 -0.344 0.000 1.360 102 F HN -0.208 nan 8.300 nan 0.000 0.469 103 M N 1.813 121.397 119.600 -0.026 0.000 2.151 103 M HA 0.608 5.090 4.480 0.003 0.000 0.290 103 M C -2.246 173.877 176.300 -0.296 0.000 0.965 103 M CA -0.204 55.055 55.300 -0.068 0.000 0.930 103 M CB 1.349 33.922 32.600 -0.046 0.000 1.560 103 M HN 0.501 nan 8.290 nan 0.000 0.438 104 F N 5.977 125.853 119.950 -0.123 0.000 2.361 104 F HA 0.504 5.033 4.527 0.003 0.000 0.364 104 F C -0.794 174.857 175.800 -0.249 0.000 1.117 104 F CA -0.508 57.294 58.000 -0.331 0.000 1.071 104 F CB 0.696 39.324 39.000 -0.620 0.000 1.188 104 F HN 0.343 nan 8.300 nan 0.000 0.464 105 L N 4.976 126.103 121.223 -0.160 0.000 2.294 105 L HA 0.545 4.887 4.340 0.003 0.000 0.283 105 L C -0.655 175.918 176.870 -0.495 0.000 1.015 105 L CA -0.929 53.701 54.840 -0.351 0.000 0.831 105 L CB 1.364 43.232 42.059 -0.319 0.000 1.217 105 L HN 0.252 nan 8.230 nan 0.000 0.420 106 V N 3.758 123.359 119.914 -0.521 0.000 2.407 106 V HA 0.464 4.586 4.120 0.003 0.000 0.278 106 V C -0.181 175.612 176.094 -0.502 0.000 1.037 106 V CA -0.150 61.906 62.300 -0.407 0.000 0.900 106 V CB 1.079 32.635 31.823 -0.445 0.000 0.983 106 V HN 0.408 nan 8.190 nan 0.000 0.459 107 F N 0.622 120.595 119.950 0.038 0.000 2.740 107 F HA 0.488 5.017 4.527 0.003 0.000 0.357 107 F C 0.476 176.408 175.800 0.221 0.000 1.141 107 F CA -1.230 56.826 58.000 0.094 0.000 1.044 107 F CB 0.751 39.795 39.000 0.074 0.000 1.430 107 F HN 0.364 nan 8.300 nan 0.000 0.518 108 D N 1.606 122.257 120.400 0.418 0.000 2.443 108 D HA 0.149 4.791 4.640 0.003 0.000 0.239 108 D C -0.499 175.933 176.300 0.221 0.000 1.136 108 D CA 0.036 54.209 54.000 0.288 0.000 0.879 108 D CB 1.269 42.176 40.800 0.180 0.000 1.195 108 D HN 0.183 nan 8.370 nan 0.000 0.443 109 L N 3.319 124.624 121.223 0.136 0.000 2.278 109 L HA 0.174 4.516 4.340 0.003 0.000 0.287 109 L C -0.516 176.382 176.870 0.047 0.000 1.072 109 L CA -0.110 54.782 54.840 0.086 0.000 0.819 109 L CB 0.615 42.694 42.059 0.034 0.000 1.176 109 L HN 0.199 nan 8.230 nan 0.000 0.435 110 M N 5.826 125.453 119.600 0.046 0.000 2.208 110 M HA 0.324 4.806 4.480 0.003 0.000 0.352 110 M C 0.965 177.277 176.300 0.020 0.000 1.137 110 M CA 0.098 55.413 55.300 0.027 0.000 1.091 110 M CB 0.669 33.284 32.600 0.026 0.000 1.309 110 M HN 0.627 nan 8.290 nan 0.000 0.408 111 R N 0.798 121.303 120.500 0.009 0.000 2.193 111 R HA -0.062 4.279 4.340 0.003 0.000 0.229 111 R C 1.092 177.398 176.300 0.011 0.000 1.110 111 R CA 1.068 57.173 56.100 0.008 0.000 0.988 111 R CB 0.254 30.552 30.300 -0.004 0.000 0.871 111 R HN 0.497 nan 8.270 nan 0.000 0.458 112 K N 0.078 120.478 120.400 0.000 0.000 2.387 112 K HA 0.109 4.431 4.320 0.003 0.000 0.198 112 K C 0.725 177.340 176.600 0.024 0.000 1.022 112 K CA 0.336 56.624 56.287 0.002 0.000 1.128 112 K CB 0.922 33.392 32.500 -0.050 0.000 0.853 112 K HN 0.290 nan 8.250 nan 0.000 0.523 113 G N 2.280 111.098 108.800 0.030 0.000 2.566 113 G HA2 -0.328 3.634 3.960 0.003 0.000 0.280 113 G HA3 -0.328 3.634 3.960 0.003 0.000 0.280 113 G C -0.558 174.374 174.900 0.052 0.000 1.225 113 G CA -0.266 44.862 45.100 0.047 0.000 0.966 113 G HN 0.401 nan 8.290 nan 0.000 0.560 114 E N 0.176 120.426 120.200 0.084 0.000 2.331 114 E HA 0.365 4.717 4.350 0.003 0.000 0.272 114 E C 1.387 178.074 176.600 0.145 0.000 1.036 114 E CA -0.378 56.087 56.400 0.108 0.000 0.864 114 E CB 1.490 31.275 29.700 0.143 0.000 1.035 114 E HN 0.502 nan 8.360 nan 0.000 0.408 115 L N 4.131 125.432 121.223 0.130 0.000 2.127 115 L HA -0.167 4.175 4.340 0.003 0.000 0.211 115 L C 1.678 178.672 176.870 0.207 0.000 1.089 115 L CA 1.619 56.550 54.840 0.152 0.000 0.757 115 L CB -0.511 41.611 42.059 0.105 0.000 0.899 115 L HN 0.687 nan 8.230 nan 0.000 0.434 116 F N 0.616 120.613 119.950 0.078 0.000 2.095 116 F HA -0.267 4.262 4.527 0.003 0.000 0.298 116 F C 2.130 177.974 175.800 0.073 0.000 1.104 116 F CA 2.206 60.249 58.000 0.071 0.000 1.232 116 F CB -0.356 38.675 39.000 0.051 0.000 0.987 116 F HN 0.218 nan 8.300 nan 0.000 0.475 117 D N -1.114 119.388 120.400 0.171 0.000 2.178 117 D HA -0.206 4.436 4.640 0.003 0.000 0.202 117 D C 1.952 178.268 176.300 0.026 0.000 0.974 117 D CA 1.220 55.267 54.000 0.078 0.000 0.841 117 D CB -0.728 40.169 40.800 0.162 0.000 0.953 117 D HN 0.421 nan 8.370 nan 0.000 0.478 118 Y N 1.317 121.595 120.300 -0.038 0.000 2.145 118 Y HA -0.165 4.387 4.550 0.004 0.000 0.286 118 Y C 2.146 177.992 175.900 -0.090 0.000 1.145 118 Y CA 0.949 59.022 58.100 -0.046 0.000 1.148 118 Y CB -0.396 38.054 38.460 -0.017 0.000 0.981 118 Y HN -0.084 nan 8.280 nan 0.000 0.507 119 L N -0.306 120.845 121.223 -0.120 0.000 2.046 119 L HA -0.173 4.169 4.340 0.003 0.000 0.208 119 L C 2.198 178.882 176.870 -0.309 0.000 1.077 119 L CA 2.569 57.273 54.840 -0.227 0.000 0.747 119 L CB -1.183 40.780 42.059 -0.159 0.000 0.896 119 L HN 0.255 nan 8.230 nan 0.000 0.432 120 T N -0.704 113.633 114.554 -0.362 0.000 2.684 120 T HA -0.254 4.098 4.350 0.003 0.000 0.267 120 T C 1.739 176.302 174.700 -0.229 0.000 1.036 120 T CA 1.766 63.676 62.100 -0.316 0.000 1.148 120 T CB -0.249 68.430 68.868 -0.314 0.000 0.863 120 T HN 0.502 nan 8.240 nan 0.000 0.436 121 E N 0.614 120.683 120.200 -0.220 0.000 2.051 121 E HA -0.166 4.186 4.350 0.003 0.000 0.192 121 E C 1.940 178.390 176.600 -0.251 0.000 0.991 121 E CA 0.939 57.219 56.400 -0.200 0.000 0.799 121 E CB 0.107 29.702 29.700 -0.175 0.000 0.748 121 E HN 0.187 nan 8.360 nan 0.000 0.449 122 K N -0.089 120.085 120.400 -0.377 0.000 2.418 122 K HA 0.000 4.322 4.320 0.003 0.000 0.195 122 K C 1.611 178.061 176.600 -0.250 0.000 1.035 122 K CA 0.684 56.759 56.287 -0.353 0.000 1.003 122 K CB 0.648 32.830 32.500 -0.531 0.000 0.793 122 K HN 0.159 nan 8.250 nan 0.000 0.494 123 V N -0.986 118.787 119.914 -0.234 0.000 0.508 123 V HA -0.358 3.764 4.120 0.003 0.000 0.092 123 V C 0.371 176.349 176.094 -0.193 0.000 2.282 123 V CA 2.014 64.198 62.300 -0.194 0.000 3.591 123 V CB -1.396 30.330 31.823 -0.161 0.000 0.878 123 V HN 0.500 nan 8.190 nan 0.000 0.919 124 A N -0.336 122.368 122.820 -0.193 0.000 2.520 124 A HA 0.810 5.132 4.320 0.003 0.000 0.298 124 A C -1.062 176.423 177.584 -0.165 0.000 1.051 124 A CA -0.487 51.437 52.037 -0.188 0.000 0.690 124 A CB 1.601 20.467 19.000 -0.223 0.000 1.281 124 A HN 0.571 nan 8.150 nan 0.000 0.402 125 L N 1.362 122.509 121.223 -0.127 0.000 2.387 125 L HA 0.608 4.950 4.340 0.003 0.000 0.266 125 L C 1.086 177.915 176.870 -0.069 0.000 1.059 125 L CA -0.789 54.011 54.840 -0.068 0.000 0.801 125 L CB 1.736 43.806 42.059 0.018 0.000 1.223 125 L HN 0.889 nan 8.230 nan 0.000 0.456 126 S N -0.853 114.829 115.700 -0.029 0.000 2.603 126 S HA 0.133 4.605 