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 2ww4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRTQWPSPAK LNLFLYITGQ RADGYHTLQT LFQFLDYGDT ISIELRDDGD DATA SEQUENCE IRLLTPVEGV EHEDNLIVRA ARLLMKTAAD SGRLPTGSGA NISIDKRLPM DATA SEQUENCE GGGLGGGSSN AATVLVALNH LWQCGLSMDE LAEMGLTLGA DVPVFVRGHA DATA SEQUENCE AFAEGVGEIL TPVDPPEKWY LVAHPGVSIP TPVIFKDPEL PRNTPKRSIE DATA SEQUENCE TLLKCEFSND CEVIARKRFR EVDAVLSWLL EYAPSRLTGT GACVFAEFDT DATA SEQUENCE ESEARQVLEQ APEWLNGFVA KGVNLSPLHR AML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 R N 0.876 121.396 120.500 0.033 0.000 2.343 2 R HA 0.822 5.159 4.340 -0.005 0.000 0.320 2 R C -1.186 175.127 176.300 0.021 0.000 0.956 2 R CA -0.181 55.942 56.100 0.038 0.000 0.836 2 R CB 1.076 31.388 30.300 0.021 0.000 1.151 2 R HN 0.809 nan 8.270 nan 0.000 0.450 3 T N 0.927 115.518 114.554 0.063 0.000 2.888 3 T HA 0.407 4.754 4.350 -0.005 0.000 0.284 3 T C -0.309 174.345 174.700 -0.077 0.000 1.017 3 T CA -0.932 61.144 62.100 -0.039 0.000 1.022 3 T CB 2.006 70.900 68.868 0.044 0.000 1.013 3 T HN 0.516 nan 8.240 nan 0.000 0.465 4 Q N 0.798 120.401 119.800 -0.329 0.000 2.309 4 Q HA 0.555 4.893 4.340 -0.005 0.000 0.264 4 Q C -1.649 174.034 176.000 -0.529 0.000 1.008 4 Q CA -0.694 54.964 55.803 -0.242 0.000 0.853 4 Q CB 2.120 30.756 28.738 -0.170 0.000 1.314 4 Q HN 0.740 nan 8.270 nan 0.000 0.448 5 W N 2.136 123.375 121.300 -0.102 0.000 2.884 5 W HA 0.360 5.018 4.660 -0.005 0.000 0.336 5 W C -2.513 173.930 176.519 -0.127 0.000 1.038 5 W CA -1.897 55.375 57.345 -0.122 0.000 1.247 5 W CB 1.150 30.529 29.460 -0.135 0.000 1.351 5 W HN 0.430 nan 8.180 nan 0.000 0.446 6 P HA 0.088 nan 4.420 nan 0.000 0.268 6 P C -0.051 177.236 177.300 -0.023 0.000 1.205 6 P CA 0.091 63.182 63.100 -0.014 0.000 0.771 6 P CB 1.199 32.871 31.700 -0.045 0.000 0.858 7 S N 3.020 118.674 115.700 -0.077 0.000 2.259 7 S HA 0.402 4.869 4.470 -0.005 0.000 0.181 7 S C -2.607 171.909 174.600 -0.139 0.000 1.589 7 S CA -1.768 56.348 58.200 -0.140 0.000 1.234 7 S CB 0.040 63.144 63.200 -0.160 0.000 1.119 7 S HN 0.229 nan 8.310 nan 0.000 0.458 8 P HA 0.384 nan 4.420 nan 0.000 0.276 8 P C -0.404 176.998 177.300 0.170 0.000 1.252 8 P CA -0.436 62.697 63.100 0.057 0.000 0.802 8 P CB 0.786 32.551 31.700 0.109 0.000 1.035 9 A N 2.026 124.998 122.820 0.253 0.000 2.313 9 A HA 0.499 4.816 4.320 -0.005 0.000 0.261 9 A C 0.279 178.138 177.584 0.459 0.000 1.090 9 A CA 0.069 52.306 52.037 0.334 0.000 0.807 9 A CB -0.141 19.056 19.000 0.328 0.000 1.055 9 A HN 0.608 nan 8.150 nan 0.000 0.492 10 K N -0.323 120.314 120.400 0.396 0.000 2.400 10 K HA 0.821 5.138 4.320 -0.005 0.000 0.246 10 K C -1.336 175.267 176.600 0.006 0.000 0.995 10 K CA -0.494 55.897 56.287 0.173 0.000 0.840 10 K CB 1.206 33.756 32.500 0.084 0.000 1.293 10 K HN 0.419 nan 8.250 nan 0.000 0.445 11 L N 1.375 122.477 121.223 -0.202 0.000 2.354 11 L HA 0.457 4.794 4.340 -0.005 0.000 0.269 11 L C -1.045 175.610 176.870 -0.358 0.000 1.005 11 L CA -1.234 53.378 54.840 -0.380 0.000 0.819 11 L CB 2.104 43.626 42.059 -0.894 0.000 1.311 11 L HN 0.681 nan 8.230 nan 0.000 0.423 12 N N 2.799 121.308 118.700 -0.318 0.000 