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 3juy_1_F DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScQASGYRFS HFTVHWVRQA PGQRFEWMGW DATA SEQUENCE INPYNGNKEF SAKFQDRVTF TADTSANTAY MELRSLRSAD TAVYYcARVG DATA SEQUENCE EWGWDDSPYD NYYMDVWGKG TTVIVSSXXX XXXXXXXXXX XXEIVLTQAP DATA SEQUENCE GTLSLSPGER ATFScRSSHS IRSRRVAWYQ HKPGQAPRLV IHGVSNRASG DATA SEQUENCE ISDRFSGSGS GTDFTLTITR VEPEDFALYY cQVYGASSYT FGQGTKLER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.024 176.000 0.040 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 1 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 2 V N 1.333 121.265 119.914 0.030 0.000 2.539 2 V HA 0.719 4.881 4.120 0.070 0.000 0.292 2 V C -0.068 176.059 176.094 0.054 0.000 1.045 2 V CA -0.316 62.020 62.300 0.060 0.000 0.945 2 V CB 1.293 33.085 31.823 -0.052 0.000 0.993 2 V HN 0.739 nan 8.190 nan 0.000 0.464 3 Q N 2.975 122.831 119.800 0.093 0.000 2.482 3 Q HA 0.656 5.038 4.340 0.070 0.000 0.286 3 Q C -2.217 173.826 176.000 0.072 0.000 1.007 3 Q CA -0.773 55.069 55.803 0.064 0.000 0.801 3 Q CB 2.612 31.374 28.738 0.040 0.000 1.455 3 Q HN 0.705 nan 8.270 nan 0.000 0.398 4 L N 2.598 123.850 121.223 0.048 0.000 2.415 4 L HA 0.515 4.897 4.340 0.070 0.000 0.268 4 L C -1.032 175.848 176.870 0.017 0.000 0.984 4 L CA -0.814 54.041 54.840 0.025 0.000 0.853 4 L CB 1.957 44.018 42.059 0.003 0.000 1.215 4 L HN 0.362 nan 8.230 nan 0.000 0.419 5 V N 3.422 123.335 119.914 -0.002 0.000 2.407 5 V HA 0.359 4.521 4.120 0.070 0.000 0.278 5 V C 0.035 176.132 176.094 0.004 0.000 1.037 5 V CA -0.499 61.804 62.300 0.006 0.000 0.900 5 V CB 1.601 33.421 31.823 -0.005 0.000 0.983 5 V HN 0.707 nan 8.190 nan 0.000 0.459 6 Q N 2.266 122.082 119.800 0.027 0.000 2.248 6 Q HA 0.543 4.925 4.340 0.070 0.000 0.263 6 Q C 0.162 176.190 176.000 0.046 0.000 1.007 6 Q CA -0.653 55.178 55.803 0.046 0.000 0.877 6 Q CB 1.949 30.729 28.738 0.071 0.000 1.315 6 Q HN 0.839 nan 8.270 nan 0.000 0.454 7 S N -0.027 115.709 115.700 0.061 0.000 2.617 7 S HA 0.401 4.913 4.470 0.070 0.000 0.255 7 S C 0.498 175.125 174.600 0.045 0.000 1.318 7 S CA -0.400 57.830 58.200 0.051 0.000 0.978 7 S CB 0.367 63.604 63.200 0.061 0.000 0.961 7 S HN 0.706 nan 8.310 nan 0.000 0.582 8 G N -0.800 108.021 108.800 0.034 0.000 2.522 8 G HA2 0.582 4.584 3.960 0.070 0.000 0.304 8 G HA3 0.582 4.584 3.960 0.070 0.000 0.304 8 G C 0.032 174.948 174.900 0.027 0.000 1.210 8 G CA -0.732 44.385 45.100 0.029 0.000 0.960 8 G HN 1.200 nan 8.290 nan 0.000 0.497 9 A N -0.128 122.707 122.820 0.026 0.000 2.565 9 A HA 0.404 4.766 4.320 0.070 0.000 0.237 9 A C 0.358 177.953 177.584 0.018 0.000 1.053 9 A CA 0.547 52.600 52.037 0.025 0.000 0.755 9 A CB 0.008 19.023 19.000 0.024 0.000 0.980 9 A HN 0.598 nan 8.150 nan 0.000 0.506 10 E N 0.940 121.150 120.200 0.017 0.000 2.293 10 E HA 0.511 4.903 4.350 0.070 0.000 0.270 10 E C -1.554 175.052 176.600 0.009 0.000 0.879 10 E CA -0.827 55.576 56.400 0.006 0.000 0.756 10 E CB 2.280 31.974 29.700 -0.010 0.000 1.208 10 E HN 0.350 nan 8.360 nan 0.000 0.428 11 V N 3.080 122.998 119.914 0.005 0.000 2.448 11 V HA 0.367 4.529 4.120 0.070 0.000 0.295 11 V C -0.211 175.883 176.094 -0.000 0.000 1.025 11 V CA -0.701 61.603 62.300 0.007 0.000 0.859 11 V CB 1.452 33.281 31.823 0.008 0.000 0.988 11 V HN 0.461 nan 8.190 nan 0.000 0.431 12 K N 3.255 123.655 120.400 -0.000 0.000 2.385 12 K HA 0.564 4.926 4.320 0.070 0.000 0.248 12 K C -0.702 175.896 176.600 -0.004 0.000 0.955 12 K CA -0.916 55.366 56.287 -0.008 0.000 0.816 12 K CB 2.786 35.275 32.500 -0.018 0.000 1.250 12 K HN 0.480 nan 8.250 nan 0.000 0.434 13 K N 2.189 122.584 120.400 -0.009 0.000 2.249 13 K HA 0.257 4.619 4.320 0.070 0.000 0.280 13 K C -2.350 174.246 176.600 -0.007 0.000 1.033 13 K CA -1.773 54.510 56.287 -0.006 0.000 0.946 13 K CB 0.604 33.099 32.500 -0.009 0.000 1.005 13 K HN 0.173 nan 8.250 nan 0.000 0.469 14 P HA -0.080 nan 4.420 nan 0.000 0.260 14 P C 0.455 177.749 177.300 -0.009 0.000 1.185 14 P CA 0.887 63.986 63.100 -0.003 0.000 0.763 14 P CB 0.444 32.144 31.700 -0.000 0.000 0.776 15 G N 1.921 110.714 108.800 -0.013 0.000 2.284 15 G HA2 -0.123 3.879 3.960 0.070 0.000 0.216 15 G HA3 -0.123 3.879 3.960 0.070 0.000 0.216 15 G C 0.476 175.361 174.900 -0.026 0.000 1.009 15 G CA 0.009 45.097 45.100 -0.019 0.000 0.625 15 G HN 0.824 nan 8.290 nan 0.000 0.501 16 A N 0.228 123.032 122.820 -0.027 0.000 2.267 16 A HA 0.815 5.177 4.320 0.070 0.000 0.271 16 A C 0.743 178.299 177.584 -0.048 0.000 1.131 16 A CA 1.014 53.030 52.037 -0.036 0.000 0.818 16 A CB 0.519 19.500 19.000 -0.032 0.000 1.118 16 A HN 1.062 nan 8.150 nan 0.000 0.501 17 S N -1.753 113.911 115.700 -0.059 0.000 2.638 17 S HA 0.579 5.091 4.470 0.070 0.000 0.298 17 S C -0.771 173.774 174.600 -0.091 0.000 1.111 17 S CA -0.487 57.664 58.200 -0.081 0.000 1.027 17 S CB 1.602 64.750 63.200 -0.087 0.000 1.064 17 S HN 1.091 nan 8.310 nan 0.000 0.525 18 V N 2.350 122.188 119.914 -0.127 0.000 2.638 18 V HA 0.610 4.772 4.120 0.070 0.000 0.306 18 V C -1.023 174.966 176.094 -0.174 0.000 1.052 18 V CA -0.690 61.524 62.300 -0.144 0.000 0.885 18 V CB 1.606 33.318 31.823 -0.185 0.000 0.999 18 V HN 0.841 nan 8.190 nan 0.000 0.424 19 K N 5.618 125.943 120.400 -0.126 0.000 2.307 19 K HA 0.717 5.079 4.320 0.070 0.000 0.263 19 K C -1.759 174.807 176.600 -0.057 0.000 0.973 19 K CA -0.551 55.671 56.287 -0.109 0.000 0.846 19 K CB 1.940 34.400 32.500 -0.067 0.000 1.100 19 K HN 0.550 nan 8.250 nan 0.000 0.438 20 V N 3.971 123.833 119.914 -0.086 0.000 2.370 20 V HA 0.215 4.377 4.120 0.070 0.000 0.283 20 V C 0.142 176.327 176.094 0.152 0.000 1.023 20 V CA -0.597 61.710 62.300 0.012 0.000 0.857 20 V CB 1.253 33.069 31.823 -0.011 0.000 0.985 20 V HN 0.961 nan 8.190 nan 0.000 0.443 21 S N 3.912 119.715 115.700 0.172 0.000 2.693 21 S HA 0.565 5.077 4.470 0.070 0.000 0.276 21 S C -0.246 174.432 174.600 0.129 0.000 1.192 21 S CA -0.510 57.736 58.200 0.078 0.000 0.994 21 S CB 1.653 64.863 63.200 0.016 0.000 1.012 21 S HN 1.118 nan 8.310 nan 0.000 0.550 22 c N 2.629 121.222 118.600 -0.012 0.000 3.277 22 c HA 0.399 5.011 4.570 0.070 0.000 0.352 22 c C -0.680 173.342 174.090 -0.113 0.000 0.998 22 c CA -0.347 55.971 56.329 -0.018 0.000 1.303 22 c CB -0.460 42.020 42.510 -0.050 0.000 1.698 22 c HN 1.017 nan 8.230 nan 0.000 0.574 23 Q N 3.326 123.049 119.800 -0.129 0.000 2.288 23 Q HA 0.607 4.989 4.340 0.070 0.000 0.258 23 Q C 0.337 176.250 176.000 -0.145 0.000 0.957 23 Q CA 0.133 55.823 55.803 -0.188 0.000 0.919 23 Q CB 1.461 30.104 28.738 -0.158 0.000 1.185 23 Q HN 0.938 nan 8.270 nan 0.000 0.408 24 A N 3.091 125.785 122.820 -0.210 0.000 2.286 24 A HA 0.673 5.035 4.320 0.070 0.000 0.286 24 A C -0.684 176.766 177.584 -0.224 0.000 1.097 24 A CA -0.097 51.855 52.037 -0.142 0.000 0.821 24 A CB 0.935 19.889 19.000 -0.078 0.000 1.076 24 A HN 0.824 nan 8.150 nan 0.000 0.490 25 S N -0.881 114.713 115.700 -0.176 0.000 2.537 25 S HA 0.651 5.163 4.470 0.070 0.000 0.271 25 S C 0.149 174.701 174.600 -0.079 0.000 1.148 25 S CA 0.186 58.289 58.200 -0.161 0.000 0.868 25 S CB 1.057 64.207 63.200 -0.083 0.000 1.115 25 S HN 2.646 nan 8.310 nan 0.000 0.461 26 G N 0.422 109.178 108.800 -0.073 0.000 2.144 26 G HA2 -0.031 3.971 3.960 0.070 0.000 0.218 26 G HA3 -0.031 3.971 3.960 0.070 0.000 0.218 26 G C -0.331 174.653 174.900 0.141 0.000 0.988 26 G CA 0.766 45.891 45.100 0.041 0.000 0.659 26 G HN 2.226 nan 8.290 nan 0.000 0.522 27 Y N -2.976 117.312 120.300 -0.021 0.000 2.741 27 Y HA 0.739 5.330 4.550 0.070 0.000 0.339 27 Y C -0.381 175.551 175.900 0.053 0.000 1.226 27 Y CA -1.717 56.380 58.100 -0.006 0.000 1.072 27 Y CB 0.610 39.007 38.460 -0.104 0.000 1.331 27 Y HN 0.132 nan 8.280 nan 0.000 0.453 28 R N 2.161 122.786 120.500 0.207 0.000 2.288 28 R HA 0.158 4.540 4.340 0.070 0.000 0.330 28 R C 0.288 176.734 176.300 0.244 0.000 1.069 28 R CA -0.207 55.943 56.100 0.082 0.000 0.941 28 R CB 0.022 30.250 30.300 -0.120 0.000 0.998 28 R HN 0.856 nan 8.270 nan 0.000 0.452 29 F N 3.170 123.065 119.950 -0.093 0.000 2.161 29 F HA -0.259 4.302 4.527 0.056 0.000 0.300 29 F C 2.151 