4.470 0.003 0.000 0.268 126 S C 0.648 175.259 174.600 0.018 0.000 1.317 126 S CA -0.611 57.575 58.200 -0.023 0.000 1.012 126 S CB 1.156 64.350 63.200 -0.011 0.000 0.926 126 S HN 0.679 nan 8.310 nan 0.000 0.539 127 E N 1.435 121.655 120.200 0.034 0.000 2.150 127 E HA -0.129 4.223 4.350 0.003 0.000 0.193 127 E C 2.521 179.183 176.600 0.103 0.000 0.985 127 E CA 1.323 57.803 56.400 0.134 0.000 0.814 127 E CB -0.465 29.336 29.700 0.168 0.000 0.752 127 E HN 0.848 nan 8.360 nan 0.000 0.466 128 K N 1.544 121.960 120.400 0.028 0.000 2.026 128 K HA -0.208 4.114 4.320 0.003 0.000 0.208 128 K C 1.757 178.367 176.600 0.018 0.000 1.048 128 K CA 1.750 58.032 56.287 -0.009 0.000 0.929 128 K CB -0.782 31.711 32.500 -0.012 0.000 0.713 128 K HN 0.175 nan 8.250 nan 0.000 0.439 129 E N -0.356 119.871 120.200 0.045 0.000 2.107 129 E HA -0.101 4.251 4.350 0.003 0.000 0.191 129 E C 2.174 178.829 176.600 0.092 0.000 0.982 129 E CA 1.343 57.781 56.400 0.064 0.000 0.809 129 E CB 0.027 29.780 29.700 0.088 0.000 0.756 129 E HN 0.576 nan 8.360 nan 0.000 0.459 130 T N 0.496 115.123 114.554 0.122 0.000 2.777 130 T HA -0.155 4.197 4.350 0.003 0.000 0.266 130 T C 1.791 176.648 174.700 0.262 0.000 1.040 130 T CA 1.240 63.443 62.100 0.172 0.000 1.141 130 T CB -0.194 68.769 68.868 0.159 0.000 0.868 130 T HN 0.167 nan 8.240 nan 0.000 0.444 131 R N 0.838 121.485 120.500 0.245 0.000 2.083 131 R HA -0.116 4.226 4.340 0.003 0.000 0.237 131 R C 2.737 179.165 176.300 0.214 0.000 1.137 131 R CA 1.855 58.044 56.100 0.149 0.000 0.951 131 R CB -0.546 29.562 30.300 -0.320 0.000 0.851 131 R HN 0.312 nan 8.270 nan 0.000 0.434 132 S N 0.007 115.766 115.700 0.099 0.000 2.368 132 S HA -0.106 4.366 4.470 0.003 0.000 0.225 132 S C 1.954 176.572 174.600 0.030 0.000 1.030 132 S CA 1.395 59.624 58.200 0.049 0.000 0.999 132 S CB -0.193 63.018 63.200 0.018 0.000 0.844 132 S HN 0.393 nan 8.310 nan 0.000 0.459 133 I N 1.120 121.726 120.570 0.060 0.000 2.202 133 I HA -0.146 4.026 4.170 0.003 0.000 0.242 133 I C 2.557 178.707 176.117 0.055 0.000 1.091 133 I CA 1.000 62.319 61.300 0.031 0.000 1.368 133 I CB -0.279 37.755 38.000 0.056 0.000 1.058 133 I HN 0.329 nan 8.210 nan 0.000 0.410 134 M N 0.026 119.737 119.600 0.185 0.000 2.117 134 M HA -0.180 4.302 4.480 0.003 0.000 0.262 134 M C 2.373 178.737 176.300 0.107 0.000 1.065 134 M CA 1.552 57.005 55.300 0.254 0.000 1.114 134 M CB -1.369 31.541 32.600 0.517 0.000 1.361 134 M HN 0.207 nan 8.290 nan 0.000 0.408 135 R N -0.089 120.462 120.500 0.085 0.000 2.080 135 R HA -0.131 4.211 4.340 0.003 0.000 0.236 135 R C 2.285 178.445 176.300 -0.234 0.000 1.137 135 R CA 2.157 58.081 56.100 -0.293 0.000 0.943 135 R CB -0.119 30.108 30.300 -0.121 0.000 0.846 135 R HN 0.255 nan 8.270 nan 0.000 0.431 136 S N 0.987 116.546 115.700 -0.234 0.000 2.370 136 S HA -0.156 4.316 4.470 0.003 0.000 0.226 136 S C 1.739 176.217 174.600 -0.203 0.000 1.033 136 S CA 1.238 59.181 58.200 -0.429 0.000 1.011 136 S CB -0.339 62.375 63.200 -0.810 0.000 0.852 136 S HN 0.295 nan 8.310 nan 0.000 0.457 137 L N 1.806 122.957 121.223 -0.121 0.000 1.994 137 L HA -0.011 4.331 4.340 0.003 0.000 0.208 137 L C 1.960 178.788 176.870 -0.069 0.000 1.071 137 L CA 1.720 56.521 54.840 -0.064 0.000 0.745 137 L CB -0.681 41.359 42.059 -0.032 0.000 0.892 137 L HN 0.283 nan 8.230 nan 0.000 0.431 138 L N -0.865 120.303 121.223 -0.091 0.000 2.141 138 L HA -0.174 4.168 4.340 0.003 0.000 0.209 138 L C 2.462 179.282 176.870 -0.084 0.000 1.094 138 L CA 1.116 55.895 54.840 -0.101 0.000 0.763 138 L CB -0.510 41.454 42.059 -0.158 0.000 0.908 138 L HN 0.364 nan 8.230 nan 0.000 0.437 139 E N 0.118 120.279 120.200 -0.064 0.000 2.072 139 E HA -0.194 4.158 4.350 0.003 0.000 0.191 139 E C 2.343 178.993 176.600 0.082 0.000 0.985 139 E CA 1.115 57.539 56.400 0.040 0.000 0.801 139 E CB -0.131 29.624 29.700 0.091 0.000 0.750 139 E HN 0.493 nan 8.360 nan 0.000 0.452 140 A N 0.743 123.578 122.820 0.025 0.000 1.898 140 A HA -0.139 4.183 4.320 0.003 0.000 0.216 140 A C 2.468 180.008 177.584 -0.074 0.000 1.181 140 A CA 1.121 53.084 52.037 -0.122 0.000 0.620 140 A CB -0.617 18.367 19.000 -0.027 0.000 0.819 140 A HN 0.118 nan 8.150 nan 0.000 0.442 141 V N -0.366 119.479 119.914 -0.115 0.000 2.343 141 V HA -0.214 3.908 4.120 0.003 0.000 0.247 141 V C 2.819 178.694 176.094 -0.365 0.000 1.051 141 V CA 2.297 64.428 62.300 -0.281 0.000 1.036 141 V CB -0.795 30.863 31.823 -0.276 0.000 0.654 141 V HN 0.672 nan 8.190 nan 0.000 0.451 142 S N -0.489 115.127 115.700 -0.140 0.000 2.370 142 S HA -0.242 4.230 4.470 0.003 0.000 0.226 142 S C 1.929 176.563 174.600 0.056 0.000 1.033 142 S CA 2.067 60.256 58.200 -0.019 0.000 1.011 142 S CB -0.460 62.767 63.200 0.045 0.000 0.852 142 S HN 0.586 nan 8.310 nan 0.000 0.457 143 F N 1.974 121.883 119.950 -0.068 0.000 2.113 143 F HA 0.046 4.574 4.527 0.003 0.000 0.297 143 F C 1.867 177.655 175.800 -0.020 0.000 1.103 143 F CA 1.417 59.395 58.000 -0.038 0.000 1.248 143 F CB -0.523 38.394 39.000 -0.138 0.000 0.999 143 F HN 0.183 nan 8.300 nan 0.000 0.475 144 L N -0.265 120.878 121.223 -0.134 0.000 1.989 144 L HA -0.306 4.036 4.340 0.003 0.000 0.211 144 L C 2.609 179.466 176.870 -0.021 0.000 1.071 144 L CA 2.127 56.897 54.840 -0.117 0.000 0.749 144 L CB -1.176 40.921 42.059 0.062 0.000 0.890 144 L HN 0.291 nan 8.230 nan 0.000 0.431 145 H N -1.001 118.037 119.070 -0.053 0.000 2.389 145 H HA -0.094 4.464 4.556 0.003 0.000 0.299 145 H C 2.272 177.570 175.328 -0.049 0.000 1.081 145 H CA 0.611 56.644 56.048 -0.025 0.000 1.345 145 H CB 0.115 29.889 29.762 0.020 0.000 1.393 145 H HN 0.411 nan 8.280 nan 0.000 0.520 146 A N 0.978 123.822 122.820 0.040 0.000 2.015 146 A HA -0.129 4.193 4.320 0.003 0.000 0.219 146 A C 1.837 179.379 177.584 -0.070 0.000 1.163 146 A CA 1.155 53.187 52.037 -0.008 0.000 0.646 146 A CB -0.104 18.893 19.000 -0.005 0.000 0.806 146 A HN 0.435 nan 8.150 nan 0.000 0.448 147 N N 0.312 118.909 118.700 -0.171 0.000 2.268 147 N HA -0.013 4.729 4.740 0.003 0.000 0.204 147 N C -0.640 174.834 175.510 -0.061 0.000 1.124 147 N CA 0.037 52.986 53.050 -0.169 0.000 0.838 147 N CB 0.091 38.347 38.487 -0.385 0.000 0.994 147 N HN 0.329 nan 8.380 nan 0.000 0.489 148 N N 0.786 119.473 118.700 -0.022 0.000 2.740 148 N HA -0.176 4.566 4.740 0.003 0.000 0.248 148 N C -0.899 174.575 175.510 -0.061 0.000 1.062 148 N CA 0.821 53.878 53.050 0.011 0.000 0.704 148 N CB -1.466 37.066 38.487 0.076 0.000 0.968 148 N HN 0.405 nan 8.380 nan 0.000 0.547 149 I N -0.193 120.331 120.570 -0.076 0.000 2.433 149 I HA 0.384 4.556 4.170 0.003 0.000 0.292 149 I C 0.168 176.355 176.117 0.118 0.000 1.001 149 I CA -0.937 60.306 61.300 -0.096 0.000 1.119 149 I CB 2.361 40.273 38.000 -0.146 0.000 1.289 149 I HN -0.157 nan 8.210 nan 0.000 0.438 150 V N 5.900 125.877 119.914 0.105 0.000 2.384 150 V HA 0.242 4.364 4.120 0.003 0.000 0.287 150 V C 0.940 177.145 176.094 0.185 0.000 1.020 150 V CA -0.126 62.287 62.300 0.188 0.000 0.850 150 V CB 1.213 33.106 31.823 0.116 0.000 0.987 150 V HN 0.823 nan 8.190 nan 0.000 0.436 151 H N 6.398 125.538 119.070 0.117 0.000 2.293 151 H HA -0.023 4.535 4.556 0.003 0.000 0.300 151 H C 1.316 176.666 175.328 0.038 0.000 1.082 151 H CA 2.234 58.273 56.048 -0.014 0.000 1.308 151 H CB 0.305 29.982 29.762 -0.142 0.000 1.375 151 H HN 0.818 nan 8.280 nan 0.000 0.495 152 R N -0.136 120.503 120.500 0.230 0.000 3.936 152 R HA -0.184 4.158 4.340 0.003 0.000 0.366 152 R C -0.689 175.714 176.300 0.172 0.000 1.158 152 R CA 0.985 57.182 56.100 0.162 0.000 0.969 152 R CB -1.738 28.641 30.300 0.132 0.000 1.504 152 R HN 0.396 nan 8.270 nan 0.000 0.538 153 D N -0.006 120.615 120.400 0.367 0.000 3.484 153 D HA 0.180 4.822 4.640 0.003 0.000 0.315 153 D C -0.582 175.810 176.300 0.153 0.000 1.516 153 D CA -0.198 53.962 54.000 0.266 0.000 0.755 153 D CB 0.329 41.351 40.800 0.370 0.000 1.306 153 D HN 0.105 nan 8.370 nan 0.000 0.615 154 L N 1.958 123.173 121.223 -0.013 0.000 2.410 154 L HA 0.344 4.685 4.340 0.003 0.000 0.273 154 L C 0.422 177.092 176.870 -0.333 0.000 1.144 154 L CA 0.502 55.178 54.840 -0.273 0.000 0.863 154 L CB 0.394 42.329 42.059 -0.207 0.000 1.140 154 L HN 0.156 nan 8.230 nan 0.000 0.463 155 K N 2.160 122.318 120.400 -0.404 0.000 2.642 155 K HA 0.356 4.678 4.320 0.003 0.000 0.290 155 K C -2.804 173.640 176.600 -0.261 0.000 1.006 155 K CA -1.455 54.444 56.287 -0.647 0.000 0.869 155 K CB 1.055 32.928 32.500 -1.044 0.000 1.499 155 K HN -0.107 nan 8.250 nan 0.000 0.403 156 P HA -0.141 nan 4.420 nan 0.000 0.221 156 P C 0.154 177.516 177.300 0.103 0.000 1.145 156 P CA 1.221 64.376 63.100 0.092 0.000 0.795 156 P CB 0.161 32.026 31.700 0.274 0.000 0.775 157 E N -1.151 119.054 120.200 0.009 0.000 2.274 157 E HA -0.062 4.290 4.350 0.003 0.000 0.194 157 E C 1.029 177.607 176.600 -0.037 0.000 0.996 157 E CA 0.711 57.091 56.400 -0.034 0.000 0.840 157 E CB -0.499 29.087 29.700 -0.189 0.000 0.772 157 E HN 0.236 nan 8.360 nan 0.000 0.491 158 N N -0.086 118.574 118.700 -0.066 0.000 2.235 158 N HA 0.171 4.913 4.740 0.003 0.000 0.209 158 N C -0.611 174.862 175.510 -0.062 0.000 1.122 158 N CA 0.164 53.177 53.050 -0.062 0.000 0.845 158 N CB 0.769 39.213 38.487 -0.072 0.000 1.004 158 N HN 0.123 nan 8.380 nan 0.000 0.499 159 I N 1.322 121.871 120.570 -0.034 0.000 2.389 159 I HA 0.307 4.479 4.170 0.003 0.000 0.288 159 I C -0.436 175.690 176.117 0.015 0.000 0.999 159 I CA -0.568 60.723 61.300 -0.014 0.000 1.129 159 I CB 1.607 39.597 38.000 -0.016 0.000 1.288 159 I HN -0.307 nan 8.210 nan 0.000 0.444 160 L N 6.809 128.043 121.223 0.018 0.000 2.334 160 L HA 0.630 4.972 4.340 0.003 0.000 0.272 160 L C -0.664 176.212 176.870 0.011 0.000 1.020 160 L CA -0.735 54.116 54.840 0.018 0.000 0.812 160 L CB 1.743 43.811 42.059 0.015 0.000 1.264 160 L HN 0.414 nan 8.230 nan 0.000 0.439 161 L N 1.139 122.357 121.223 -0.009 0.000 2.362 161 L HA 0.483 4.825 4.340 0.003 0.000 0.271 161 L C -0.827 176.024 176.870 -0.031 0.000 1.002 161 L CA -0.823 53.992 54.840 -0.042 0.000 0.818 161 L CB 1.988 43.971 42.059 -0.126 0.000 1.298 161 L HN 0.596 nan 8.230 nan 0.000 0.420 162 D N -1.151 119.231 120.400 -0.029 0.000 2.487 162 D HA 0.198 4.840 4.640 0.003 0.000 0.262 162 D C 0.140 176.415 176.300 -0.042 0.000 1.130 162 D CA -0.649 53.337 54.000 -0.023 0.000 1.038 162 D CB 0.730 41.524 40.800 -0.008 0.000 1.142 162 D HN 0.493 nan 8.370 nan 0.000 0.575 163 D N -1.204 119.177 120.400 -0.032 0.000 2.221 163 D HA -0.127 4.515 4.640 0.003 0.000 0.204 163 D C 0.654 176.933 176.300 -0.036 0.000 0.982 163 D CA 1.115 55.096 54.000 -0.032 0.000 0.857 163 D CB -0.420 40.367 40.800 -0.023 0.000 0.934 163 D HN 0.435 nan 8.370 nan 0.000 0.475 164 N N 0.186 118.867 118.700 -0.031 0.000 2.461 164 N HA 0.072 4.814 4.740 0.003 0.000 0.188 164 N C 0.044 175.532 175.510 -0.037 0.000 1.134 164 N CA 0.046 53.081 53.050 -0.025 0.000 0.878 164 N CB 0.252 38.731 38.487 -0.013 0.000 0.972 164 N HN -0.097 nan 8.380 nan 0.000 0.456 165 M N -0.128 119.430 119.600 -0.070 0.000 2.818 165 M HA -0.181 4.301 4.480 0.003 0.000 0.204 165 M C -0.927 175.334 176.300 -0.065 0.000 0.552 165 M CA 0.892 56.122 55.300 -0.117 0.000 0.687 165 M CB -1.763 30.760 32.600 -0.128 0.000 2.512 165 M HN 0.245 nan 8.290 nan 0.000 0.563 166 Q N 0.917 120.709 119.800 -0.014 0.000 2.243 166 Q HA 0.722 5.064 4.340 0.003 0.000 0.252 166 Q C 0.381 176.425 176.000 0.073 0.000 0.909 166 Q CA -0.279 55.559 55.803 0.059 0.000 0.922 166 Q CB 1.672 30.469 28.738 0.098 0.000 1.215 166 Q HN 0.753 nan 8.270 nan 0.000 0.427 167 I N -1.064 119.579 120.570 0.121 0.000 2.664 167 I HA 0.613 4.785 4.170 0.003 0.000 0.308 167 I C -0.413 175.836 176.117 0.221 0.000 0.984 167 I CA -0.836 60.528 61.300 0.107 0.000 1.213 167 I CB 1.411 39.427 38.000 0.028 0.000 1.379 167 I HN 0.322 nan 8.210 nan 0.000 0.501 168 R N 3.911 124.493 120.500 0.136 0.000 2.510 168 R HA 0.418 4.760 4.340 0.003 0.000 0.287 168 R C -1.536 174.830 176.300 0.111 0.000 1.084 168 R CA -0.949 55.237 56.100 0.143 0.000 0.934 168 R CB 2.048 32.412 30.300 0.107 0.000 1.201 168 R HN 0.608 nan 8.270 nan 0.000 0.431 169 L N 2.860 124.167 121.223 0.140 0.000 2.416 169 L HA 0.300 4.642 4.340 0.003 0.000 0.272 169 L C -0.002 177.014 176.870 0.244 0.000 1.161 169 L CA 0.826 55.728 54.840 0.104 0.000 0.845 169 L CB 0.997 43.107 42.059 0.085 0.000 1.119 169 L HN 0.824 nan 8.230 nan 0.000 0.464 170 S N 1.638 117.424 115.700 0.143 0.000 2.851 170 S HA 0.629 5.100 4.470 0.003 0.000 0.313 170 S C -0.734 173.948 174.600 0.136 0.000 1.163 170 S CA -0.511 57.813 58.200 0.208 0.000 0.850 170 S CB 1.001 64.208 63.200 0.012 0.000 1.245 170 S HN 0.599 nan 8.310 nan 0.000 0.558 171 D N -0.073 120.392 120.400 0.108 0.000 3.082 171 D HA -0.122 4.520 4.640 0.003 0.000 0.234 171 D C -0.815 175.393 176.300 -0.154 0.000 1.159 171 D CA 0.542 54.541 54.000 -0.000 0.000 0.875 171 D CB -1.549 39.233 40.800 -0.030 0.000 0.946 171 D HN 0.461 nan 8.370 nan 0.000 0.411 172 F N -0.366 119.495 119.950 -0.149 0.000 2.663 172 F HA 0.302 4.831 4.527 0.003 0.000 0.299 172 F C 2.264 177.935 175.800 -0.215 0.000 1.143 172 F CA 0.210 58.066 58.000 -0.240 0.000 1.387 172 F CB 0.334 39.278 39.000 -0.094 0.000 1.019 172 F HN 0.348 nan 8.300 nan 0.000 0.523 173 G N -0.485 108.209 108.800 -0.176 0.000 2.470 173 G HA2 -0.245 3.717 3.960 0.003 0.000 0.220 173 G HA3 -0.245 3.717 3.960 0.003 0.000 