178.091 175.800 0.233 0.000 1.089 29 F CA 2.294 60.282 58.000 -0.020 0.000 1.282 29 F CB 0.007 38.933 39.000 -0.123 0.000 1.010 29 F HN 0.566 nan 8.300 nan 0.000 0.485 30 S N -1.641 114.142 115.700 0.137 0.000 2.453 30 S HA -0.171 4.341 4.470 0.070 0.000 0.231 30 S C 1.557 176.281 174.600 0.207 0.000 1.005 30 S CA 0.999 59.269 58.200 0.117 0.000 0.949 30 S CB -0.910 62.474 63.200 0.307 0.000 0.774 30 S HN 0.500 nan 8.310 nan 0.000 0.510 31 H N 0.262 119.342 119.070 0.017 0.000 2.556 31 H HA 0.434 5.017 4.556 0.047 0.000 0.268 31 H C -0.827 174.244 175.328 -0.429 0.000 0.996 31 H CA -0.535 55.385 56.048 -0.213 0.000 1.157 31 H CB -0.273 29.356 29.762 -0.222 0.000 1.355 31 H HN 0.442 nan 8.280 nan 0.000 0.597 32 F N -0.286 119.622 119.950 -0.070 0.000 2.536 32 F HA 0.237 4.803 4.527 0.066 0.000 0.322 32 F C 0.450 176.059 175.800 -0.318 0.000 1.144 32 F CA -0.940 56.935 58.000 -0.208 0.000 0.924 32 F CB 1.439 40.309 39.000 -0.217 0.000 1.181 32 F HN -0.283 nan 8.300 nan 0.000 0.438 33 T N 3.032 117.419 114.554 -0.278 0.000 2.946 33 T HA 0.284 4.676 4.350 0.070 0.000 0.311 33 T C -0.205 174.242 174.700 -0.420 0.000 1.063 33 T CA -0.016 61.829 62.100 -0.426 0.000 1.139 33 T CB 0.561 68.924 68.868 -0.842 0.000 0.994 33 T HN 0.250 nan 8.240 nan 0.000 0.547 34 V N 4.933 124.637 119.914 -0.350 0.000 2.409 34 V HA 0.275 4.437 4.120 0.070 0.000 0.291 34 V C 0.178 176.020 176.094 -0.420 0.000 1.020 34 V CA -0.923 61.161 62.300 -0.360 0.000 0.848 34 V CB 1.163 32.837 31.823 -0.248 0.000 0.990 34 V HN 0.837 nan 8.190 nan 0.000 0.430 35 H N 2.482 121.307 119.070 -0.408 0.000 2.505 35 H HA 0.318 4.917 4.556 0.072 0.000 0.351 35 H C -1.246 173.763 175.328 -0.531 0.000 1.151 35 H CA -0.071 55.796 56.048 -0.301 0.000 1.339 35 H CB 1.439 31.023 29.762 -0.295 0.000 1.483 35 H HN 0.606 nan 8.280 nan 0.000 0.558 36 W N 1.234 122.438 121.300 -0.160 0.000 2.656 36 W HA 0.467 5.168 4.660 0.067 0.000 0.327 36 W C -0.899 175.545 176.519 -0.125 0.000 1.041 36 W CA -0.412 56.857 57.345 -0.126 0.000 1.229 36 W CB 1.495 30.912 29.460 -0.071 0.000 1.397 36 W HN 0.139 nan 8.180 nan 0.000 0.479 37 V N 3.857 123.872 119.914 0.169 0.000 2.841 37 V HA 0.621 4.783 4.120 0.070 0.000 0.310 37 V C -0.312 175.894 176.094 0.186 0.000 1.090 37 V CA -1.285 61.082 62.300 0.113 0.000 0.930 37 V CB 2.137 33.947 31.823 -0.022 0.000 1.014 37 V HN 0.603 nan 8.190 nan 0.000 0.425 38 R N 2.802 123.331 120.500 0.048 0.000 2.912 38 R HA 0.839 5.221 4.340 0.070 0.000 0.262 38 R C -1.110 175.159 176.300 -0.051 0.000 1.057 38 R CA -0.936 55.078 56.100 -0.144 0.000 0.981 38 R CB 2.248 32.144 30.300 -0.673 0.000 1.201 38 R HN 0.606 nan 8.270 nan 0.000 0.484 39 Q N 1.298 121.007 119.800 -0.152 0.000 2.589 39 Q HA 0.395 4.777 4.340 0.070 0.000 0.245 39 Q C -1.297 174.601 176.000 -0.172 0.000 0.931 39 Q CA -0.476 55.194 55.803 -0.221 0.000 0.730 39 Q CB 1.994 30.485 28.738 -0.412 0.000 1.315 39 Q HN 0.848 nan 8.270 nan 0.000 0.469 40 A N 4.231 126.977 122.820 -0.124 0.000 2.507 40 A HA 0.388 4.750 4.320 0.070 0.000 0.235 40 A C -2.293 175.254 177.584 -0.061 0.000 1.070 40 A CA -0.728 51.270 52.037 -0.065 0.000 0.768 40 A CB -0.196 18.793 19.000 -0.018 0.000 1.011 40 A HN 0.517 nan 8.150 nan 0.000 0.502 41 P HA 0.323 nan 4.420 nan 0.000 0.271 41 P C 0.669 177.962 177.300 -0.012 0.000 1.226 41 P CA 1.671 64.760 63.100 -0.019 0.000 0.765 41 P CB 0.687 32.386 31.700 -0.001 0.000 0.835 42 G N 1.407 110.200 108.800 -0.011 0.000 2.225 42 G HA2 -0.180 3.822 3.960 0.070 0.000 0.264 42 G HA3 -0.180 3.822 3.960 0.070 0.000 0.264 42 G C -0.253 174.649 174.900 0.004 0.000 1.060 42 G CA -0.371 44.732 45.100 0.005 0.000 0.833 42 G HN 0.515 nan 8.290 nan 0.000 0.498 43 Q N -1.245 118.539 119.800 -0.027 0.000 2.456 43 Q HA 0.450 4.832 4.340 0.070 0.000 0.284 43 Q C 0.331 176.287 176.000 -0.073 0.000 1.061 43 Q CA -0.952 54.835 55.803 -0.027 0.000 0.799 43 Q CB 1.443 30.163 28.738 -0.031 0.000 1.445 43 Q HN 0.456 nan 8.270 nan 0.000 0.411 44 R N 0.159 120.651 120.500 -0.013 0.000 2.694 44 R HA 0.266 4.648 4.340 0.070 0.000 0.268 44 R C -0.039 176.161 176.300 -0.167 0.000 1.061 44 R CA -0.102 55.989 56.100 -0.015 0.000 1.133 44 R CB 0.308 30.686 30.300 0.130 0.000 1.020 44 R HN 0.379 nan 8.270 nan 0.000 0.475 45 F N 1.094 120.840 119.950 -0.339 0.000 2.595 45 F HA -0.072 4.498 4.527 0.071 0.000 0.359 45 F C 1.018 176.603 175.800 -0.359 0.000 1.147 45 F CA 0.950 58.575 58.000 -0.624 0.000 1.341 45 F CB 0.427 38.478 39.000 -1.582 0.000 1.104 45 F HN 0.420 nan 8.300 nan 0.000 0.603 46 E N 3.385 123.606 120.200 0.035 0.000 2.265 46 E HA 0.125 4.517 4.350 0.070 0.000 0.262 46 E C -1.683 175.097 176.600 0.301 0.000 0.889 46 E CA -0.837 55.704 56.400 0.235 0.000 0.789 46 E CB 0.746 30.591 29.700 0.241 0.000 1.221 46 E HN 0.572 nan 8.360 nan 0.000 0.414 47 W N 6.824 128.288 121.300 0.274 0.000 2.266 47 W HA 0.167 4.868 4.660 0.068 0.000 0.317 47 W C 0.151 176.814 176.519 0.241 0.000 1.310 47 W CA 0.033 57.518 57.345 0.233 0.000 1.207 47 W CB 0.705 30.342 29.460 0.294 0.000 1.199 47 W HN 0.699 nan 8.180 nan 0.000 0.544 48 M N 4.687 123.923 119.600 -0.606 0.000 2.552 48 M HA 0.337 4.859 4.480 0.070 0.000 0.264 48 M C 0.981 176.714 176.300 -0.944 0.000 1.159 48 M CA 1.074 55.994 55.300 -0.634 0.000 1.176 48 M CB 0.061 32.384 32.600 -0.462 0.000 1.327 48 M HN 0.606 nan 8.290 nan 0.000 0.481 49 G N -0.058 107.783 108.800 -1.599 0.000 2.356 49 G HA2 0.177 4.179 3.960 0.070 0.000 0.300 49 G HA3 0.177 4.179 3.960 0.070 0.000 0.300 49 G C -2.397 172.165 174.900 -0.564 0.000 1.331 49 G CA -0.910 43.454 45.100 -1.226 0.000 0.905 49 G HN 0.402 nan 8.290 nan 0.000 0.587 50 W N -0.962 120.107 121.300 -0.385 0.000 2.992 50 W HA 0.845 5.547 4.660 0.069 0.000 0.342 50 W C -1.400 174.828 176.519 -0.486 0.000 1.176 50 W CA -1.578 55.490 57.345 -0.461 0.000 1.118 50 W CB 1.708 30.928 29.460 -0.400 0.000 1.457 50 W HN 0.818 nan 8.180 nan 0.000 0.573 51 I N 2.606 123.235 120.570 0.098 0.000 2.534 51 I HA 0.285 4.497 4.170 0.070 0.000 0.288 51 I C -1.317 174.900 176.117 0.167 0.000 1.077 51 I CA -0.575 60.816 61.300 0.153 0.000 1.051 51 I CB 1.896 39.937 38.000 0.067 0.000 1.234 51 I HN 0.423 nan 8.210 nan 0.000 0.425 52 N N 9.187 128.037 118.700 0.250 0.000 2.500 52 N HA 0.403 5.185 4.740 0.070 0.000 0.236 52 N C -2.104 173.451 175.510 0.075 0.000 1.022 52 N CA -2.505 50.607 53.050 0.104 0.000 0.935 52 N CB 1.434 40.022 38.487 0.167 0.000 1.147 52 N HN 0.357 nan 8.380 nan 0.000 0.512 53 P HA -0.086 nan 4.420 nan 0.000 0.223 53 P C 0.995 178.321 177.300 0.044 0.000 1.151 53 P CA 0.675 63.767 63.100 -0.013 0.000 0.787 53 P CB 0.081 31.625 31.700 -0.260 0.000 0.788 54 Y N 3.140 123.403 120.300 -0.062 0.000 2.070 54 Y HA -0.204 4.367 4.550 0.035 0.000 0.279 54 Y C 1.598 177.492 175.900 -0.010 0.000 1.134 54 Y CA 2.376 60.450 58.100 -0.044 0.000 1.113 54 Y CB -0.787 37.604 38.460 -0.114 0.000 0.981 54 Y HN 0.014 nan 8.280 nan 0.000 0.487 55 N N -1.054 117.611 118.700 -0.058 0.000 2.187 55 N HA 0.204 4.986 4.740 0.070 0.000 0.212 55 N C 1.218 176.726 175.510 -0.003 0.000 1.152 55 N CA 0.667 53.647 53.050 -0.118 0.000 0.872 55 N CB 0.391 38.878 38.487 0.000 0.000 1.025 55 N HN 0.491 nan 8.380 nan 0.000 0.514 56 G N -0.071 108.758 108.800 0.048 0.000 2.179 56 G HA2 -0.322 3.680 3.960 0.070 0.000 0.260 56 G HA3 -0.322 3.680 3.960 0.070 0.000 0.260 56 G C -0.296 174.686 174.900 0.136 0.000 0.977 56 G CA -0.032 45.120 45.100 0.087 0.000 0.641 56 G HN 0.462 nan 8.290 nan 0.000 0.533 57 N N 1.133 119.945 118.700 0.186 0.000 2.407 57 N HA 0.409 5.191 4.740 0.070 0.000 0.250 57 N C 0.265 175.932 175.510 0.261 0.000 1.236 57 N CA 0.729 53.934 53.050 0.258 0.000 0.879 57 N CB 0.482 39.215 38.487 0.409 0.000 1.088 57 N HN 0.558 nan 8.380 nan 0.000 0.450 58 K N 1.077 121.502 120.400 0.042 0.000 2.464 58 K HA 0.345 4.707 4.320 0.070 0.000 0.253 58 K C -0.997 175.230 176.600 -0.623 0.000 0.933 58 K CA -0.714 55.416 56.287 -0.261 0.000 0.801 58 K CB 2.069 34.470 32.500 -0.165 0.000 1.271 58 K HN 0.300 nan 8.250 nan 0.000 0.430 59 E N 2.137 121.656 120.200 -1.135 0.000 2.199 59 E HA 0.387 4.779 4.350 0.070 0.000 0.265 59 E C -1.717 174.535 176.600 -0.579 0.000 0.882 59 E CA -0.573 55.299 56.400 -0.880 0.000 0.759 59 E CB 0.736 29.554 29.700 -1.469 0.000 1.148 59 E HN 0.300 nan 8.360 nan 0.000 0.412 60 F N 2.032 121.927 119.950 -0.091 0.000 2.443 60 F HA 0.383 4.953 4.527 0.071 0.000 0.335 60 F C 0.910 176.706 175.800 -0.006 0.000 1.104 60 F CA -0.746 57.228 58.000 -0.043 0.000 1.013 60 F CB 1.914 40.923 39.000 0.015 0.000 1.136 60 F HN 0.318 nan 8.300 nan 0.000 0.470 61 S N 1.961 117.673 115.700 0.021 0.000 2.579 61 S HA 0.345 4.857 4.470 0.070 0.000 0.275 61 S C 1.153 175.919 174.600 0.277 0.000 1.345 61 S CA -0.017 58.329 58.200 0.245 0.000 1.031 61 S CB 1.048 64.395 63.200 0.246 0.000 0.892 61 S HN 0.809 nan 8.310 nan 0.000 0.529 62 A N 4.022 126.985 122.820 0.239 0.000 1.969 62 A HA -0.019 4.343 4.320 0.070 0.000 0.218 62 A C 2.068 179.675 177.584 0.039 0.000 1.169 62 A CA 1.589 53.702 52.037 0.127 0.000 0.635 62 A CB -0.633 18.432 19.000 0.108 0.000 0.810 62 A HN 0.946 nan 8.150 nan 0.000 0.445 63 K N -1.772 118.631 120.400 0.004 0.000 2.280 63 K HA -0.074 4.288 4.320 0.070 0.000 0.202 63 K C 0.684 177.005 176.600 -0.466 0.000 1.047 63 K CA 1.372 57.503 56.287 -0.260 0.000 0.942 63 K CB -0.176 32.097 32.500 -0.378 0.000 0.739 63 K HN 0.495 nan 8.250 nan 0.000 0.457 64 F N -0.339 119.632 119.950 0.034 0.000 2.746 64 F HA 0.127 4.697 4.527 0.071 0.000 0.313 64 F C 2.203 177.972 175.800 -0.052 0.000 1.095 64 F CA -0.495 57.508 58.000 0.006 0.000 1.224 64 F CB 0.125 39.145 39.000 0.033 0.000 1.060 64 F HN -0.039 nan 8.300 nan 0.000 0.584 65 Q N 1.505 121.346 119.800 0.068 0.000 2.047 65 Q HA -0.314 4.068 4.340 0.070 0.000 0.211 65 Q C 1.294 177.111 176.000 -0.305 0.000 1.005 65 Q CA 2.551 58.222 55.803 -0.219 0.000 0.866 65 Q CB -0.501 28.120 28.738 -0.194 0.000 0.938 65 Q HN 0.337 nan 8.270 nan 0.000 0.414 66 D N -0.775 119.517 120.400 -0.179 0.000 2.221 66 D HA -0.109 4.573 4.640 0.070 0.000 0.204 66 D C 1.482 177.691 176.300 -0.153 0.000 0.982 66 D CA 1.053 54.954 54.000 -0.166 0.000 0.857 66 D CB 0.088 40.821 40.800 -0.112 0.000 0.934 66 D HN 0.208 nan 8.370 nan 0.000 0.475 67 R N -1.193 119.241 120.500 -0.110 0.000 2.437 67 R HA 0.283 4.665 4.340 0.070 0.000 0.257 67 R C -0.617 175.621 176.300 -0.103 0.000 0.927 67 R CA -0.096 55.958 56.100 -0.076 0.000 1.078 67 R CB 1.765 32.058 30.300 -0.012 0.000 1.161 67 R HN -0.056 nan 8.270 nan 0.000 0.529 68 V N 0.054 119.877 119.914 -0.152 0.000 2.735 68 V HA 0.370 4.532 4.120 0.070 0.000 0.310 68 V C -0.549 175.347 176.094 -0.329 0.000 1.061 68 V CA -0.538 61.603 62.300 -0.265 0.000 0.913 68 V CB 2.254 33.900 31.823 -0.295 0.000 1.005 68 V HN -0.052 nan 8.190 nan 0.000 0.428 69 T N 4.798 119.097 114.554 -0.426 0.000 2.886 69 T HA 0.717 5.109 4.350 0.070 0.000 0.292 69 T C -1.319 173.107 174.700 -0.457 0.000 1.012 69 T CA -0.227 61.679 62.100 -0.323 0.000 0.982 69 T CB 0.709 69.489 68.868 -0.147 0.000 1.018 69 T HN 0.297 nan 8.240 nan 0.000 0.451 70 F N 2.737 122.703 119.950 0.027 0.000 2.469 70 F HA 0.644 5.212 4.527 0.070 0.000 0.332 70 F C 0.935 176.777 175.800 0.069 0.000 1.103 70 F CA -0.742 57.239 58.000 -0.032 0.000 0.979 70 F CB 2.417 41.373 39.000 -0.075 0.000 1.137 70 F HN 0.585 nan 8.300 nan 0.000 0.463 71 T N -0.149 114.605 114.554 0.334 0.000 2.900 71 T HA 0.858 5.250 4.350 0.070 0.000 0.303 71 T C -1.155 173.796 174.700 0.420 0.000 1.142 71 T CA -1.016 61.266 62.100 0.303 0.000 1.007 71 T CB 1.863 70.846 68.868 0.191 0.000 1.156 71 T HN 0.837 nan 8.240 nan 0.000 0.490 72 A N 1.494 124.536 122.820 0.369 0.000 2.343 72 A HA 0.639 5.001 4.320 0.070 0.000 0.308 72 A C -0.742 177.069 177.584 0.379 0.000 1.092 72 A CA -0.715 51.582 52.037 0.433 0.000 0.751 72 A CB 1.195 20.444 19.000 0.414 0.000 1.203 72 A HN 0.894 nan 8.150 nan 0.000 0.452 73 D N 3.056 123.684 120.400 0.378 0.000 2.456 73 D HA 0.196 4.878 4.640 0.070 0.000 0.219 73 D C 0.708 177.118 176.300 0.183 0.000 1.126 73 D CA 0.067 54.222 54.000 0.257 0.000 0.890 73 D CB 0.989 41.961 40.800 0.287 0.000 1.025 73 D HN 0.473 nan 8.370 nan 0.000 0.511 74 T N 1.061 115.762 114.554 0.245 0.000 2.867 74 T HA -0.171 4.221 4.350 0.070 0.000 0.268 74 T C 2.040 176.815 174.700 0.125 0.000 1.057 74 T CA 1.435 63.717 62.100 0.303 0.000 1.136 74 T CB 0.008 69.047 68.868 0.284 0.000 0.874 74 T HN 0.495 nan 8.240 nan 0.000 0.466 75 S N 1.758 117.502 115.700 0.073 0.000 2.419 75 S HA 0.080 4.592 4.470 0.070 0.000 0.233 75 S C 1.920 176.499 174.600 -0.034 0.000 1.016 75 S CA 0.753 58.968 58.200 0.026 0.000 0.974 75 S CB -0.336 62.881 63.200 0.029 0.000 0.786 75 S HN 0.500 nan 8.310 nan 0.000 0.492 76 A N 0.564 123.340 122.820 -0.073 0.000 2.465 76 A HA 0.479 4.841 4.320 0.070 0.000 0.255 76 A C 0.462 177.851 177.584 -0.325 0.000 1.274 76 A CA -0.266 51.691 52.037 -0.134 0.000 0.920 76 A CB -0.584 18.383 19.000 -0.054 0.000 1.033 76 A HN 0.445 nan 8.150 nan 0.000 0.516 77 N N 0.321 118.695 118.700 -0.542 0.000 2.707 77 N HA -0.128 4.654 4.740 0.070 0.000 0.253 77 N C -0.619 174.133 175.510 -1.262 0.000 0.998 77 N CA 1.715 54.062 53.050 -1.172 0.000 0.751 77 N CB -1.300 36.808 38.487 -0.633 0.000 0.920 77 N HN 0.407 nan 8.380 nan 0.000 0.539 78 T N -0.625 113.295 114.554 -1.057 0.000 2.916 78 T HA 0.791 5.183 4.350 0.070 0.000 0.298 78 T C -0.306 174.219 174.700 -0.291 0.000 1.031 78 T CA -0.233 61.507 62.100 -0.599 0.000 0.993 78 T CB 1.937 70.504 68.868 -0.501 0.000 1.045 78 T HN 0.302 nan 8.240 nan 0.000 0.454 79 A N 2.729 125.486 122.820 -0.105 0.000 2.337 79 A HA 0.875 5.237 4.320 0.070 0.000 0.329 79 A C -1.652 175.984 177.584 0.087 0.000 1.146 79 A CA -0.618 51.551 52.037 0.220 0.000 0.800 79 A CB 0.742 20.001 19.000 0.431 0.000 1.220 79 A HN 0.804 nan 8.150 nan 0.000 0.472 80 Y N 1.060 121.587 120.300 0.378 0.000 2.462 80 Y HA 0.670 5.261 4.550 0.067 0.000 0.346 80 Y C 0.053 175.898 175.900 -0.092 0.000 0.976 80 Y CA -0.867 57.328 58.100 0.159 0.000 1.044 80 Y CB 2.291 40.787 38.460 0.060 0.000 1.230 80 Y HN 0.604 nan 8.280 nan 0.000 0.455 81 M N 3.326 122.704 119.600 -0.369 0.000 2.263 81 M HA 0.398 4.920 4.480 0.070 0.000 0.295 81 M C -1.822 174.201 176.300 -0.463 0.000 1.028 81 M CA -0.388 54.494 55.300 -0.697 0.000 0.921 81 M CB 1.941 33.487 32.600 -1.757 0.000 1.601 81 M HN 0.954 nan 8.290 nan 0.000 0.440 82 E N 4.170 124.140 120.200 -0.383 0.000 2.199 82 E HA 0.572 4.964 4.350 0.070 0.000 0.265 82 E C -2.096 174.325 176.600 -0.298 0.000 0.882 82 E CA -0.723 55.504 56.400 -0.289 0.000 0.759 82 E CB 2.177 31.758 29.700 -0.198 0.000 1.148 82 E HN 0.673 nan 8.360 nan 0.000 0.412 83 L N 4.751 125.816 121.223 -0.262 0.000 2.329 83 L HA 0.558 4.940 4.340 0.070 0.000 0.279 83 L C -0.729 176.060 176.870 -0.136 0.000 1.014 83 L CA -0.337 54.387 54.840 -0.193 0.000 0.814 83 L CB 1.227 43.169 42.059 -0.195 0.000 1.257 83 L HN 0.634 nan 8.230 nan 0.000 0.424 84 R N 1.776 122.218 120.500 -0.098 0.000 2.856 84 R HA 0.754 5.136 4.340 0.070 0.000 0.258 84 R C -0.296 175.974 176.300 -0.050 0.000 1.066 84 R CA -0.170 55.883 56.100 -0.078 0.000 1.045 84 R CB 1.139 31.389 30.300 -0.082 0.000 1.178 84 R HN 0.588 nan 8.270 nan 0.000 0.499 85 S N -0.117 115.557 115.700 -0.044 0.000 3.631 85 S HA -0.131 4.381 4.470 0.070 0.000 0.366 85 S C 0.155 174.745 174.600 -0.015 0.000 0.993 85 S CA 0.423 58.605 58.200 -0.030 0.000 1.167 85 S CB -1.825 61.356 63.200 -0.032 0.000 0.909 85 S HN 0.480 nan 8.310 nan 0.000 0.478 86 L N 1.439 122.653 121.223 -0.014 0.000 2.514 86 L HA 0.182 4.564 4.340 0.070 0.000 0.280 86 L C 1.191 178.068 176.870 0.012 0.000 1.223 86 L CA 0.611 55.455 54.840 0.006 0.000 0.864 86 L CB 0.167 42.225 42.059 -0.003 0.000 1.118 86 L HN 0.525 nan 8.230 nan 0.000 0.494 87 R N 0.919 121.436 120.500 0.028 0.000 2.905 87 R HA 0.500 4.882 4.340 0.070 0.000 0.260 87 R C 0.509 176.831 176.300 0.037 0.000 1.086 87 R CA -0.840 55.274 56.100 0.023 0.000 0.978 87 R CB 1.006 31.315 30.300 0.015 0.000 1.215 87 R HN 0.372 nan 8.270 nan 0.000 0.480 88 S N 0.433 116.150 115.700 0.029 0.000 