0.220 173 G C 1.230 175.906 174.900 -0.372 0.000 1.121 173 G CA 0.752 45.665 45.100 -0.311 0.000 0.766 173 G HN 0.309 nan 8.290 nan 0.000 0.553 174 F N 1.130 121.026 119.950 -0.090 0.000 2.704 174 F HA 0.346 4.875 4.527 0.003 0.000 0.304 174 F C 1.442 177.205 175.800 -0.062 0.000 1.094 174 F CA -1.148 56.813 58.000 -0.064 0.000 1.275 174 F CB 0.038 39.000 39.000 -0.063 0.000 1.073 174 F HN -0.148 nan 8.300 nan 0.000 0.586 175 S N 0.882 116.602 115.700 0.032 0.000 2.573 175 S HA 0.339 4.811 4.470 0.003 0.000 0.277 175 S C 0.083 174.743 174.600 0.099 0.000 1.346 175 S CA -0.227 58.000 58.200 0.046 0.000 1.034 175 S CB 0.544 63.811 63.200 0.113 0.000 0.879 175 S HN 0.428 nan 8.310 nan 0.000 0.528 176 C N 1.339 120.687 119.300 0.081 0.000 3.311 176 C HA 0.532 4.994 4.460 0.003 0.000 0.325 176 C C -0.757 174.238 174.990 0.009 0.000 1.352 176 C CA -1.122 57.946 59.018 0.084 0.000 1.308 176 C CB 0.515 28.313 27.740 0.097 0.000 1.619 176 C HN 0.848 nan 8.230 nan 0.000 0.469 177 H N 0.612 119.726 119.070 0.073 0.000 2.683 177 H HA 0.544 5.102 4.556 0.003 0.000 0.339 177 H C -0.887 174.458 175.328 0.027 0.000 1.081 177 H CA 0.415 56.496 56.048 0.056 0.000 1.432 177 H CB 1.577 31.372 29.762 0.055 0.000 1.462 177 H HN 0.637 nan 8.280 nan 0.000 0.557 178 L N 4.805 126.078 121.223 0.084 0.000 2.427 178 L HA 0.172 4.514 4.340 0.003 0.000 0.264 178 L C -0.167 176.725 176.870 0.037 0.000 0.989 178 L CA -0.550 54.310 54.840 0.034 0.000 0.865 178 L CB 1.050 43.101 42.059 -0.014 0.000 1.209 178 L HN 0.501 nan 8.230 nan 0.000 0.430 179 E N 4.851 125.075 120.200 0.040 0.000 2.442 179 E HA 0.114 4.466 4.350 0.003 0.000 0.262 179 E C -2.260 174.344 176.600 0.007 0.000 1.004 179 E CA -1.413 55.004 56.400 0.029 0.000 0.928 179 E CB 0.424 30.135 29.700 0.018 0.000 0.937 179 E HN 0.382 nan 8.360 nan 0.000 0.446 180 P HA 0.046 nan 4.420 nan 0.000 0.267 180 P C 0.599 177.894 177.300 -0.008 0.000 1.205 180 P CA 0.792 63.891 63.100 -0.002 0.000 0.765 180 P CB 0.541 32.244 31.700 0.006 0.000 0.828 181 G N 1.755 110.546 108.800 -0.015 0.000 2.217 181 G HA2 -0.207 3.755 3.960 0.003 0.000 0.246 181 G HA3 -0.207 3.755 3.960 0.003 0.000 0.246 181 G C 0.035 174.918 174.900 -0.029 0.000 0.990 181 G CA -0.347 44.742 45.100 -0.019 0.000 0.627 181 G HN 0.549 nan 8.290 nan 0.000 0.522 182 E N 0.848 121.028 120.200 -0.033 0.000 2.343 182 E HA 0.525 4.877 4.350 0.003 0.000 0.269 182 E C -0.100 176.456 176.600 -0.074 0.000 1.047 182 E CA -0.248 56.124 56.400 -0.047 0.000 0.874 182 E CB 0.884 30.561 29.700 -0.038 0.000 1.033 182 E HN 0.115 nan 8.360 nan 0.000 0.409 183 K N 1.962 122.303 120.400 -0.098 0.000 2.267 183 K HA 0.521 4.843 4.320 0.003 0.000 0.246 183 K C -0.417 176.039 176.600 -0.241 0.000 0.954 183 K CA -0.712 55.481 56.287 -0.156 0.000 0.824 183 K CB 1.654 34.086 32.500 -0.112 0.000 1.167 183 K HN 0.360 nan 8.250 nan 0.000 0.431 184 L N 1.266 122.201 121.223 -0.479 0.000 2.313 184 L HA 0.527 4.869 4.340 0.003 0.000 0.268 184 L C 1.360 177.825 176.870 -0.675 0.000 1.010 184 L CA -0.620 53.836 54.840 -0.641 0.000 0.814 184 L CB 1.532 43.045 42.059 -0.910 0.000 1.304 184 L HN 0.524 nan 8.230 nan 0.000 0.441 185 R N -0.749 119.561 120.500 -0.318 0.000 2.492 185 R HA 0.120 4.462 4.340 0.003 0.000 0.219 185 R C -0.007 176.376 176.300 0.139 0.000 0.886 185 R CA -0.309 55.772 56.100 -0.032 0.000 1.003 185 R CB 0.666 30.955 30.300 -0.017 0.000 1.345 185 R HN 0.596 nan 8.270 nan 0.000 0.631 186 E N 2.355 122.608 120.200 0.088 0.000 2.558 186 E HA -0.103 4.249 4.350 0.003 0.000 0.255 186 E C -0.952 175.729 176.600 0.135 0.000 0.968 186 E CA 0.017 56.475 56.400 0.097 0.000 0.939 186 E CB 0.488 30.230 29.700 0.069 0.000 0.921 186 E HN -0.086 nan 8.360 nan 0.000 0.477 187 L N 7.300 128.536 121.223 0.022 0.000 2.283 187 L HA 0.262 4.604 4.340 0.003 0.000 0.287 187 L C -0.852 175.929 176.870 -0.149 0.000 1.073 187 L CA -0.162 54.636 54.840 -0.070 0.000 0.822 187 L CB -0.067 41.946 42.059 -0.078 0.000 1.186 187 L HN 0.657 nan 8.230 nan 0.000 0.436 188 C N 2.502 121.643 119.300 -0.264 0.000 3.090 188 C HA 0.997 5.459 4.460 0.003 0.000 0.347 188 C C -0.075 174.521 174.990 -0.657 0.000 1.147 188 C CA -0.180 58.497 59.018 -0.569 0.000 1.305 188 C CB 0.955 28.262 27.740 -0.720 0.000 1.692 188 C HN 1.602 nan 8.230 nan 0.000 0.506 189 G N 1.670 110.008 108.800 -0.770 0.000 2.406 189 G HA2 0.418 4.380 3.960 0.003 0.000 0.680 189 G HA3 0.418 4.380 3.960 0.003 0.000 0.680 189 G C -0.810 174.005 174.900 -0.142 0.000 1.338 189 G CA -0.332 44.545 45.100 -0.371 0.000 0.941 189 G HN 1.379 nan 8.290 nan 0.000 0.633 190 T N 3.048 117.613 114.554 0.018 0.000 2.814 190 T HA 0.425 4.777 4.350 0.003 0.000 0.297 190 T C -1.068 173.714 174.700 0.135 0.000 0.956 190 T CA -0.250 61.920 62.100 0.117 0.000 1.123 190 T CB 1.555 70.549 68.868 0.210 0.000 0.902 190 T HN 0.318 nan 8.240 nan 0.000 0.528 191 P HA -0.131 nan 4.420 nan 0.000 0.216 191 P C 1.809 179.136 177.300 0.046 0.000 1.154 191 P CA 0.976 64.090 63.100 0.024 0.000 0.865 191 P CB -0.080 31.625 31.700 0.009 0.000 0.789 192 G N -2.181 106.672 108.800 0.087 0.000 2.448 192 G HA2 -0.237 3.725 3.960 0.003 0.000 0.219 192 G HA3 -0.237 3.725 3.960 0.003 0.000 0.219 192 G C 0.769 175.567 174.900 -0.169 0.000 1.127 192 G CA 0.584 45.665 45.100 -0.031 0.000 0.766 192 G HN 0.305 nan 8.290 nan 0.000 0.552 193 Y N -0.145 120.246 120.300 0.151 0.000 2.458 193 Y HA 0.422 4.973 4.550 0.003 0.000 0.256 193 Y C 1.108 177.126 175.900 0.196 0.000 1.159 193 Y CA -0.688 57.525 58.100 0.189 0.000 1.261 193 Y CB 0.278 38.812 38.460 0.123 0.000 1.119 193 Y HN -0.060 nan 8.280 nan 0.000 0.524 194 L N 1.039 122.339 121.223 0.128 0.000 2.410 194 L HA 0.313 4.655 4.340 0.003 0.000 0.273 194 L C 0.721 177.381 176.870 -0.351 0.000 1.152 194 L CA -0.646 54.139 54.840 -0.092 0.000 0.855 194 L CB 0.512 42.461 42.059 -0.184 0.000 1.129 194 L HN 0.114 nan 8.230 nan 0.000 0.463 195 A N 5.483 127.963 122.820 -0.566 0.000 2.386 195 A HA 0.341 4.663 4.320 0.003 0.000 0.248 195 A C -1.599 175.391 177.584 -0.991 0.000 1.082 195 A CA -1.143 50.189 52.037 -1.176 0.000 0.789 195 A CB 0.056 18.689 19.000 -0.611 0.000 1.025 195 A HN 0.611 nan 8.150 nan 0.000 0.490 196 P HA -0.200 nan 4.420 nan 0.000 0.216 196 P C 1.277 178.279 177.300 -0.496 0.000 1.150 196 P CA 1.626 64.298 63.100 -0.714 0.000 0.837 196 P CB 0.054 31.368 31.700 -0.643 0.000 0.786 197 E N 0.270 120.215 120.200 -0.426 0.000 2.204 197 E HA -0.155 4.197 4.350 0.003 0.000 0.195 197 E C 1.903 178.310 176.600 -0.321 0.000 0.990 197 E CA 1.153 57.361 56.400 -0.320 0.000 0.821 197 E CB -1.195 28.461 29.700 -0.074 0.000 0.750 197 E HN 0.299 nan 8.360 