2.372 88 S HA -0.253 4.259 4.470 0.070 0.000 0.227 88 S C 1.778 176.407 174.600 0.048 0.000 1.044 88 S CA 2.229 60.449 58.200 0.034 0.000 1.050 88 S CB -0.522 62.693 63.200 0.025 0.000 0.901 88 S HN 0.699 nan 8.310 nan 0.000 0.447 89 A N 0.924 123.773 122.820 0.048 0.000 2.239 89 A HA -0.031 4.331 4.320 0.070 0.000 0.209 89 A C 1.140 178.782 177.584 0.097 0.000 1.171 89 A CA 0.809 52.881 52.037 0.058 0.000 0.768 89 A CB -0.240 18.787 19.000 0.044 0.000 0.790 89 A HN 0.345 nan 8.150 nan 0.000 0.478 90 D N -0.316 120.155 120.400 0.119 0.000 2.340 90 D HA 0.015 4.697 4.640 0.070 0.000 0.220 90 D C -0.011 176.420 176.300 0.220 0.000 1.039 90 D CA 0.494 54.615 54.000 0.200 0.000 0.866 90 D CB -0.040 40.870 40.800 0.183 0.000 0.913 90 D HN 0.158 nan 8.370 nan 0.000 0.523 91 T N 1.578 116.213 114.554 0.134 0.000 2.751 91 T HA 0.447 4.839 4.350 0.070 0.000 0.290 91 T C 0.173 174.927 174.700 0.089 0.000 0.919 91 T CA 0.003 62.173 62.100 0.117 0.000 1.136 91 T CB 0.581 69.490 68.868 0.068 0.000 0.875 91 T HN 0.123 nan 8.240 nan 0.000 0.532 92 A N 3.434 126.322 122.820 0.113 0.000 2.536 92 A HA 0.691 5.053 4.320 0.070 0.000 0.293 92 A C -1.197 176.360 177.584 -0.046 0.000 1.119 92 A CA -0.727 51.281 52.037 -0.049 0.000 0.654 92 A CB 0.941 19.783 19.000 -0.263 0.000 1.291 92 A HN 0.499 nan 8.150 nan 0.000 0.439 93 V N 1.082 120.899 119.914 -0.161 0.000 2.383 93 V HA 0.392 4.554 4.120 0.070 0.000 0.275 93 V C -1.280 174.591 176.094 -0.371 0.000 1.036 93 V CA -0.039 62.148 62.300 -0.188 0.000 0.889 93 V CB 0.392 32.106 31.823 -0.181 0.000 0.985 93 V HN 0.616 nan 8.190 nan 0.000 0.459 94 Y N 4.826 125.023 120.300 -0.172 0.000 2.367 94 Y HA 0.540 5.132 4.550 0.070 0.000 0.342 94 Y C -0.200 175.644 175.900 -0.093 0.000 0.979 94 Y CA -0.486 57.597 58.100 -0.028 0.000 1.161 94 Y CB 0.792 39.302 38.460 0.083 0.000 1.155 94 Y HN 0.529 nan 8.280 nan 0.000 0.503 95 Y N 2.052 122.503 120.300 0.253 0.000 2.387 95 Y HA 0.528 5.119 4.550 0.069 0.000 0.336 95 Y C 0.332 176.167 175.900 -0.107 0.000 1.067 95 Y CA -1.283 56.893 58.100 0.126 0.000 1.114 95 Y CB 1.193 39.765 38.460 0.187 0.000 1.208 95 Y HN 0.675 nan 8.280 nan 0.000 0.458 96 c N 0.753 119.206 118.600 -0.245 0.000 2.397 96 c HA 1.016 5.628 4.570 0.070 0.000 0.343 96 c C -0.174 173.586 174.090 -0.549 0.000 1.188 96 c CA -0.832 55.013 56.329 -0.807 0.000 1.992 96 c CB 0.342 42.072 42.510 -1.301 0.000 2.358 96 c HN 1.021 nan 8.230 nan 0.000 0.518 97 A N 2.742 125.166 122.820 -0.660 0.000 2.488 97 A HA 0.789 5.151 4.320 0.070 0.000 0.298 97 A C -0.578 176.725 177.584 -0.469 0.000 1.044 97 A CA -0.590 51.050 52.037 -0.662 0.000 0.693 97 A CB 1.115 19.361 19.000 -1.258 0.000 1.272 97 A HN 1.056 nan 8.150 nan 0.000 0.402 98 R N 1.188 121.457 120.500 -0.384 0.000 2.531 98 R HA 0.554 4.936 4.340 0.070 0.000 0.273 98 R C 0.293 176.386 176.300 -0.346 0.000 1.070 98 R CA -0.166 55.719 56.100 -0.359 0.000 1.112 98 R CB 0.900 30.923 30.300 -0.463 0.000 1.049 98 R HN 0.830 nan 8.270 nan 0.000 0.508 99 V N 0.713 120.426 119.914 -0.336 0.000 3.336 99 V HA 0.595 4.757 4.120 0.070 0.000 0.304 99 V C 0.757 176.661 176.094 -0.317 0.000 1.073 99 V CA -0.361 61.694 62.300 -0.409 0.000 1.074 99 V CB 0.729 32.185 31.823 -0.611 0.000 1.161 99 V HN 0.856 nan 8.190 nan 0.000 0.460 100 G N -0.116 108.357 108.800 -0.544 0.000 2.588 100 G HA2 0.478 4.481 3.960 0.070 0.000 0.281 100 G HA3 0.478 4.481 3.960 0.070 0.000 0.281 100 G C -0.457 174.468 174.900 0.042 0.000 1.236 100 G CA -0.671 44.244 45.100 -0.307 0.000 0.969 100 G HN 0.884 nan 8.290 nan 0.000 0.504 101 E N -1.260 119.028 120.200 0.148 0.000 2.373 101 E HA 0.161 4.553 4.350 0.070 0.000 0.263 101 E C -0.899 175.761 176.600 0.101 0.000 1.073 101 E CA -0.330 56.183 56.400 0.188 0.000 0.894 101 E CB 1.195 31.015 29.700 0.200 0.000 1.008 101 E HN 0.479 nan 8.360 nan 0.000 0.420 102 W N 2.667 123.917 121.300 -0.084 0.000 2.485 102 W HA 0.341 5.047 4.660 0.076 0.000 0.315 102 W C 0.115 176.621 176.519 -0.023 0.000 1.304 102 W CA -0.514 56.786 57.345 -0.075 0.000 1.345 102 W CB 0.287 29.668 29.460 -0.132 0.000 1.368 102 W HN 0.449 nan 8.180 nan 0.000 0.497 103 G N 4.706 113.167 108.800 -0.565 0.000 2.420 103 G HA2 0.363 4.365 3.960 0.070 0.000 0.284 103 G HA3 0.363 4.365 3.960 0.070 0.000 0.284 103 G C -0.188 174.025 174.900 -1.144 0.000 1.177 103 G CA -0.314 44.440 45.100 -0.577 0.000 0.841 103 G HN 1.015 nan 8.290 nan 0.000 0.527 104 W N -1.061 119.747 121.300 -0.820 0.000 2.274 104 W HA 0.445 5.147 4.660 0.070 0.000 0.345 104 W C 1.074 177.295 176.519 -0.497 0.000 1.265 104 W CA 0.452 57.361 57.345 -0.726 0.000 1.293 104 W CB -1.054 28.267 29.460 -0.232 0.000 1.175 104 W HN 2.154 nan 8.180 nan 0.000 0.577 105 D N 0.361 120.576 120.400 -0.309 0.000 3.012 105 D HA -0.166 4.516 4.640 0.070 0.000 0.222 105 D C -0.014 176.189 176.300 -0.161 0.000 1.167 105 D CA 1.475 55.392 54.000 -0.139 0.000 0.854 105 D CB -2.009 38.737 40.800 -0.090 0.000 1.107 105 D HN 0.761 nan 8.370 nan 0.000 0.421 106 D N -0.084 120.125 120.400 -0.318 0.000 2.341 106 D HA 0.518 5.200 4.640 0.070 0.000 0.245 106 D C 0.643 176.946 176.300 0.004 0.000 1.106 106 D CA 0.561 54.442 54.000 -0.199 0.000 0.905 106 D CB 1.654 42.216 40.800 -0.397 0.000 1.202 106 D HN 0.529 nan 8.370 nan 0.000 0.426 107 S N 1.503 117.212 115.700 0.016 0.000 2.610 107 S HA 0.463 4.975 4.470 0.070 0.000 0.273 107 S C -2.520 172.099 174.600 0.031 0.000 1.274 107 S CA -1.411 56.810 58.200 0.035 0.000 1.023 107 S CB 0.754 63.966 63.200 0.019 0.000 0.962 107 S HN 0.083 nan 8.310 nan 0.000 0.523 108 P HA 0.146 nan 4.420 nan 0.000 0.266 108 P C -0.476 176.726 177.300 -0.163 0.000 1.195 108 P CA 0.444 63.438 63.100 -0.177 0.000 0.768 108 P CB -0.156 31.391 31.700 -0.254 0.000 0.838 109 Y N -0.435 119.760 120.300 -0.174 0.000 4.897 109 Y HA -0.266 4.327 4.550 0.071 0.000 0.263 109 Y C 1.509 177.430 175.900 0.035 0.000 0.945 109 Y CA 1.412 59.359 58.100 -0.256 0.000 1.858 109 Y CB -2.844 35.419 38.460 -0.329 0.000 1.296 109 Y HN 0.348 nan 8.280 nan 0.000 0.490 110 D N 0.622 121.121 120.400 0.164 0.000 2.311 110 D HA -0.099 4.583 4.640 0.070 0.000 0.212 110 D C 1.653 178.181 176.300 0.379 0.000 0.972 110 D CA 1.526 55.665 54.000 0.233 0.000 0.887 110 D CB -0.300 40.575 40.800 0.124 0.000 0.915 110 D HN 0.779 nan 8.370 nan 0.000 0.497 111 N N -0.718 118.125 118.700 0.238 0.000 2.230 111 N HA -0.120 4.662 4.740 0.070 0.000 0.202 111 N C 0.284 175.629 175.510 -0.275 0.000 1.119 111 N CA -0.118 52.905 53.050 -0.045 0.000 0.851 111 N CB -0.432 38.028 38.487 -0.045 0.000 0.990 111 N HN 0.081 nan 8.380 nan 0.000 0.497 112 Y N 1.786 122.050 120.300 -0.060 0.000 2.547 112 Y HA 0.152 4.744 4.550 0.068 0.000 0.325 112 Y C 0.148 176.024 175.900 -0.040 0.000 1.165 112 Y CA -1.451 56.662 58.100 0.021 0.000 1.300 112 Y CB -1.209 37.431 38.460 0.299 0.000 1.126 112 Y HN 0.090 nan 8.280 nan 0.000 0.513 113 Y N -2.391 117.755 120.300 -0.256 0.000 2.260 113 Y HA 0.478 5.071 4.550 0.073 0.000 0.339 113 Y C 0.122 175.822 175.900 -0.334 0.000 1.317 113 Y CA -1.898 55.849 58.100 -0.588 0.000 1.514 113 Y CB 0.331 38.236 38.460 -0.926 0.000 1.382 113 Y HN -0.135 nan 8.280 nan 0.000 0.581 114 M N 1.664 121.258 119.600 -0.011 0.000 2.135 114 M HA 0.144 4.666 4.480 0.070 0.000 0.345 114 M C -0.057 176.383 176.300 0.234 0.000 1.340 114 M CA -0.094 55.092 55.300 -0.190 0.000 1.162 114 M CB 0.387 32.629 32.600 -0.597 0.000 1.570 114 M HN 0.851 nan 8.290 nan 0.000 0.454 115 D N 1.902 122.333 120.400 0.053 0.000 2.355 115 D HA 0.158 4.840 4.640 0.070 0.000 0.206 115 D C -0.688 175.674 176.300 0.104 0.000 1.010 115 D CA 0.426 54.537 54.000 0.184 0.000 0.875 115 D CB 0.811 41.670 40.800 0.099 0.000 0.966 115 D HN 0.344 nan 8.370 nan 0.000 0.512 116 V N 0.875 120.786 119.914 -0.005 0.000 2.733 116 V HA 0.407 4.569 4.120 0.070 0.000 0.306 116 V C -1.271 174.844 176.094 0.035 0.000 1.084 116 V CA -0.974 61.358 62.300 0.053 0.000 0.905 116 V CB 1.466 33.234 31.823 -0.091 0.000 1.010 116 V HN 0.085 nan 8.190 nan 0.000 0.424 117 W N 1.648 122.883 121.300 -0.110 0.000 2.576 117 W HA 0.787 5.490 4.660 0.072 0.000 0.360 117 W C 0.762 177.253 176.519 -0.047 0.000 1.109 117 W CA -0.531 56.745 57.345 -0.116 0.000 1.237 117 W CB 1.252 30.607 29.460 -0.175 0.000 1.369 117 W HN 0.770 nan 8.180 nan 0.000 0.609 118 G N 0.580 109.516 108.800 0.227 0.000 2.562 118 G HA2 0.184 4.186 3.960 0.070 0.000 0.275 118 G HA3 0.184 4.186 3.960 0.070 0.000 0.275 118 G C 0.384 175.465 174.900 0.302 0.000 1.196 118 G CA -0.562 44.649 45.100 0.185 0.000 0.908 118 G HN 0.583 nan 8.290 nan 0.000 0.524 119 K N -0.509 120.011 120.400 0.199 0.000 2.439 119 K HA 0.218 4.580 4.320 0.070 0.000 0.197 119 K C 1.011 177.739 176.600 0.214 0.000 1.041 119 K CA 0.878 57.291 56.287 0.210 0.000 0.970 119 K CB -0.290 32.286 32.500 0.127 0.000 0.773 119 K HN 1.079 nan 8.250 nan 0.000 0.479 120 G N -0.377 108.472 108.800 0.082 0.000 2.629 120 G HA2 -0.145 3.857 3.960 0.070 0.000 0.686 120 G HA3 -0.145 3.857 3.960 0.070 0.000 0.686 120 G C -0.876 173.952 174.900 -0.120 0.000 1.232 120 G CA -0.728 44.192 45.100 -0.300 0.000 0.803 120 G HN 0.040 nan 8.290 nan 0.000 0.638 121 T N 1.552 116.030 114.554 -0.126 0.000 2.965 121 T HA 0.583 4.975 4.350 0.070 0.000 0.306 121 T C 0.112 174.842 174.700 0.049 0.000 0.991 121 T CA -0.195 61.913 62.100 0.014 0.000 1.001 121 T CB 1.493 70.415 68.868 0.089 0.000 0.984 121 T HN 0.781 nan 8.240 nan 0.000 0.446 122 T N 3.413 117.990 114.554 0.038 0.000 2.737 122 T HA 0.391 4.783 4.350 0.070 0.000 0.296 122 T C 0.133 174.884 174.700 0.085 0.000 0.922 122 T CA -0.276 61.858 62.100 0.058 0.000 1.079 122 T CB 0.268 69.157 68.868 0.034 0.000 0.892 122 T HN 0.316 nan 8.240 nan 0.000 0.514 123 V N 6.069 126.072 119.914 0.148 0.000 2.409 123 V HA 0.472 4.634 4.120 0.070 0.000 0.291 123 V C -0.015 176.146 176.094 0.111 0.000 1.020 123 V CA -0.771 61.596 62.300 0.113 0.000 0.848 123 V CB 1.349 33.227 31.823 0.090 0.000 0.990 123 V HN 0.790 nan 8.190 nan 0.000 0.430 124 I N 5.040 125.648 120.570 0.063 0.000 2.404 124 I HA 0.447 4.659 4.170 0.070 0.000 0.293 124 I C -0.464 175.677 176.117 0.040 0.000 0.992 124 I CA -0.851 60.481 61.300 0.053 0.000 1.149 124 I CB 2.179 40.202 38.000 0.037 0.000 1.315 124 I HN 0.292 nan 8.210 nan 0.000 0.446 125 V N 4.738 124.679 119.914 0.044 0.000 2.383 125 V HA 0.198 4.360 4.120 0.070 0.000 0.275 125 V C 0.435 176.543 176.094 0.023 0.000 1.036 125 V CA -0.627 61.691 62.300 0.030 0.000 0.889 125 V CB 1.178 33.022 31.823 0.035 0.000 0.985 125 V HN 0.850 nan 8.190 nan 0.000 0.459 126 S N 2.932 118.641 115.700 0.015 0.000 2.955 126 S HA 0.299 4.811 4.470 0.070 0.000 0.294 126 S C 0.587 175.193 174.600 0.009 0.000 1.198 126 S CA -0.422 57.785 58.200 0.012 0.000 1.008 126 S CB 0.034 63.239 63.200 0.009 0.000 1.279 126 S HN 0.954 nan 8.310 nan 0.000 0.508 144 I N 0.575 121.113 120.570 -0.054 0.000 2.938 144 I HA 0.486 4.698 4.170 0.070 0.000 0.285 144 I C 0.076 176.253 176.117 0.099 0.000 1.182 144 I CA -0.485 60.838 61.300 0.038 0.000 1.388 144 I CB 1.085 39.060 38.000 -0.041 0.000 1.390 144 I HN 0.437 nan 8.210 nan 0.000 0.600 145 V N 5.986 125.981 119.914 0.135 0.000 2.668 145 V HA 0.357 4.519 4.120 0.070 0.000 0.304 145 V C -0.312 175.850 176.094 0.113 0.000 1.071 145 V CA -0.576 61.796 62.300 0.121 0.000 0.894 145 V CB 1.857 33.752 31.823 0.121 0.000 1.008 145 V HN 0.421 nan 8.190 nan 0.000 0.425 146 L N 3.897 125.186 121.223 0.110 0.000 2.282 146 L HA 0.632 5.014 4.340 0.070 0.000 0.288 146 L C 0.036 176.980 176.870 0.124 0.000 1.033 146 L CA -0.172 54.728 54.840 0.101 0.000 0.807 146 L CB 1.814 43.912 42.059 0.066 0.000 1.209 146 L HN 0.603 nan 8.230 nan 0.000 0.423 147 T N 2.482 117.111 114.554 0.125 0.000 2.779 147 T HA 0.363 4.755 4.350 0.070 0.000 0.280 147 T C -0.352 174.440 174.700 0.154 0.000 0.987 147 T CA -0.600 61.580 62.100 0.133 0.000 0.966 147 T CB 1.567 70.505 68.868 0.117 0.000 0.933 147 T HN 0.469 nan 8.240 nan 0.000 0.442 148 Q N 1.657 121.559 119.800 0.169 0.000 2.347 148 Q HA 0.671 5.053 4.340 0.070 0.000 0.262 148 Q C -0.774 175.343 176.000 0.195 0.000 0.980 148 Q CA -0.657 55.272 55.803 0.210 0.000 0.867 148 Q CB 1.742 30.619 28.738 0.232 0.000 1.242 148 Q HN 0.827 nan 8.270 nan 0.000 0.453 149 A N 4.237 127.177 122.820 0.200 0.000 2.355 149 A HA 0.819 5.181 4.320 0.070 0.000 0.324 149 A C -2.585 175.109 177.584 0.183 0.000 1.117 149 A CA -1.757 50.377 52.037 0.163 0.000 0.785 149 A CB 0.912 19.983 19.000 0.119 0.000 1.254 149 A HN 0.429 nan 8.150 nan 0.000 0.453 150 P HA 0.244 nan 4.420 nan 0.000 0.274 150 P C 1.150 178.538 177.300 0.146 0.000 1.246 150 P CA 0.218 63.387 63.100 0.114 0.000 0.795 150 P CB 0.701 32.444 31.700 0.072 0.000 1.006 151 G N 0.030 108.898 108.800 0.114 0.000 2.404 151 G HA2 -0.056 3.946 3.960 0.070 0.000 0.215 151 G HA3 -0.056 3.946 3.960 0.070 0.000 0.215 151 G C -0.105 174.866 174.900 0.118 0.000 1.174 151 G CA 0.957 46.124 45.100 0.113 0.000 0.780 151 G HN 0.548 nan 8.290 nan 0.000 0.537 152 T N -0.045 114.571 114.554 0.103 0.000 3.109 152 T HA 0.457 4.849 4.350 0.070 0.000 0.311 152 T C -1.330 173.420 174.700 0.083 0.000 1.011 152 T CA -0.535 61.629 62.100 0.105 0.000 1.026 152 T CB 1.806 70.719 68.868 0.075 0.000 1.047 152 T HN 0.419 nan 8.240 nan 0.000 0.448 153 L N 1.578 122.859 121.223 0.096 0.000 2.325 153 L HA 0.943 5.325 4.340 0.070 0.000 0.281 153 L C -0.038 176.864 176.870 0.054 0.000 1.004 153 L CA -0.441 54.421 54.840 0.037 0.000 0.823 153 L CB 1.849 43.883 42.059 -0.043 0.000 1.236 153 L HN 0.482 nan 8.230 nan 0.000 0.415 154 S N 4.310 120.028 115.700 0.030 0.000 2.617 154 S HA 0.905 5.417 4.470 0.070 0.000 0.283 154 S C -0.412 174.209 174.600 0.035 0.000 1.189 154 S CA -0.434 57.782 58.200 0.027 0.000 1.036 154 S CB 0.536 63.734 63.200 -0.003 0.000 1.014 154 S HN 0.752 nan 8.310 nan 0.000 0.522 155 L N 1.452 122.714 121.223 0.066 0.000 2.816 155 L HA 0.567 4.949 4.340 0.070 0.000 0.262 155 L C -1.021 175.925 176.870 0.127 0.000 1.106 155 L CA -0.932 53.969 54.840 0.102 0.000 0.973 155 L CB 2.000 44.151 42.059 0.154 0.000 1.570 155 L HN 0.645 nan 8.230 nan 0.000 0.379 156 S N -0.717 115.073 115.700 0.150 0.000 2.569 156 S HA 0.579 5.091 4.470 0.070 0.000 0.280 156 S C -2.841 171.861 174.600 0.170 0.000 1.111 156 S CA -1.190 57.105 58.200 0.159 0.000 0.887 156 S CB 2.052 65.291 63.200 0.065 0.000 1.095 156 S HN 0.255 nan 8.310 nan 0.000 0.476 157 P HA 0.273 nan 4.420 nan 0.000 0.264 157 P C 1.024 178.336 177.300 0.019 0.000 1.183 157 P CA 1.262 64.409 63.100 0.079 0.000 0.763 157 P CB 0.175 31.925 31.700 0.085 0.000 0.807 158 G N 1.929 110.713 108.800 -0.027 0.000 2.349 158 G HA2 -0.179 3.823 3.960 0.070 0.000 0.213 158 G HA3 -0.179 3.823 3.960 0.070 0.000 0.213 158 G C 0.071 174.936 174.900 -0.057 0.000 1.044 158 G CA -0.358 44.718 45.100 -0.039 0.000 0.633 158 G HN 0.555 nan 8.290 nan 0.000 0.506 159 E N 0.952 121.122 120.200 -0.050 0.000 2.410 159 E HA 0.423 4.815 4.350 0.070 0.000 0.255 159 E C 0.526 177.059 176.600 -0.111 0.000 1.194 159 E CA -0.404 55.955 56.400 -0.067 0.000 0.955 159 E CB 0.729 30.401 29.700 -0.047 0.000 0.988 159 E HN 0.433 nan 8.360 nan 0.000 0.461 160 R N 0.499 120.926 120.500 -0.122 0.000 2.265 160 R HA 0.478 4.860 4.340 0.070 0.000 0.319 160 R C -1.310 174.868 176.300 -0.203 0.000 1.006 160 R CA -0.319 55.684 56.100 -0.161 0.000 0.880 160 R CB 0.986 31.203 30.300 -0.138 0.000 1.077 160 R HN 0.526 nan 8.270 nan 0.000 0.454 161 A N 3.016 125.670 122.820 -0.277 0.000 2.325 161 A HA 0.593 4.955 4.320 0.070 0.000 0.333 161 A C -0.901 176.406 177.584 -0.462 0.000 1.155 161 A CA -0.512 51.281 52.037 -0.406 0.000 0.814 161 A CB 1.791 20.497 19.000 -0.490 0.000 1.206 161 A HN 0.715 nan 8.150 nan 0.000 0.482 162 T N 2.243 116.459 114.554 -0.565 0.000 3.050 162 T HA 0.510 4.902 4.350 0.070 0.000 0.310 162 T C -1.075 173.332 174.700 -0.489 0.000 0.978 162 T CA 0.004 61.851 62.100 -0.422 0.000 1.013 162 T CB 0.033 68.765 68.868 -0.227 0.000 1.000 162 T HN 0.381 nan 8.240 nan 0.000 0.447 163 F N 1.161 121.007 119.950 -0.173 0.000 2.432 163 F HA 0.737 5.307 4.527 0.071 0.000 0.329 163 F C 1.015 176.841 175.800 