nan 0.000 0.477 198 I N 0.971 121.305 120.570 -0.392 0.000 2.252 198 I HA -0.234 3.938 4.170 0.003 0.000 0.245 198 I C 2.666 178.612 176.117 -0.285 0.000 1.102 198 I CA 0.874 61.934 61.300 -0.401 0.000 1.385 198 I CB -0.290 37.338 38.000 -0.620 0.000 1.064 198 I HN 0.020 nan 8.210 nan 0.000 0.414 199 L N 0.473 121.502 121.223 -0.322 0.000 2.027 199 L HA -0.181 4.161 4.340 0.003 0.000 0.206 199 L C 2.583 179.302 176.870 -0.252 0.000 1.074 199 L CA 1.467 56.148 54.840 -0.264 0.000 0.745 199 L CB -0.651 41.240 42.059 -0.280 0.000 0.898 199 L HN 0.119 nan 8.230 nan 0.000 0.433 200 K N -0.089 120.115 120.400 -0.327 0.000 2.074 200 K HA -0.239 4.083 4.320 0.003 0.000 0.209 200 K C 2.161 178.553 176.600 -0.347 0.000 1.048 200 K CA 1.933 58.006 56.287 -0.356 0.000 0.926 200 K CB -0.381 31.819 32.500 -0.500 0.000 0.713 200 K HN 0.573 nan 8.250 nan 0.000 0.444 201 C N -0.845 118.222 119.300 -0.388 0.000 2.626 201 C HA 0.216 4.678 4.460 0.003 0.000 0.266 201 C C 1.964 176.912 174.990 -0.071 0.000 1.317 201 C CA -0.314 58.599 59.018 -0.175 0.000 1.716 201 C CB -0.423 27.298 27.740 -0.031 0.000 1.819 201 C HN 0.154 nan 8.230 nan 0.000 0.578 202 S N 0.597 116.235 115.700 -0.102 0.000 2.622 202 S HA 0.339 4.811 4.470 0.003 0.000 0.236 202 S C 1.164 175.719 174.600 -0.075 0.000 0.956 202 S CA 0.463 58.620 58.200 -0.072 0.000 0.971 202 S CB -0.430 62.720 63.200 -0.084 0.000 0.782 202 S HN 0.894 nan 8.310 nan 0.000 0.468 203 M N -2.702 116.851 119.600 -0.078 0.000 1.948 203 M HA 0.395 4.877 4.480 0.003 0.000 0.381 203 M C -0.187 176.084 176.300 -0.048 0.000 0.815 203 M CA 0.197 55.457 55.300 -0.067 0.000 1.171 203 M CB 0.171 32.721 32.600 -0.084 0.000 2.306 203 M HN -0.008 nan 8.290 nan 0.000 0.794 204 D N 1.875 122.250 120.400 -0.041 0.000 2.454 204 D HA 0.437 5.079 4.640 0.003 0.000 0.247 204 D C 0.326 176.641 176.300 0.024 0.000 1.129 204 D CA -0.343 53.654 54.000 -0.005 0.000 0.877 204 D CB 1.429 42.235 40.800 0.010 0.000 1.082 204 D HN 0.347 nan 8.370 nan 0.000 0.537 205 E N 0.179 120.387 120.200 0.014 0.000 2.204 205 E HA -0.160 4.192 4.350 0.003 0.000 0.195 205 E C 2.427 179.045 176.600 0.030 0.000 0.990 205 E CA 2.302 58.712 56.400 0.017 0.000 0.821 205 E CB -0.036 29.665 29.700 0.003 0.000 0.750 205 E HN 0.660 nan 8.360 nan 0.000 0.477 206 T N -2.132 112.441 114.554 0.032 0.000 3.055 206 T HA -0.118 4.234 4.350 0.003 0.000 0.265 206 T C 1.060 175.779 174.700 0.031 0.000 1.111 206 T CA 0.209 62.321 62.100 0.020 0.000 1.118 206 T CB -0.418 68.455 68.868 0.008 0.000 0.909 206 T HN 0.193 nan 8.240 nan 0.000 0.501 207 H N 3.660 122.716 119.070 -0.024 0.000 2.964 207 H HA 0.099 4.657 4.556 0.004 0.000 0.328 207 H C -1.342 173.973 175.328 -0.021 0.000 1.030 207 H CA -1.392 54.642 56.048 -0.023 0.000 1.445 207 H CB 1.408 31.154 29.762 -0.026 0.000 1.449 207 H HN 0.095 nan 8.280 nan 0.000 0.581 208 P HA -0.004 nan 4.420 nan 0.000 0.228 208 P C 0.470 177.767 177.300 -0.005 0.000 1.151 208 P CA 1.284 64.293 63.100 -0.152 0.000 0.770 208 P CB 0.386 31.950 31.700 -0.227 0.000 0.786 209 G N -0.066 108.861 108.800 0.212 0.000 2.498 209 G HA2 0.030 3.992 3.960 0.003 0.000 0.651 209 G HA3 0.030 3.992 3.960 0.003 0.000 0.651 209 G C -1.339 173.670 174.900 0.182 0.000 1.284 209 G CA -0.523 44.667 45.100 0.150 0.000 0.950 209 G HN 0.324 nan 8.290 nan 0.000 0.511 210 Y N -1.251 119.071 120.300 0.037 0.000 2.598 210 Y HA 0.918 5.470 4.550 0.004 0.000 0.340 210 Y C 0.659 176.555 175.900 -0.008 0.000 1.038 210 Y CA -0.347 57.760 58.100 0.012 0.000 1.100 210 Y CB 1.342 39.787 38.460 -0.025 0.000 1.281 210 Y HN 1.386 nan 8.280 nan 0.000 0.488 211 G N 0.635 109.544 108.800 0.181 0.000 3.252 211 G HA2 0.278 4.240 3.960 0.003 0.000 0.181 211 G HA3 0.278 4.240 3.960 0.003 0.000 0.181 211 G C -0.374 174.581 174.900 0.093 0.000 1.187 211 G CA -0.833 44.304 45.100 0.062 0.000 0.886 211 G HN 0.761 nan 8.290 nan 0.000 0.615 212 K N 0.005 120.361 120.400 -0.073 0.000 2.439 212 K HA 0.068 4.390 4.320 0.003 0.000 0.197 212 K C 1.477 178.020 176.600 -0.095 0.000 1.041 212 K CA 1.308 57.431 56.287 -0.274 0.000 0.970 212 K CB 0.121 32.113 32.500 -0.846 0.000 0.773 212 K HN 0.301 nan 8.250 nan 0.000 0.479 213 E N 1.602 121.818 120.200 0.027 0.000 2.265 213 E HA -0.150 4.202 4.350 0.003 0.000 0.196 213 E C 2.023 178.723 176.600 0.167 0.000 0.996 213 E CA 1.266 57.736 56.400 0.116 0.000 0.832 213 E CB -0.356 29.408 29.700 0.107 0.000 0.756 213 E HN 0.387 nan 8.360 nan 0.000 0.491 214 V N -0.793 119.202 119.914 0.135 0.000 2.515 214 V HA -0.218 3.904 4.120 0.003 0.000 0.250 214 V C 1.415 177.620 176.094 0.185 0.000 1.058 214 V CA 1.901 64.260 62.300 0.099 0.000 1.064 214 V CB -0.303 31.480 31.823 -0.066 0.000 0.675 214 V HN 0.006 nan 8.190 nan 0.000 0.461 215 D N 0.452 120.984 120.400 0.220 0.000 2.219 215 D HA -0.019 4.623 4.640 0.003 0.000 0.205 215 D C 1.948 178.373 176.300 0.209 0.000 0.970 215 D CA 1.365 55.504 54.000 0.233 0.000 0.851 215 D CB -0.012 40.993 40.800 0.341 0.000 0.943 215 D HN 0.490 nan 8.370 nan 0.000 0.488 216 L N -0.297 121.069 121.223 0.239 0.000 2.270 216 L HA 0.013 4.355 4.340 0.003 0.000 0.210 216 L C 2.253 179.233 176.870 0.183 0.000 1.104 216 L CA 0.337 55.293 54.840 0.193 0.000 0.804 216 L CB -0.096 42.082 42.059 0.197 0.000 0.937 216 L HN 0.167 nan 8.230 nan 0.000 0.450 217 W N 1.207 122.546 121.300 0.066 0.000 2.355 217 W HA -0.243 4.419 4.660 0.003 0.000 0.309 217 W C 2.326 178.888 176.519 0.072 0.000 1.206 217 W CA 1.861 59.233 57.345 0.044 0.000 1.284 217 W CB -0.172 29.291 29.460 0.005 0.000 1.145 217 W HN 0.205 nan 8.180 nan 0.000 0.502 218 A N 0.361 123.359 122.820 0.296 0.000 1.908 218 A HA -0.254 4.068 4.320 0.003 0.000 0.218 218 A C 2.161 179.845 177.584 0.166 0.000 1.181 218 A CA 2.053 54.257 52.037 0.279 0.000 0.627 218 A CB -1.507 17.643 19.000 0.249 0.000 0.818 218 A HN 0.382 nan 8.150 nan 0.000 0.445 219 C N -1.103 118.254 119.300 0.094 0.000 2.429 219 C HA 0.001 4.463 4.460 0.003 0.000 0.277 219 C C 2.993 177.998 174.990 0.027 0.000 1.262 219 C CA 0.607 59.662 59.018 0.061 0.000 1.733 219 C CB -1.624 26.150 27.740 0.057 0.000 2.010 219 C HN 0.717 nan 8.230 nan 0.000 0.483 220 G N 0.257 109.019 108.800 -0.064 0.000 2.418 220 G HA2 -0.150 3.811 3.960 0.003 0.000 0.217 220 G HA3 -0.150 3.811 3.960 0.003 0.000 0.217 220 G C 1.648 176.444 174.900 -0.173 0.000 1.158 220 G CA 1.346 46.341 45.100 -0.175 0.000 0.771 220 G HN 0.407 nan 8.290 nan 0.000 0.545 221 V N 1.045 120.847 119.914 -0.186 0.000 2.358 221 V HA -0.128 3.994 4.120 0.003 0.000 0.246 221 V C 2.765 178.930 176.094 0.120 0.000 1.047 221 V CA 1.461 63.688 62.300 -0.121 0.000 1.035 221 V CB -0.410 31.337 31.823 -0.127 0.000 0.658 221 V HN 0.375 nan 8.190 nan 0.000 0.452 222 I N -0.456 120.253 120.570 0.231 0.000 2.127 222 I HA -0.263 3.909 4.170 0.003 0.000 0.241 222 I C 2.439 178.667 176.117 0.185 0.000 1.075 222 I CA 1.517 62.970 61.300 0.256 0.000 1.334 222 I CB -0.490 37.614 38.000 0.173 0.000 1.040 222 I HN 0.295 nan 8.210 nan 0.000 0.405 223 L N 0.502 121.802 121.223 0.130 0.000 2.013 223 L HA -0.291 4.051 4.340 0.003 0.000 0.212 223 L C 2.327 179.297 176.870 0.167 0.000 1.073 223 L CA 1.966 56.865 54.840 0.098 0.000 0.753 223 L CB -0.969 41.103 42.059 0.022 0.000 0.890 223 L HN 0.184 nan 8.230 nan 0.000 0.432 224 F N 0.090 120.081 119.950 0.068 0.000 2.069 224 F HA -0.246 4.283 4.527 0.003 0.000 0.298 224 F C 2.382 178.307 175.800 0.208 0.000 1.113 224 F CA 2.343 60.476 58.000 0.221 0.000 1.214 224 F CB -0.852 38.146 39.000 -0.003 0.000 0.978 224 F HN 0.122 nan 8.300 nan 0.000 0.474 225 T N 1.559 116.375 114.554 0.437 0.000 2.746 225 T HA -0.178 4.174 4.350 0.003 0.000 0.267 225 T C 2.187 176.958 174.700 0.119 0.000 1.039 225 T CA 1.700 63.973 62.100 0.289 0.000 1.142 225 T CB -0.558 68.464 68.868 0.258 0.000 0.866 225 T HN 0.239 nan 8.240 nan 0.000 0.444 226 L N 0.176 121.457 121.223 0.098 0.000 2.046 226 L HA -0.053 4.289 4.340 0.003 0.000 0.208 226 L C 2.434 179.260 176.870 -0.074 0.000 1.077 226 L CA 1.204 56.061 54.840 0.028 0.000 0.747 226 L CB -0.585 41.512 42.059 0.063 0.000 0.896 226 L HN 0.262 nan 8.230 nan 0.000 0.432 227 L N -0.732 120.407 121.223 -0.140 0.000 2.068 227 L HA -0.054 4.288 4.340 0.003 0.000 0.204 227 L C 2.774 179.293 176.870 -0.585 0.000 1.076 227 L CA 1.018 55.641 54.840 -0.362 0.000 0.753 227 L CB -0.609 41.180 42.059 -0.451 0.000 0.910 227 L HN 0.163 nan 8.230 nan 0.000 0.439 228 A N -0.559 121.904 122.820 -0.594 0.000 1.970 228 A HA 0.177 4.499 4.320 0.003 0.000 0.216 228 A C 1.908 179.338 177.584 -0.257 0.000 1.170 228 A CA 1.113 52.806 52.037 -0.573 0.000 0.645 228 A CB -0.548 18.293 19.000 -0.265 0.000 0.816 228 A HN 0.534 nan 8.150 nan 0.000 0.447 229 G N -1.145 107.569 108.800 -0.143 0.000 2.159 229 G HA2 -0.164 3.798 3.960 0.003 0.000 0.256 229 G HA3 -0.164 3.798 3.960 0.003 0.000 0.256 229 G C 0.302 175.170 174.900 -0.054 0.000 0.977 229 G CA 1.012 46.046 45.100 -0.111 0.000 0.652 229 G HN 1.921 nan 8.290 nan 0.000 0.531 230 S N -0.636 115.086 115.700 0.037 0.000 2.556 230 S HA 0.846 5.318 4.470 0.003 0.000 0.271 230 S C -3.081 171.639 174.600 0.200 0.000 1.135 230 S CA -1.019 57.222 58.200 0.069 0.000 0.858 230 S CB 3.562 66.783 63.200 0.035 0.000 1.114 230 S HN 0.256 nan 8.310 nan 0.000 0.468 231 P HA 0.361 nan 4.420 nan 0.000 0.276 231 P C -2.026 175.129 177.300 -0.243 0.000 1.244 231 P CA -1.605 61.496 63.100 0.002 0.000 0.801 231 P CB 0.229 31.921 31.700 -0.013 0.000 1.006 232 P HA 0.000 nan 4.420 nan 0.000 0.221 232 P C -0.260 176.367 177.300 -1.121 0.000 1.150 232 P CA 1.256 63.376 63.100 -1.634 0.000 0.800 232 P CB 0.063 30.276 31.700 -2.477 0.000 0.787 233 F N -0.741 119.096 119.950 -0.189 0.000 2.460 233 F HA 0.545 5.074 4.527 0.003 0.000 0.341 233 F C -0.205 175.664 175.800 0.115 0.000 1.130 233 F CA -0.897 57.087 58.000 -0.027 0.000 0.962 233 F CB 0.995 39.975 39.000 -0.034 0.000 1.171 233 F HN -0.110 nan 8.300 nan 0.000 0.436 234 W N 4.679 126.046 121.300 0.112 0.000 3.363 234 W HA 0.565 5.226 4.660 0.002 0.000 0.306 234 W C -2.131 174.479 176.519 0.151 0.000 1.253 234 W CA -0.416 56.989 57.345 0.100 0.000 1.195 234 W CB 1.211 30.699 29.460 0.047 0.000 1.366 234 W HN 0.585 nan 8.180 nan 0.000 0.551 235 H N 2.485 120.762 119.070 -1.322 0.000 3.094 235 H HA 0.310 4.869 4.556 0.004 0.000 0.346 235 H C 0.964 175.282 175.328 -1.683 0.000 1.238 235 H CA 0.437 55.730 56.048 -1.258 0.000 1.209 235 H CB 1.876 31.332 29.762 -0.511 0.000 1.911 235 H HN 0.732 nan 8.280 nan 0.000 0.540 236 R N 3.035 122.814 120.500 -1.202 0.000 2.096 236 R HA -0.063 4.279 4.340 0.003 0.000 0.240 236 R C 0.944 177.144 176.300 -0.166 0.000 1.139 236 R CA 1.725 57.547 56.100 -0.463 0.000 0.952 236 R CB -0.762 29.428 30.300 -0.183 0.000 0.854 236 R HN 0.544 nan 8.270 nan 0.000 0.436 237 R N 1.067 121.616 120.500 0.082 0.000 2.202 237 R HA 0.131 4.473 4.340 0.003 0.000 0.334 237 R C 0.910 177.126 176.300 -0.140 0.000 1.036 237 R CA -0.243 55.842 56.100 -0.025 0.000 0.878 237 R CB 1.294 31.564 30.300 -0.050 0.000 1.067 237 R HN 0.579 nan 8.270 nan 0.000 0.457 238 Q N 2.993 122.717 119.800 -0.126 0.000 2.152 238 Q HA -0.220 4.122 4.340 0.003 0.000 0.206 238 Q C 1.759 177.675 176.000 -0.141 0.000 0.985 238 Q CA 1.811 57.539 55.803 -0.124 0.000 0.863 238 Q CB 0.051 28.747 28.738 -0.071 0.000 0.904 238 Q HN 0.737 nan 8.270 nan 0.000 0.422 239 I N -0.420 120.063 120.570 -0.144 0.000 2.286 239 I HA -0.246 3.926 4.170 0.003 0.000 0.248 239 I C 1.762 177.759 176.117 -0.199 0.000 1.115 239 I CA 1.289 62.499 61.300 -0.150 0.000 1.392 239 I CB -0.033 37.891 38.000 -0.126 0.000 1.065 239 I HN 0.207 nan 8.210 nan 0.000 0.418 240 L N -0.235 120.808 121.223 -0.299 0.000 2.240 240 L HA -0.059 4.283 4.340 0.003 0.000 0.211 240 L C 2.557 179.264 176.870 -0.272 0.000 1.106 240 L CA 1.068 55.671 54.840 -0.395 0.000 0.793 240 L CB -0.497 41.056 42.059 -0.843 0.000 0.927 240 L HN 0.417 nan 8.230 nan 0.000 0.446 241 M N 0.022 119.498 119.600 -0.207 0.000 2.175 241 M HA -0.187 4.295 4.480 0.003 0.000 0.264 241 M C 2.154 178.388 176.300 -0.110 0.000 1.063 241 M CA 1.686 56.929 55.300 -0.096 0.000 1.119 241 M CB 0.052 32.596 32.600 -0.094 0.000 1.377 241 M HN 0.226 nan 8.290 nan 0.000 0.415 242 L N -0.661 120.473 121.223 -0.149 0.000 2.083 242 L HA -0.211 4.131 4.340 0.003 0.000 0.209 242 L C 2.709 179.466 176.870 -0.187 0.000 1.083 242 L CA 1.245 55.979 54.840 -0.177 0.000 0.752 242 L CB -0.947 41.015 42.059 -0.162 0.000 0.899 242 L HN 0.388 nan 8.230 nan 0.000 0.433 243 R N 0.523 120.930 120.500 -0.156 0.000 2.096 243 R HA -0.153 4.189 4.340 0.003 0.000 0.235 243 R C 2.270 178.505 176.300 -0.108 0.000 1.127 243 R CA 1.474 57.495 56.100 -0.131 0.000 0.968 243 R CB -0.130 30.099 30.300 -0.119 0.000 0.861 243 R HN 0.305 nan 8.270 nan 0.000 0.440 244 M N 0.027 119.582 119.600 -0.077 0.000 2.132 244 M HA -0.125 4.357 4.480 0.003 0.000 0.263 244 M C 2.197 178.411 176.300 -0.143 0.000 1.065 244 M CA 1.506 56.819 55.300 0.021 0.000 1.122 244 M CB -0.119 32.586 32.600 0.175 0.000 1.365 244 M HN 0.143 nan 8.290 nan 0.000 0.411 245 I N -0.232 120.081 120.570 -0.428 0.000 2.179 245 I HA -0.315 3.857 4.170 0.003 0.000 0.242 245 I C 2.452 178.275 176.117 -0.490 0.000 1.088 245 I CA 1.441 62.272 61.300 -0.781 0.000 1.357 245 I CB -0.253 37.368 38.000 -0.632 0.000 