0.043 0.000 1.076 163 F CA -0.767 57.202 58.000 -0.052 0.000 1.018 163 F CB 1.564 40.524 39.000 -0.066 0.000 1.201 163 F HN 0.336 nan 8.300 nan 0.000 0.489 164 S N 0.488 116.418 115.700 0.383 0.000 2.600 164 S HA 0.677 5.189 4.470 0.070 0.000 0.300 164 S C -1.519 173.376 174.600 0.493 0.000 1.087 164 S CA -0.669 57.763 58.200 0.386 0.000 0.965 164 S CB 2.027 65.358 63.200 0.218 0.000 1.089 164 S HN 0.799 nan 8.310 nan 0.000 0.496 165 c N 2.790 121.670 118.600 0.467 0.000 2.686 165 c HA 0.739 5.351 4.570 0.070 0.000 0.318 165 c C -1.294 172.968 174.090 0.287 0.000 1.160 165 c CA -0.550 55.974 56.329 0.326 0.000 1.396 165 c CB 1.098 43.714 42.510 0.177 0.000 1.924 165 c HN 0.915 nan 8.230 nan 0.000 0.471 166 R N 4.005 124.629 120.500 0.207 0.000 2.468 166 R HA 0.399 4.781 4.340 0.070 0.000 0.302 166 R C -0.401 175.996 176.300 0.161 0.000 1.041 166 R CA 0.091 56.303 56.100 0.187 0.000 0.899 166 R CB 1.878 32.262 30.300 0.140 0.000 1.167 166 R HN 0.895 nan 8.270 nan 0.000 0.483 167 S N 1.073 116.888 115.700 0.192 0.000 2.593 167 S HA 0.044 4.556 4.470 0.070 0.000 0.269 167 S C 1.225 175.904 174.600 0.131 0.000 1.334 167 S CA -0.018 58.276 58.200 0.157 0.000 1.015 167 S CB 0.928 64.238 63.200 0.185 0.000 0.912 167 S HN 0.656 nan 8.310 nan 0.000 0.541 168 S N 1.854 117.634 115.700 0.135 0.000 2.575 168 S HA 0.254 4.766 4.470 0.070 0.000 0.215 168 S C 0.076 174.653 174.600 -0.038 0.000 0.966 168 S CA -0.045 58.196 58.200 0.069 0.000 0.911 168 S CB -0.356 62.900 63.200 0.093 0.000 0.780 168 S HN 0.792 nan 8.310 nan 0.000 0.514 169 H N 0.338 119.438 119.070 0.049 0.000 2.928 169 H HA 0.571 5.170 4.556 0.071 0.000 0.371 169 H C -0.815 174.549 175.328 0.059 0.000 1.186 169 H CA -0.628 55.443 56.048 0.039 0.000 1.134 169 H CB 1.773 31.545 29.762 0.016 0.000 1.824 169 H HN 0.055 nan 8.280 nan 0.000 0.554 170 S N 2.195 117.999 115.700 0.172 0.000 2.505 170 S HA 0.157 4.669 4.470 0.070 0.000 0.276 170 S C 0.234 174.917 174.600 0.139 0.000 1.274 170 S CA -0.511 57.771 58.200 0.137 0.000 1.053 170 S CB 0.101 63.353 63.200 0.087 0.000 0.919 170 S HN 0.321 nan 8.310 nan 0.000 0.490 171 I N 4.728 125.406 120.570 0.180 0.000 2.243 171 I HA 0.140 4.352 4.170 0.070 0.000 0.289 171 I C 1.196 177.373 176.117 0.099 0.000 1.140 171 I CA -0.490 60.871 61.300 0.101 0.000 1.289 171 I CB -0.345 37.673 38.000 0.030 0.000 1.498 171 I HN 0.560 nan 8.210 nan 0.000 0.561 172 R N 2.244 122.775 120.500 0.051 0.000 2.241 172 R HA -0.121 4.261 4.340 0.070 0.000 0.224 172 R C 1.540 177.848 176.300 0.013 0.000 1.101 172 R CA 1.204 57.326 56.100 0.038 0.000 0.995 172 R CB -1.548 28.765 30.300 0.022 0.000 0.870 172 R HN 0.524 nan 8.270 nan 0.000 0.463 173 S N -0.028 115.655 115.700 -0.028 0.000 2.575 173 S HA 0.174 4.686 4.470 0.070 0.000 0.215 173 S C 0.498 175.059 174.600 -0.065 0.000 0.966 173 S CA -0.336 57.829 58.200 -0.058 0.000 0.911 173 S CB -0.178 62.953 63.200 -0.114 0.000 0.780 173 S HN 0.345 nan 8.310 nan 0.000 0.514 174 R N 0.709 121.189 120.500 -0.033 0.000 3.741 174 R HA -0.132 4.250 4.340 0.070 0.000 0.292 174 R C -0.619 175.600 176.300 -0.134 0.000 1.176 174 R CA 0.734 56.829 56.100 -0.009 0.000 0.794 174 R CB -1.716 28.626 30.300 0.069 0.000 1.213 174 R HN 0.501 nan 8.270 nan 0.000 0.494 175 R N 0.983 121.285 120.500 -0.330 0.000 4.071 175 R HA 0.208 4.590 4.340 0.070 0.000 0.220 175 R C -0.452 175.439 176.300 -0.680 0.000 1.614 175 R CA -0.081 55.587 56.100 -0.720 0.000 1.505 175 R CB 0.741 30.353 30.300 -1.148 0.000 1.384 175 R HN -0.101 nan 8.270 nan 0.000 0.758 176 V N 1.153 120.909 119.914 -0.263 0.000 2.495 176 V HA 0.668 4.830 4.120 0.070 0.000 0.298 176 V C -0.051 176.045 176.094 0.004 0.000 1.031 176 V CA -0.771 61.374 62.300 -0.258 0.000 0.871 176 V CB 1.742 33.134 31.823 -0.719 0.000 0.988 176 V HN 0.584 nan 8.190 nan 0.000 0.432 177 A N 3.834 126.602 122.820 -0.086 0.000 2.430 177 A HA 0.957 5.319 4.320 0.070 0.000 0.300 177 A C -2.004 175.289 177.584 -0.486 0.000 1.124 177 A CA -0.612 51.288 52.037 -0.228 0.000 0.766 177 A CB 1.430 20.208 19.000 -0.370 0.000 1.328 177 A HN 0.778 nan 8.150 nan 0.000 0.424 178 W N -0.299 120.738 121.300 -0.437 0.000 2.785 178 W HA 0.659 5.361 4.660 0.070 0.000 0.333 178 W C -1.430 174.780 176.519 -0.514 0.000 1.062 178 W CA 0.034 57.208 57.345 -0.284 0.000 1.233 178 W CB 1.528 30.923 29.460 -0.109 0.000 1.413 178 W HN 0.586 nan 8.180 nan 0.000 0.489 179 Y N 1.238 121.694 120.300 0.260 0.000 2.446 179 Y HA 0.381 4.972 4.550 0.069 0.000 0.345 179 Y C 0.104 176.064 175.900 0.100 0.000 0.984 179 Y CA -1.352 56.803 58.100 0.091 0.000 1.058 179 Y CB 1.922 40.334 38.460 -0.081 0.000 1.220 179 Y HN 0.300 nan 8.280 nan 0.000 0.455 180 Q N 3.371 123.223 119.800 0.086 0.000 2.271 180 Q HA 0.269 4.651 4.340 0.070 0.000 0.258 180 Q C -1.562 174.385 176.000 -0.088 0.000 0.936 180 Q CA -0.550 55.144 55.803 -0.180 0.000 0.909 180 Q CB 0.985 29.650 28.738 -0.122 0.000 1.253 180 Q HN 0.910 nan 8.270 nan 0.000 0.440 181 H N 3.868 122.797 119.070 -0.234 0.000 2.823 181 H HA 0.334 4.933 4.556 0.071 0.000 0.332 181 H C -1.220 174.058 175.328 -0.083 0.000 0.980 181 H CA -0.751 55.231 56.048 -0.109 0.000 1.286 181 H CB 1.017 30.833 29.762 0.089 0.000 1.541 181 H HN 0.541 nan 8.280 nan 0.000 0.521 182 K N 6.872 127.197 120.400 -0.126 0.000 2.347 182 K HA 0.269 4.631 4.320 0.070 0.000 0.262 182 K C -2.704 173.710 176.600 -0.310 0.000 1.052 182 K CA -1.948 54.221 56.287 -0.197 0.000 0.946 182 K CB 1.442 33.910 32.500 -0.054 0.000 1.220 182 K HN 0.400 nan 8.250 nan 0.000 0.450 183 P HA -0.140 nan 4.420 nan 0.000 0.263 183 P C 0.864 178.126 177.300 -0.065 0.000 1.175 183 P CA 1.118 64.018 63.100 -0.333 0.000 0.761 183 P CB 0.772 32.346 31.700 -0.210 0.000 0.794 184 G N 2.092 110.929 108.800 0.061 0.000 2.850 184 G HA2 -0.204 3.798 3.960 0.070 0.000 0.207 184 G HA3 -0.204 3.798 3.960 0.070 0.000 0.207 184 G C 0.026 175.002 174.900 0.126 0.000 1.302 184 G CA -0.427 44.722 45.100 0.082 0.000 0.832 184 G HN 0.566 nan 8.290 nan 0.000 0.543 185 Q N 1.300 121.166 119.800 0.111 0.000 2.417 185 Q HA 0.595 4.977 4.340 0.070 0.000 0.241 185 Q C 0.634 176.757 176.000 0.204 0.000 1.008 185 Q CA 0.010 55.888 55.803 0.125 0.000 0.901 185 Q CB 1.171 29.955 28.738 0.077 0.000 1.259 185 Q HN 0.942 nan 8.270 nan 0.000 0.489 186 A N 2.772 125.680 122.820 0.146 0.000 2.462 186 A HA 0.339 4.702 4.320 0.070 0.000 0.243 186 A C -2.162 175.376 177.584 -0.076 0.000 1.076 186 A CA -1.086 51.016 52.037 0.109 0.000 0.773 186 A CB -0.326 18.753 19.000 0.131 0.000 1.010 186 A HN 0.408 nan 8.150 nan 0.000 0.493 187 P HA 0.362 nan 4.420 nan 0.000 0.273 187 P C -0.500 176.432 177.300 -0.614 0.000 1.250 187 P CA -0.218 62.406 63.100 -0.793 0.000 0.793 187 P CB 0.421 30.966 31.700 -1.926 0.000 1.011 188 R N 1.512 121.796 120.500 -0.359 0.000 2.531 188 R HA 0.365 4.747 4.340 0.070 0.000 0.293 188 R C -1.189 175.109 176.300 -0.003 0.000 1.124 188 R CA -0.903 55.128 56.100 -0.115 0.000 0.945 188 R CB 0.376 30.631 30.300 -0.075 0.000 1.195 188 R HN 0.298 nan 8.270 nan 0.000 0.433 189 L N 4.865 126.157 121.223 0.116 0.000 2.615 189 L HA -0.030 4.352 4.340 0.070 0.000 0.284 189 L C -0.295 176.505 176.870 -0.116 0.000 1.237 189 L CA 0.913 55.761 54.840 0.014 0.000 0.905 189 L CB 1.211 43.313 42.059 0.071 0.000 1.149 189 L HN 0.692 nan 8.230 nan 0.000 0.499 190 V N 4.914 124.711 119.914 -0.195 0.000 2.950 190 V HA 0.291 4.453 4.120 0.070 0.000 0.231 190 V C 0.243 176.222 176.094 -0.191 0.000 1.205 190 V CA 0.112 62.283 62.300 -0.215 0.000 1.239 190 V CB 0.466 32.179 31.823 -0.184 0.000 1.050 190 V HN 0.581 nan 8.190 nan 0.000 0.498 191 I N 2.113 122.604 120.570 -0.132 0.000 2.465 191 I HA 0.468 4.680 4.170 0.070 0.000 0.291 191 I C -0.630 175.394 176.117 -0.155 0.000 1.014 191 I CA -0.436 60.794 61.300 -0.117 0.000 1.093 191 I CB 1.269 39.298 38.000 0.049 0.000 1.267 191 I HN 0.517 nan 8.210 nan 0.000 0.431 192 H N 2.185 121.112 119.070 -0.238 0.000 2.865 192 H HA 0.510 5.109 4.556 0.072 0.000 0.372 192 H C 0.427 175.707 175.328 -0.079 0.000 1.173 192 H CA -0.595 55.268 