1.051 245 I HN 0.316 nan 8.210 nan 0.000 0.409 246 M N -0.291 119.104 119.600 -0.342 0.000 2.229 246 M HA -0.184 4.298 4.480 0.003 0.000 0.264 246 M C 1.725 177.925 176.300 -0.167 0.000 1.063 246 M CA 1.673 56.807 55.300 -0.277 0.000 1.114 246 M CB -0.172 32.294 32.600 -0.225 0.000 1.387 246 M HN 0.170 nan 8.290 nan 0.000 0.420 247 E N -0.465 119.675 120.200 -0.101 0.000 2.474 247 E HA 0.103 4.455 4.350 0.003 0.000 0.194 247 E C 0.880 177.520 176.600 0.067 0.000 1.041 247 E CA 0.266 56.654 56.400 -0.020 0.000 0.874 247 E CB 0.211 29.905 29.700 -0.010 0.000 0.914 247 E HN 0.605 nan 8.360 nan 0.000 0.498 248 G N 2.186 111.055 108.800 0.115 0.000 2.273 248 G HA2 -0.270 3.692 3.960 0.003 0.000 0.280 248 G HA3 -0.270 3.692 3.960 0.003 0.000 0.280 248 G C -0.088 175.111 174.900 0.497 0.000 1.047 248 G CA 0.011 45.353 45.100 0.403 0.000 0.869 248 G HN 0.076 nan 8.290 nan 0.000 0.502 249 Q N -0.441 119.611 119.800 0.420 0.000 2.406 249 Q HA 0.524 4.866 4.340 0.003 0.000 0.242 249 Q C 0.045 176.244 176.000 0.331 0.000 1.036 249 Q CA -0.194 55.763 55.803 0.255 0.000 0.904 249 Q CB 0.499 29.316 28.738 0.131 0.000 1.244 249 Q HN 0.844 nan 8.270 nan 0.000 0.478 250 Y N -0.521 119.736 120.300 -0.071 0.000 2.615 250 Y HA 0.642 5.194 4.550 0.003 0.000 0.341 250 Y C -0.988 174.700 175.900 -0.354 0.000 1.089 250 Y CA -1.390 56.481 58.100 -0.382 0.000 1.049 250 Y CB 1.216 39.163 38.460 -0.855 0.000 1.296 250 Y HN 0.394 nan 8.280 nan 0.000 0.470 251 Q N 0.615 120.231 119.800 -0.308 0.000 2.418 251 Q HA 0.555 4.897 4.340 0.003 0.000 0.282 251 Q C -2.156 173.655 176.000 -0.315 0.000 1.044 251 Q CA -0.865 54.719 55.803 -0.365 0.000 0.813 251 Q CB 2.337 30.981 28.738 -0.157 0.000 1.428 251 Q HN 0.599 nan 8.270 nan 0.000 0.402 252 F N 1.306 121.104 119.950 -0.254 0.000 2.541 252 F HA 0.289 4.818 4.527 0.003 0.000 0.351 252 F C 0.691 176.459 175.800 -0.054 0.000 1.209 252 F CA -0.551 57.099 58.000 -0.584 0.000 1.277 252 F CB 0.896 39.492 39.000 -0.675 0.000 1.632 252 F HN 0.585 nan 8.300 nan 0.000 0.619 253 S N 0.965 116.850 115.700 0.308 0.000 2.575 253 S HA -0.059 4.413 4.470 0.003 0.000 0.295 253 S C 1.722 176.501 174.600 0.298 0.000 1.267 253 S CA 0.009 58.378 58.200 0.282 0.000 1.074 253 S CB 0.538 63.901 63.200 0.272 0.000 0.829 253 S HN 0.642 nan 8.310 nan 0.000 0.497 254 S N 6.157 121.962 115.700 0.176 0.000 2.389 254 S HA -0.118 4.354 4.470 0.003 0.000 0.231 254 S C -0.522 174.135 174.600 0.094 0.000 1.052 254 S CA 1.916 60.191 58.200 0.126 0.000 1.053 254 S CB -0.915 62.332 63.200 0.077 0.000 0.886 254 S HN 0.815 nan 8.310 nan 0.000 0.456 255 P HA 0.012 nan 4.420 nan 0.000 0.215 255 P C 1.218 178.504 177.300 -0.023 0.000 1.157 255 P CA 1.972 65.083 63.100 0.018 0.000 0.859 255 P CB -0.225 31.481 31.700 0.009 0.000 0.786 256 E N -1.101 119.072 120.200 -0.046 0.000 2.318 256 E HA -0.044 4.308 4.350 0.003 0.000 0.193 256 E C 1.414 177.785 176.600 -0.381 0.000 0.998 256 E CA 0.379 56.641 56.400 -0.230 0.000 0.859 256 E CB -1.410 28.099 29.700 -0.318 0.000 0.812 256 E HN 0.393 nan 8.360 nan 0.000 0.492 257 W N 0.161 121.427 121.300 -0.057 0.000 3.220 257 W HA 0.288 4.950 4.660 0.003 0.000 0.328 257 W C 2.247 178.715 176.519 -0.084 0.000 1.205 257 W CA 0.353 57.648 57.345 -0.084 0.000 1.773 257 W CB 0.200 29.651 29.460 -0.015 0.000 1.086 257 W HN 0.469 nan 8.180 nan 0.000 0.622 258 D N 0.867 121.316 120.400 0.081 0.000 2.108 258 D HA -0.253 4.389 4.640 0.003 0.000 0.190 258 D C 1.475 177.780 176.300 0.009 0.000 0.995 258 D CA 2.318 56.341 54.000 0.039 0.000 0.834 258 D CB -0.982 39.823 40.800 0.008 0.000 0.967 258 D HN 0.336 nan 8.370 nan 0.000 0.446 259 D N -0.358 120.026 120.400 -0.027 0.000 2.339 259 D HA 0.157 4.799 4.640 0.003 0.000 0.217 259 D C 1.099 177.376 176.300 -0.037 0.000 1.050 259 D CA -0.227 53.753 54.000 -0.033 0.000 0.856 259 D CB -0.155 40.618 40.800 -0.045 0.000 0.922 259 D HN 0.215 nan 8.370 nan 0.000 0.518 260 R N 1.196 121.676 120.500 -0.033 0.000 2.442 260 R HA 0.319 4.661 4.340 0.003 0.000 0.291 260 R C 0.908 177.198 176.300 -0.016 0.000 1.069 260 R CA -0.129 55.957 56.100 -0.025 0.000 1.022 260 R CB 0.927 31.243 30.300 0.026 0.000 0.976 260 R HN 0.483 nan 8.270 nan 0.000 0.443 261 S N 0.827 116.519 115.700 -0.013 0.000 2.566 261 S HA -0.078 4.394 4.470 0.003 0.000 0.280 261 S C 1.420 175.982 174.600 -0.062 0.000 1.343 261 S CA 0.090 58.282 58.200 -0.013 0.000 1.036 261 S CB 0.795 64.017 63.200 0.037 0.000 0.866 261 S HN 0.640 nan 8.310 nan 0.000 0.526 262 S N 1.862 117.529 115.700 -0.055 0.000 2.423 262 S HA -0.107 4.365 4.470 0.003 0.000 0.231 262 S C 1.644 176.211 174.600 -0.056 0.000 1.014 262 S CA 1.069 59.220 58.200 -0.083 0.000 0.965 262 S CB -1.371 61.802 63.200 -0.045 0.000 0.785 262 S HN 0.828 nan 8.310 nan 0.000 0.495 263 T N 1.935 116.495 114.554 0.011 0.000 2.708 263 T HA -0.035 4.317 4.350 0.003 0.000 0.266 263 T C 1.831 176.555 174.700 0.040 0.000 1.037 263 T CA 1.337 63.501 62.100 0.107 0.000 1.146 263 T CB -0.691 68.277 68.868 0.168 0.000 0.865 263 T HN 0.290 nan 8.240 nan 0.000 0.435 264 V N 1.076 120.910 119.914 -0.134 0.000 2.591 264 V HA -0.062 4.060 4.120 0.003 0.000 0.249 264 V C 2.267 178.142 176.094 -0.364 0.000 1.053 264 V CA 1.528 63.546 62.300 -0.470 0.000 1.068 264 V CB -0.357 31.109 31.823 -0.596 0.000 0.689 264 V HN 0.422 nan 8.190 nan 0.000 0.462 265 K N -0.272 119.909 120.400 -0.364 0.000 2.148 265 K HA -0.210 4.112 4.320 0.003 0.000 0.204 265 K C 1.831 178.323 176.600 -0.180 0.000 1.050 265 K CA 1.829 57.759 56.287 -0.595 0.000 0.942 265 K CB -0.244 31.636 32.500 -1.035 0.000 0.724 265 K HN 0.573 nan 8.250 nan 0.000 0.446 266 D N 0.826 121.177 120.400 -0.082 0.000 2.117 266 D HA -0.165 4.477 4.640 0.003 0.000 0.198 266 D C 1.814 178.138 176.300 0.041 0.000 0.982 266 D CA 0.594 54.633 54.000 0.065 0.000 0.828 266 D CB 0.091 40.994 40.800 0.171 0.000 0.967 266 D HN -0.039 nan 8.370 nan 0.000 0.464 267 L N 0.526 121.631 121.223 -0.197 0.000 1.994 267 L HA -0.080 4.262 4.340 0.003 0.000 0.208 267 L C 2.125 178.875 176.870 -0.200 0.000 1.071 267 L CA 1.574 56.128 54.840 -0.476 0.000 0.745 267 L CB -0.769 40.814 42.059 -0.794 0.000 0.892 267 L HN 0.224 nan 8.230 nan 0.000 0.431 268 I N -0.307 120.179 120.570 -0.139 0.000 2.151 268 I HA -0.353 3.819 4.170 0.003 0.000 0.243 268 I C 2.772 178.892 176.117 0.004 0.000 1.080 268 I CA 1.674 62.950 61.300 -0.040 0.000 1.339 268 I CB -0.895 37.175 38.000 0.118 0.000 1.039 268 I HN 0.504 nan 8.210 nan 0.000 0.409 269 S N 0.687 116.477 115.700 0.151 0.000 2.383 269 S HA -0.211 4.261 4.470 0.003 0.000 0.229 269 S C 2.243 176.916 174.600 0.121 0.000 1.030 269 S CA 1.505 59.832 58.200 