56.048 -0.307 0.000 1.147 192 H CB 2.087 31.315 29.762 -0.890 0.000 1.805 192 H HN 0.758 nan 8.280 nan 0.000 0.553 193 G N 0.995 109.941 108.800 0.242 0.000 2.366 193 G HA2 -0.275 3.727 3.960 0.070 0.000 0.299 193 G HA3 -0.275 3.727 3.960 0.070 0.000 0.299 193 G C 0.789 175.736 174.900 0.079 0.000 1.020 193 G CA 0.883 46.086 45.100 0.171 0.000 1.026 193 G HN 1.157 nan 8.290 nan 0.000 0.512 194 V N -2.002 117.971 119.914 0.097 0.000 0.524 194 V HA -0.432 3.730 4.120 0.070 0.000 0.092 194 V C 2.550 178.737 176.094 0.154 0.000 2.204 194 V CA 3.626 66.040 62.300 0.189 0.000 3.556 194 V CB -1.923 30.066 31.823 0.275 0.000 0.846 194 V HN 2.083 nan 8.190 nan 0.000 0.884 195 S N -1.379 114.351 115.700 0.049 0.000 2.604 195 S HA 0.283 4.795 4.470 0.070 0.000 0.235 195 S C 0.321 174.866 174.600 -0.091 0.000 1.043 195 S CA 0.369 58.570 58.200 0.001 0.000 0.997 195 S CB 0.272 63.481 63.200 0.015 0.000 0.956 195 S HN 0.688 nan 8.310 nan 0.000 0.535 196 N N 2.512 121.095 118.700 -0.196 0.000 2.399 196 N HA 0.332 5.114 4.740 0.070 0.000 0.250 196 N C -0.302 174.977 175.510 -0.384 0.000 1.272 196 N CA -0.111 52.730 53.050 -0.348 0.000 0.928 196 N CB 0.342 38.436 38.487 -0.654 0.000 1.158 196 N HN 0.333 nan 8.380 nan 0.000 0.463 197 R N 0.761 121.069 120.500 -0.321 0.000 2.476 197 R HA 0.586 4.968 4.340 0.070 0.000 0.305 197 R C -1.045 175.158 176.300 -0.162 0.000 0.965 197 R CA -0.760 55.210 56.100 -0.216 0.000 0.867 197 R CB 0.885 31.115 30.300 -0.117 0.000 1.176 197 R HN 0.659 nan 8.270 nan 0.000 0.447 198 A N 2.943 125.685 122.820 -0.130 0.000 2.555 198 A HA 0.123 4.485 4.320 0.070 0.000 0.233 198 A C 0.360 177.922 177.584 -0.037 0.000 1.060 198 A CA 0.343 52.362 52.037 -0.030 0.000 0.759 198 A CB 0.157 19.128 19.000 -0.048 0.000 0.995 198 A HN 0.913 nan 8.150 nan 0.000 0.506 199 S N 1.381 117.082 115.700 0.002 0.000 2.563 199 S HA 0.411 4.923 4.470 0.070 0.000 0.284 199 S C 1.239 175.824 174.600 -0.026 0.000 1.331 199 S CA 0.302 58.499 58.200 -0.006 0.000 1.047 199 S CB 0.454 63.660 63.200 0.011 0.000 0.859 199 S HN 2.597 nan 8.310 nan 0.000 0.514 200 G N 1.261 110.047 108.800 -0.023 0.000 2.155 200 G HA2 -0.198 3.804 3.960 0.070 0.000 0.257 200 G HA3 -0.198 3.804 3.960 0.070 0.000 0.257 200 G C -0.035 174.833 174.900 -0.054 0.000 0.983 200 G CA 0.242 45.325 45.100 -0.027 0.000 0.676 200 G HN 0.716 nan 8.290 nan 0.000 0.528 201 I N 1.466 121.988 120.570 -0.079 0.000 2.321 201 I HA 0.410 4.622 4.170 0.070 0.000 0.291 201 I C 1.078 177.169 176.117 -0.042 0.000 0.998 201 I CA -0.726 60.485 61.300 -0.147 0.000 1.227 201 I CB 1.205 39.050 38.000 -0.257 0.000 1.368 201 I HN 0.143 nan 8.210 nan 0.000 0.466 202 S N 3.984 119.715 115.700 0.052 0.000 2.558 202 S HA -0.069 4.443 4.470 0.070 0.000 0.291 202 S C 1.098 175.823 174.600 0.209 0.000 1.306 202 S CA -0.276 58.025 58.200 0.168 0.000 1.056 202 S CB 0.287 63.644 63.200 0.261 0.000 0.836 202 S HN 0.619 nan 8.310 nan 0.000 0.504 203 D N 3.675 124.136 120.400 0.102 0.000 2.392 203 D HA -0.083 4.599 4.640 0.070 0.000 0.228 203 D C 1.415 177.742 176.300 0.045 0.000 1.003 203 D CA 0.665 54.703 54.000 0.063 0.000 0.917 203 D CB -0.166 40.646 40.800 0.020 0.000 0.890 203 D HN 0.551 nan 8.370 nan 0.000 0.532 204 R N -0.714 119.814 120.500 0.046 0.000 2.235 204 R HA 0.085 4.467 4.340 0.070 0.000 0.213 204 R C -0.039 176.134 176.300 -0.211 0.000 1.059 204 R CA 0.266 56.299 56.100 -0.111 0.000 0.997 204 R CB -0.154 30.025 30.300 -0.203 0.000 0.884 204 R HN 0.176 nan 8.270 nan 0.000 0.462 205 F N 0.556 120.451 119.950 -0.092 0.000 2.404 205 F HA 0.217 4.787 4.527 0.071 0.000 0.345 205 F C 0.652 176.376 175.800 -0.127 0.000 1.110 205 F CA -0.539 57.388 58.000 -0.122 0.000 1.130 205 F CB 1.515 40.447 39.000 -0.115 0.000 1.129 205 F HN -0.183 nan 8.300 nan 0.000 0.500 206 S N 1.812 117.510 115.700 -0.004 0.000 2.540 206 S HA 0.873 5.385 4.470 0.070 0.000 0.275 206 S C -0.719 173.820 174.600 -0.101 0.000 1.123 206 S CA -0.647 57.525 58.200 -0.046 0.000 0.907 206 S CB 1.659 64.823 63.200 -0.060 0.000 1.081 206 S HN 0.951 nan 8.310 nan 0.000 0.476 207 G N 0.947 109.702 108.800 -0.075 0.000 2.448 207 G HA2 0.771 4.773 3.960 0.070 0.000 0.324 207 G HA3 0.771 4.773 3.960 0.070 0.000 0.324 207 G C -0.472 174.445 174.900 0.029 0.000 1.203 207 G CA -0.284 44.782 45.100 -0.058 0.000 0.954 207 G HN 1.772 nan 8.290 nan 0.000 0.480 208 S N -0.476 115.281 115.700 0.096 0.000 2.683 208 S HA 0.921 5.433 4.470 0.070 0.000 0.269 208 S C 0.057 174.732 174.600 0.125 0.000 1.165 208 S CA 0.450 58.708 58.200 0.096 0.000 0.840 208 S CB 1.250 64.459 63.200 0.015 0.000 1.169 208 S HN 2.688 nan 8.310 nan 0.000 0.490 209 G N -0.074 108.716 108.800 -0.017 0.000 2.422 209 G HA2 0.489 4.491 3.960 0.070 0.000 0.607 209 G HA3 0.489 4.491 3.960 0.070 0.000 0.607 209 G C -0.345 174.306 174.900 -0.415 0.000 1.270 209 G CA 0.182 45.133 45.100 -0.248 0.000 0.992 209 G HN 2.798 nan 8.290 nan 0.000 0.499 210 S N -2.471 112.675 115.700 -0.924 0.000 2.718 210 S HA 0.719 5.232 4.470 0.070 0.000 0.271 210 S C 1.413 175.677 174.600 -0.560 0.000 0.999 210 S CA 0.658 58.469 58.200 -0.649 0.000 0.899 210 S CB 0.791 63.892 63.200 -0.166 0.000 1.148 210 S HN 3.306 nan 8.310 nan 0.000 0.463 211 G N 1.389 110.109 108.800 -0.134 0.000 2.846 211 G HA2 -0.331 3.671 3.960 0.070 0.000 0.317 211 G HA3 -0.331 3.671 3.960 0.070 0.000 0.317 211 G C 0.835 175.787 174.900 0.086 0.000 1.210 211 G CA 1.384 46.476 45.100 -0.013 0.000 0.972 211 G HN 1.875 nan 8.290 nan 0.000 0.567 212 T N 1.389 115.935 114.554 -0.013 0.000 2.985 212 T HA 0.323 4.715 4.350 0.070 0.000 0.254 212 T C -0.194 174.566 174.700 0.100 0.000 1.021 212 T CA 0.790 62.954 62.100 0.107 0.000 0.957 212 T CB 0.272 69.175 68.868 0.058 0.000 1.047 212 T HN 0.534 nan 8.240 nan 0.000 0.511 213 D N 0.802 121.104 120.400 -0.164 0.000 2.629 213 D HA 0.471 5.153 4.640 0.070 0.000 0.250 213 D C -1.239 174.853 176.300 -0.346 0.000 1.126 213 D CA -0.276 53.671 54.000 -0.089 0.000 0.852 213 D CB 1.819 42.585 40.800 -0.056 0.000 1.335 213 D HN 0.140 nan 8.370 nan 0.000 0.518 214 F N 0.403 120.458 119.950 0.173 0.000 2.577 214 F HA 0.494 5.064 4.527 0.071 0.000 0.318 214 F C 0.519 176.548 175.800 0.382 0.000 1.065 214 F CA -0.655 57.502 58.000 0.260 0.000 0.929 214 F CB 2.460 41.630 39.000 0.284 0.000 1.237 214 F HN 0.072 nan 8.300 nan 0.000 0.468 215 T N 0.592 115.434 114.554 0.480 0.000 2.993 215 T HA 0.641 5.033 4.350 0.070 0.000 0.312 215 T C -1.646 172.956 174.700 -0.164 0.000 1.115 215 T CA -0.716 61.507 62.100 0.205 0.000 1.027 215 T CB 1.537 70.448 68.868 0.072 0.000 1.116 215 T HN 0.558 nan 8.240 nan 0.000 0.464 216 L N 2.098 122.938 121.223 -0.638 0.000 2.334 216 L HA 0.859 5.241 4.340 0.070 0.000 0.275 216 L C -0.482 176.202 176.870 -0.310 0.000 1.036 216 L CA 0.213 54.561 54.840 -0.820 0.000 0.807 216 L CB 2.047 43.202 42.059 -1.506 0.000 1.231 216 L HN 0.987 nan 8.230 nan 0.000 0.438 217 T N 5.745 120.148 114.554 -0.253 0.000 3.031 217 T HA 0.523 4.915 4.350 0.070 0.000 0.305 217 T C -0.508 174.034 174.700 -0.263 0.000 0.985 217 T CA -0.258 61.711 62.100 -0.219 0.000 1.008 217 T CB 0.556 69.317 68.868 -0.178 0.000 1.005 217 T HN 0.416 nan 8.240 nan 0.000 0.444 218 I N 3.135 123.496 120.570 -0.349 0.000 2.396 218 I HA 0.235 4.447 4.170 0.070 0.000 0.292 218 I C 1.969 177.892 176.117 -0.324 0.000 0.999 218 I CA -0.616 60.397 61.300 -0.478 0.000 1.310 218 I CB 1.786 39.425 38.000 -0.601 0.000 1.404 218 I HN 0.729 nan 8.210 nan 0.000 0.496 219 T N 2.857 117.246 114.554 -0.276 0.000 2.770 219 T HA -0.040 4.352 4.350 0.070 0.000 0.258 219 T C 0.790 175.381 174.700 -0.181 0.000 1.039 219 T CA 0.423 62.407 62.100 -0.193 0.000 1.143 219 T CB -0.083 68.698 68.868 -0.145 0.000 0.866 219 T HN 0.712 nan 8.240 nan 0.000 0.428 220 R N 1.230 121.612 120.500 -0.195 0.000 2.422 220 R HA 0.653 5.035 4.340 0.070 0.000 0.307 220 R C -1.362 174.816 176.300 -0.204 0.000 1.004 220 R CA -0.800 55.202 56.100 -0.165 0.000 0.882 220 R CB 1.180 31.410 30.300 -0.117 0.000 1.164 220 R HN 0.016 nan 8.270 nan 0.000 0.489 221 V N 3.549 123.335 119.914 -0.212 0.000 2.617 221 V HA -0.039 4.123 4.120 0.070 0.000 0.304 221 V C 0.609 176.563 176.094 -0.234 0.000 1.040 221 V CA 0.523 62.665 62.300 -0.264 0.000 1.149 221 V CB 0.100 31.780 31.823 -0.237 0.000 0.914 221 V HN 0.754 nan 8.190 nan 0.000 0.487 222 E N 6.271 126.304 120.200 -0.278 0.000 2.405 222 E HA 0.384 4.776 4.350 0.070 0.000 0.249 222 E C -1.766 174.677 176.600 -0.262 0.000 1.028 222 E CA -2.025 54.263 56.400 -0.186 0.000 0.897 222 E CB 0.397 30.032 29.700 -0.107 0.000 1.262 222 E HN 0.269 nan 8.360 nan 0.000 0.442 223 P HA -0.118 nan 4.420 nan 0.000 0.215 223 P C 0.948 178.262 177.300 0.023 0.000 1.157 223 P CA 1.333 64.460 63.100 0.045 0.000 0.859 223 P CB 0.233 31.988 31.700 0.093 0.000 0.786 224 E N -0.160 120.043 120.200 0.004 0.000 2.463 224 E HA -0.083 4.309 4.350 0.070 0.000 0.191 224 E C 0.015 176.635 176.600 0.034 0.000 1.083 224 E CA 0.579 57.008 56.400 0.050 0.000 0.872 224 E CB -0.818 28.918 29.700 0.059 0.000 0.966 224 E HN 0.174 nan 8.360 nan 0.000 0.491 225 D N 0.202 120.537 120.400 -0.108 0.000 2.340 225 D HA 0.059 4.742 4.640 0.070 0.000 0.220 225 D C -0.350 175.967 176.300 0.029 0.000 1.039 225 D CA 0.094 54.082 54.000 -0.020 0.000 0.866 225 D CB -0.341 40.358 40.800 -0.168 0.000 0.913 225 D HN 0.206 nan 8.370 nan 0.000 0.523 226 F N 1.064 121.115 119.950 0.169 0.000 2.434 226 F HA 0.456 5.025 4.527 0.070 0.000 0.358 226 F C 0.948 176.801 175.800 0.088 0.000 1.136 226 F CA -0.396 57.693 58.000 0.148 0.000 1.157 226 F CB 0.566 39.620 39.000 0.090 0.000 1.167 226 F HN -0.145 nan 8.300 nan 0.000 0.539 227 A N 3.097 126.069 122.820 0.252 0.000 2.552 227 A HA 0.701 5.063 4.320 0.070 0.000 0.308 227 A C -1.813 175.694 177.584 -0.128 0.000 1.114 227 A CA -0.876 51.157 52.037 -0.007 0.000 0.610 227 A CB 0.705 19.618 19.000 -0.145 0.000 1.402 227 A HN 0.466 nan 8.150 nan 0.000 0.563 228 L N 0.469 121.525 121.223 -0.278 0.000 2.307 228 L HA 0.573 4.955 4.340 0.070 0.000 0.282 228 L C -1.424 175.077 176.870 -0.614 0.000 1.051 228 L CA -0.358 54.301 54.840 -0.303 0.000 0.804 228 L CB 1.090 43.044 42.059 -0.175 0.000 1.197 228 L HN 0.651 nan 8.230 nan 0.000 0.431 229 Y N 2.070 122.204 120.300 -0.277 0.000 2.341 229 Y HA 0.474 5.066 4.550 0.070 0.000 0.338 229 Y C -0.822 174.938 175.900 -0.233 0.000 0.965 229 Y CA -0.552 57.402 58.100 -0.244 0.000 1.108 229 Y CB 1.300 39.376 38.460 -0.641 0.000 1.180 229 Y HN 0.292 nan 8.280 nan 0.000 0.458 230 Y N 2.083 122.583 120.300 0.333 0.000 2.409 230 Y HA 0.546 5.138 4.550 0.071 0.000 0.343 230 Y C 0.213 176.199 175.900 0.144 0.000 0.973 230 Y CA -1.227 57.052 58.100 0.297 0.000 1.064 230 Y CB 1.423 40.106 38.460 0.373 0.000 1.207 230 Y HN 0.756 nan 8.280 nan 0.000 0.452 231 c N 1.993 120.572 118.600 -0.036 0.000 2.349 231 c HA 0.857 5.469 4.570 0.070 0.000 0.361 231 c C -0.640 173.309 174.090 -0.236 0.000 1.189 231 c CA -0.497 55.450 56.329 -0.638 0.000 2.155 231 c CB 1.423 43.141 42.510 -1.320 0.000 2.336 231 c HN 0.927 nan 8.230 nan 0.000 0.540 232 Q N 0.869 120.461 119.800 -0.347 0.000 2.386 232 Q HA 0.565 4.947 4.340 0.070 0.000 0.274 232 Q C -2.158 173.711 176.000 -0.218 0.000 1.011 232 Q CA -0.419 55.206 55.803 -0.295 0.000 0.867 232 Q CB 2.476 30.984 28.738 -0.385 0.000 1.409 232 Q HN 0.794 nan 8.270 nan 0.000 0.395 233 V N 4.943 124.728 119.914 -0.214 0.000 2.370 233 V HA 0.459 4.621 4.120 0.070 0.000 0.283 233 V C -0.727 175.257 176.094 -0.185 0.000 1.023 233 V CA -0.380 61.787 62.300 -0.222 0.000 0.857 233 V CB 0.335 32.009 31.823 -0.249 0.000 0.985 233 V HN 0.696 nan 8.190 nan 0.000 0.443 234 Y N 3.028 123.158 120.300 -0.283 0.000 2.730 234 Y HA 1.065 5.657 4.550 0.070 0.000 0.325 234 Y C 0.533 176.153 175.900 -0.468 0.000 1.132 234 Y CA -0.302 57.566 58.100 -0.387 0.000 1.206 234 Y CB 1.766 40.219 38.460 -0.012 0.000 1.390 234 Y HN 0.815 nan 8.280 nan 0.000 0.555 235 G N -0.785 107.693 108.800 -0.537 0.000 2.455 235 G HA2 0.344 4.346 3.960 0.070 0.000 0.223 235 G HA3 0.344 4.346 3.960 0.070 0.000 0.223 235 G C -0.037 174.541 174.900 -0.536 0.000 1.226 235 G CA -0.188 44.638 45.100 -0.457 0.000 0.948 235 G HN 1.076 nan 8.290 nan 0.000 0.478 236 A N -1.382 121.018 122.820 -0.700 0.000 1.935 236 A HA 0.612 4.974 4.320 0.070 0.000 0.214 236 A C 1.969 179.377 177.584 -0.294 0.000 1.178 236 A CA 2.755 54.130 52.037 -1.104 0.000 0.640 236 A CB -0.477 17.824 19.000 -1.164 0.000 0.825 236 A HN 2.238 nan 8.150 nan 0.000 0.447 237 S N -2.166 113.369 115.700 -0.276 0.000 3.051 237 S HA 0.615 5.127 4.470 0.070 0.000 0.250 237 S C 0.251 174.721 174.600 -0.216 0.000 0.906 237 S CA 0.807 58.979 58.200 -0.047 0.000 1.234 237 S CB -0.440 62.775 63.200 0.025 0.000 1.175 237 S HN 1.288 nan 8.310 nan 0.000 0.635 238 S N 0.736 116.075 115.700 -0.603 0.000 2.720 238 S HA 0.720 5.232 4.470 0.070 0.000 0.278 238 S C -1.176 172.932 174.600 -0.820 0.000 1.172 238 S CA -0.338 57.575 58.200 -0.479 0.000 1.019 238 S CB 0.511 63.547 63.200 -0.274 0.000 1.049 238 S HN 0.360 nan 8.310 nan 0.000 0.483 239 Y N 2.190 122.288 120.300 -0.338 0.000 2.333 239 Y HA 0.566 5.158 4.550 0.070 0.000 0.324 239 Y C 0.439 176.322 175.900 -0.029 0.000 1.033 239 Y CA -0.951 56.986 58.100 -0.271 0.000 1.224 239 Y CB 1.853 40.035 38.460 -0.464 0.000 1.120 239 Y HN 0.635 nan 8.280 nan 0.000 0.457 240 T N -0.312 114.259 114.554 0.028 0.000 2.885 240 T HA 0.801 5.193 4.350 0.070 0.000 0.285 240 T C -0.862 173.869 174.700 0.051 0.000 1.019 240 T CA -0.634 61.566 62.100 0.167 0.000 1.010 240 T CB 1.203 70.145 68.868 0.123 0.000 1.022 240 T HN 0.171 nan 8.240 nan 0.000 0.466 241 F N 0.633 120.677 119.950 0.156 0.000 2.483 241 F HA 0.720 5.289 4.527 0.069 0.000 0.329 241 F C 1.193 177.094 175.800 0.169 0.000 1.064 241 F CA -0.528 57.570 58.000 0.163 0.000 0.986 241 F CB 1.593 40.718 39.000 0.209 0.000 1.218 241 F HN 0.997 nan 8.300 nan 0.000 0.484 242 G N 0.214 109.223 108.800 0.349 0.000 2.547 242 G HA2 0.289 4.291 3.960 0.070 0.000 0.291 242 G HA3 0.289 4.291 3.960 0.070 0.000 0.291 242 G C 0.341 175.477 174.900 0.393 0.000 1.211 242 G CA -0.476 44.795 45.100 0.285 0.000 0.950 242 G HN 0.644 nan 8.290 nan 0.000 0.504 243 Q N -0.274 119.703 119.800 0.295 0.000 2.435 243 Q HA 0.224 4.606 4.340 0.070 0.000 0.207 243 Q C 0.889 177.072 176.000 0.305 0.000 0.956 243 Q CA 0.989 56.968 55.803 0.293 0.000 0.917 243 Q CB -0.268 28.586 28.738 0.193 0.000 0.997 243 Q HN 1.744 nan 8.270 nan 0.000 0.497 244 G N 0.045 108.973 108.800 0.214 0.000 2.690 244 G HA2 -0.141 3.861 3.960 0.070 0.000 0.686 244 G HA3 -0.141 3.861 3.960 0.070 0.000 0.686 244 G C -0.944 173.951 174.900 -0.008 0.000 1.277 244 G CA -0.249 44.772 45.100 -0.132 0.000 0.799 244 G HN 0.219 nan 8.290 nan 0.000 0.613 245 T N 1.471 116.022 114.554 -0.005 0.000 2.937 245 T HA 0.485 4.877 4.350 0.070 0.000 0.297 245 T C 0.027 174.851 174.700 0.207 0.000 0.991 245 T CA -0.637 61.577 62.100 0.190 0.000 0.990 245 T CB 1.575 70.702 68.868 0.432 0.000 0.991 245 T HN 0.676 nan 8.240 nan 0.000 0.440 246 K N 3.291 123.798 120.400 0.179 0.000 2.276 246 K HA 0.378 4.740 4.320 0.070 0.000 0.285 246 K C -0.728 176.041 176.600 0.283 0.000 1.062 246 K CA -0.719 55.675 56.287 0.178 0.000 0.918 246 K CB 0.505 33.065 32.500 0.098 0.000 1.055 246 K HN 0.337 nan 8.250 nan 0.000 0.477 247 L N 5.970 127.431 121.223 0.397 0.000 2.270 247 L HA 0.186 4.568 4.340 0.070 0.000 0.286 247 L C -0.651 176.452 176.870 0.389 0.000 1.059 247 L CA 0.216 55.335 54.840 0.465 0.000 0.839 247 L CB 0.447 42.918 42.059 0.687 0.000 1.221 247 L HN 0.615 nan 8.230 nan 0.000 0.431 248 E N 4.323 124.636 120.200 0.189 0.000 2.227 248 E HA 0.500 4.892 4.350 0.070 0.000 0.268 248 E C -0.547 175.873 176.600 -0.301 0.000 0.907 248 E CA -1.055 55.306 56.400 -0.065 0.000 0.786 248 E CB 1.628 31.297 29.700 -0.051 0.000 1.191 248 E HN 0.502 nan 8.360 nan 0.000 0.411 249 R N 0.000 120.035 120.500 -0.775 0.000 2.786 249 R HA 0.000 4.382 4.340 0.070 0.000 0.208 249 R CA 0.000 55.699 56.100 -0.669 0.000 0.921 249 R CB 0.000 29.828 30.300 -0.787 0.000 0.687 249 R HN 0.000 nan 8.270 nan 0.000 0.535