0.211 0.000 1.002 269 S CB -0.497 62.843 63.200 0.233 0.000 0.829 269 S HN 0.361 nan 8.310 nan 0.000 0.467 270 R N -0.264 120.284 120.500 0.081 0.000 2.240 270 R HA 0.293 4.635 4.340 0.003 0.000 0.203 270 R C 1.619 177.960 176.300 0.069 0.000 1.011 270 R CA 0.404 56.559 56.100 0.093 0.000 1.007 270 R CB -0.120 30.253 30.300 0.121 0.000 0.911 270 R HN 0.459 nan 8.270 nan 0.000 0.468 271 L N -0.044 121.179 121.223 0.001 0.000 2.269 271 L HA 0.086 4.428 4.340 0.003 0.000 0.200 271 L C 0.966 177.759 176.870 -0.128 0.000 1.069 271 L CA 0.380 55.202 54.840 -0.029 0.000 0.804 271 L CB 0.113 42.127 42.059 -0.074 0.000 0.987 271 L HN 0.081 nan 8.230 nan 0.000 0.468 272 L N 1.645 122.683 121.223 -0.307 0.000 2.672 272 L HA 0.108 4.450 4.340 0.003 0.000 0.238 272 L C -0.109 176.759 176.870 -0.003 0.000 1.392 272 L CA -0.182 54.275 54.840 -0.639 0.000 1.238 272 L CB -0.440 41.037 42.059 -0.970 0.000 1.548 272 L HN 0.174 nan 8.230 nan 0.000 0.423 273 Q N -0.041 119.913 119.800 0.257 0.000 2.347 273 Q HA 0.209 4.551 4.340 0.003 0.000 0.262 273 Q C 0.535 176.811 176.000 0.461 0.000 0.980 273 Q CA -0.204 55.795 55.803 0.327 0.000 0.867 273 Q CB 1.888 30.753 28.738 0.212 0.000 1.242 273 Q HN 0.201 nan 8.270 nan 0.000 0.453 274 V N 2.561 122.693 119.914 0.364 0.000 2.332 274 V HA -0.161 3.961 4.120 0.003 0.000 0.248 274 V C 0.646 176.782 176.094 0.070 0.000 1.055 274 V CA 1.868 64.258 62.300 0.151 0.000 1.038 274 V CB -0.447 31.424 31.823 0.079 0.000 0.651 274 V HN 0.821 nan 8.190 nan 0.000 0.450 275 D N 0.307 120.768 120.400 0.102 0.000 2.358 275 D HA 0.077 4.719 4.640 0.003 0.000 0.258 275 D C -1.596 174.763 176.300 0.098 0.000 1.223 275 D CA -2.120 51.928 54.000 0.080 0.000 0.886 275 D CB 1.570 42.415 40.800 0.074 0.000 1.120 275 D HN 0.124 nan 8.370 nan 0.000 0.482 276 P HA -0.085 nan 4.420 nan 0.000 0.220 276 P C 0.887 178.241 177.300 0.090 0.000 1.148 276 P CA 0.836 63.992 63.100 0.094 0.000 0.803 276 P CB 0.337 32.085 31.700 0.079 0.000 0.782 277 E N -0.317 119.926 120.200 0.072 0.000 2.107 277 E HA -0.057 4.295 4.350 0.003 0.000 0.191 277 E C 1.901 178.544 176.600 0.073 0.000 0.982 277 E CA 1.139 57.577 56.400 0.062 0.000 0.809 277 E CB -0.352 29.375 29.700 0.045 0.000 0.756 277 E HN 0.183 nan 8.360 nan 0.000 0.459 278 A N 1.290 124.159 122.820 0.082 0.000 2.169 278 A HA -0.020 4.302 4.320 0.003 0.000 0.212 278 A C 1.379 179.029 177.584 0.110 0.000 1.153 278 A CA -0.068 52.023 52.037 0.089 0.000 0.756 278 A CB -0.132 18.921 19.000 0.088 0.000 0.813 278 A HN -0.018 nan 8.150 nan 0.000 0.471 279 R N 0.236 120.811 120.500 0.126 0.000 2.539 279 R HA 0.406 4.748 4.340 0.003 0.000 0.275 279 R C -0.615 175.764 176.300 0.132 0.000 1.077 279 R CA -0.433 55.755 56.100 0.146 0.000 1.097 279 R CB 0.227 30.636 30.300 0.182 0.000 1.018 279 R HN 0.357 nan 8.270 nan 0.000 0.483 280 L N 2.854 124.157 121.223 0.133 0.000 2.461 280 L HA 0.083 4.425 4.340 0.003 0.000 0.272 280 L C 1.014 177.965 176.870 0.136 0.000 1.197 280 L CA 0.033 54.952 54.840 0.133 0.000 0.836 280 L CB 0.848 42.990 42.059 0.139 0.000 1.105 280 L HN 0.815 nan 8.230 nan 0.000 0.477 281 T N -0.710 113.923 114.554 0.131 0.000 2.847 281 T HA 0.387 4.739 4.350 0.003 0.000 0.279 281 T C 1.109 175.891 174.700 0.136 0.000 0.984 281 T CA -0.221 61.964 62.100 0.143 0.000 0.988 281 T CB 1.550 70.495 68.868 0.127 0.000 1.040 281 T HN 0.635 nan 8.240 nan 0.000 0.528 282 A N 0.562 123.467 122.820 0.140 0.000 1.940 282 A HA -0.072 4.250 4.320 0.003 0.000 0.219 282 A C 2.337 179.957 177.584 0.060 0.000 1.176 282 A CA 1.260 53.343 52.037 0.077 0.000 0.631 282 A CB -0.853 18.159 19.000 0.021 0.000 0.814 282 A HN 0.893 nan 8.150 nan 0.000 0.446 283 E N -0.162 120.086 120.200 0.079 0.000 2.106 283 E HA -0.192 4.160 4.350 0.003 0.000 0.192 283 E C 2.201 178.853 176.600 0.087 0.000 0.984 283 E CA 1.273 57.715 56.400 0.071 0.000 0.806 283 E CB -0.346 29.401 29.700 0.077 0.000 0.750 283 E HN 0.788 nan 8.360 nan 0.000 0.458 284 Q N 0.241 120.105 119.800 0.108 0.000 2.050 284 Q HA -0.088 4.254 4.340 0.003 0.000 0.202 284 Q C 2.203 178.311 176.000 0.180 0.000 0.980 284 Q CA 1.466 57.349 55.803 0.132 0.000 0.840 284 Q CB -0.188 28.628 28.738 0.129 0.000 0.898 284 Q HN 0.223 nan 8.270 nan 0.000 0.424 285 A N 0.757 123.682 122.820 0.176 0.000 1.940 285 A HA -0.173 4.149 4.320 0.003 0.000 0.219 285 A C 2.008 179.775 177.584 0.305 0.000 1.176 285 A CA 1.172 53.353 52.037 0.241 0.000 0.631 285 A CB -0.672 18.436 19.000 0.180 0.000 0.814 285 A HN 0.319 nan 8.150 nan 0.000 0.446 286 L N -1.034 120.244 121.223 0.091 0.000 2.275 286 L HA -0.169 4.173 4.340 0.003 0.000 0.215 286 L C 2.450 179.416 176.870 0.159 0.000 1.119 286 L CA 1.012 55.816 54.840 -0.059 0.000 0.790 286 L CB -0.274 41.708 42.059 -0.128 0.000 0.919 286 L HN 0.502 nan 8.230 nan 0.000 0.443 287 Q N -1.779 118.142 119.800 0.202 0.000 2.392 287 Q HA -0.007 4.335 4.340 0.003 0.000 0.203 287 Q C 0.545 176.692 176.000 0.244 0.000 0.917 287 Q CA -0.141 55.774 55.803 0.187 0.000 0.939 287 Q CB 0.174 28.987 28.738 0.126 0.000 1.063 287 Q HN 0.385 nan 8.270 nan 0.000 0.516 288 H N 2.387 121.611 119.070 0.258 0.000 2.897 288 H HA 0.000 4.558 4.556 0.003 0.000 0.347 288 H C -1.616 173.832 175.328 0.200 0.000 1.068 288 H CA -1.251 54.933 56.048 0.226 0.000 1.426 288 H CB 1.227 31.146 29.762 0.262 0.000 1.410 288 H HN -0.022 nan 8.280 nan 0.000 0.597 289 P HA -0.181 nan 4.420 nan 0.000 0.226 289 P C 1.418 178.803 177.300 0.143 0.000 1.146 289 P CA 0.740 63.855 63.100 0.025 0.000 0.773 289 P CB -0.268 31.379 31.700 -0.088 0.000 0.772 290 F N 0.288 120.352 119.950 0.189 0.000 2.216 290 F HA -0.082 4.447 4.527 0.003 0.000 0.300 290 F C 1.473 177.069 175.800 -0.340 0.000 1.085 290 F CA 1.182 59.088 58.000 -0.156 0.000 1.326 290 F CB -0.603 38.147 39.000 -0.416 0.000 1.027 290 F HN -0.260 nan 8.300 nan 0.000 0.497 291 F N 0.526 120.504 119.950 0.047 0.000 2.732 291 F HA 0.122 4.651 4.527 0.003 0.000 0.303 291 F C 0.918 176.676 175.800 -0.070 0.000 1.110 291 F CA -0.092 57.863 58.000 -0.077 0.000 1.355 291 F CB -1.247 37.779 39.000 0.044 0.000 1.081 291 F HN -0.384 nan 8.300 nan 0.000 0.565 292 E N 0.948 121.174 120.200 0.043 0.000 2.452 292 E HA 0.422 4.774 4.350 0.003 0.000 0.261 292 E C 0.725 177.312 176.600 -0.020 0.000 0.987 292 E CA 0.146 56.559 56.400 0.022 0.000 0.926 292 E CB 0.318 30.022 29.700 0.005 0.000 0.934 292 E HN 0.480 nan 8.360 nan 0.000 0.452 293 R N 0.000 120.500 120.500 -0.001 0.000 2.786 293 R HA 0.000 4.342 4.340 0.003 0.000 0.208 293 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 293 R CB 0.000 30.302 30.300 0.003 0.000 0.687 293 R HN 0.000 nan 8.270 nan 0.000 0.535