2.439 12 N HA 0.162 4.899 4.740 -0.005 0.000 0.243 12 N C 0.767 176.102 175.510 -0.292 0.000 1.088 12 N CA -0.492 52.294 53.050 -0.440 0.000 0.940 12 N CB 0.866 39.111 38.487 -0.403 0.000 1.180 12 N HN 0.453 nan 8.380 nan 0.000 0.505 13 L N 1.299 122.301 121.223 -0.368 0.000 2.141 13 L HA 0.042 4.380 4.340 -0.005 0.000 0.209 13 L C 0.435 177.284 176.870 -0.035 0.000 1.094 13 L CA 1.391 56.190 54.840 -0.069 0.000 0.763 13 L CB -1.357 40.688 42.059 -0.025 0.000 0.908 13 L HN 0.511 nan 8.230 nan 0.000 0.437 14 F N -1.804 117.903 119.950 -0.405 0.000 2.643 14 F HA 0.708 5.233 4.527 -0.005 0.000 0.314 14 F C -1.087 174.336 175.800 -0.629 0.000 1.096 14 F CA -2.001 55.662 58.000 -0.562 0.000 0.953 14 F CB 1.625 40.136 39.000 -0.815 0.000 1.345 14 F HN -0.247 nan 8.300 nan 0.000 0.468 15 L N 2.806 123.760 121.223 -0.448 0.000 2.661 15 L HA 0.518 4.855 4.340 -0.005 0.000 0.263 15 L C -2.299 174.315 176.870 -0.428 0.000 0.956 15 L CA -0.354 54.269 54.840 -0.363 0.000 0.918 15 L CB 1.400 43.322 42.059 -0.229 0.000 1.280 15 L HN 0.742 nan 8.230 nan 0.000 0.416 16 Y N 4.941 125.315 120.300 0.125 0.000 2.364 16 Y HA 0.527 5.074 4.550 -0.005 0.000 0.340 16 Y C 0.073 176.006 175.900 0.056 0.000 0.975 16 Y CA -1.048 57.093 58.100 0.068 0.000 1.089 16 Y CB 1.942 40.428 38.460 0.043 0.000 1.192 16 Y HN 0.316 nan 8.280 nan 0.000 0.454 17 I N 3.355 124.042 120.570 0.195 0.000 2.297 17 I HA 0.139 4.306 4.170 -0.005 0.000 0.291 17 I C 0.891 177.078 176.117 0.117 0.000 1.033 17 I CA -0.114 61.262 61.300 0.127 0.000 1.253 17 I CB 1.220 39.280 38.000 0.101 0.000 1.396 17 I HN 0.811 nan 8.210 nan 0.000 0.476 18 T N 1.286 115.897 114.554 0.096 0.000 3.051 18 T HA 0.342 4.689 4.350 -0.005 0.000 0.255 18 T C 0.755 175.485 174.700 0.051 0.000 1.085 18 T CA 0.197 62.339 62.100 0.071 0.000 1.109 18 T CB 0.501 69.409 68.868 0.067 0.000 0.921 18 T HN 0.722 nan 8.240 nan 0.000 0.488 19 G N -0.312 108.518 108.800 0.050 0.000 2.451 19 G HA2 0.514 4.471 3.960 -0.005 0.000 0.292 19 G HA3 0.514 4.471 3.960 -0.005 0.000 0.292 19 G C -2.401 172.490 174.900 -0.015 0.000 1.427 19 G CA -0.876 44.238 45.100 0.024 0.000 0.792 19 G HN 0.375 nan 8.290 nan 0.000 0.498 20 Q N -0.027 119.728 119.800 -0.075 0.000 2.305 20 Q HA 0.504 4.841 4.340 -0.005 0.000 0.271 20 Q C -0.282 175.632 176.000 -0.143 0.000 1.046 20 Q CA -0.751 54.910 55.803 -0.236 0.000 0.798 20 Q CB 1.920 30.438 28.738 -0.367 0.000 1.286 20 Q HN 0.628 nan 8.270 nan 0.000 0.435 21 R N 1.123 121.548 120.500 -0.126 0.000 2.583 21 R HA 0.412 4.749 4.340 -0.005 0.000 0.268 21 R C 0.960 177.223 176.300 -0.061 0.000 1.101 21 R CA 0.406 56.474 56.100 -0.054 0.000 1.180 21 R CB 0.432 30.730 30.300 -0.003 0.000 1.128 21 R HN 0.804 nan 8.270 nan 0.000 0.568 22 A N 1.316 124.116 122.820 -0.033 0.000 1.972 22 A HA -0.194 4.123 4.320 -0.005 0.000 0.219 22 A C 1.451 179.019 177.584 -0.026 0.000 1.169 22 A CA 1.945 53.966 52.037 -0.028 0.000 0.635 22 A CB -0.545 18.446 19.000 -0.015 0.000 0.810 22 A HN 0.872 nan 8.150 nan 0.000 0.446 23 D N -1.899 118.490 120.400 -0.019 0.000 2.363 23 D HA 0.207 4.844 4.640 -0.005 0.000 0.226 23 D C 1.204 177.499 176.300 -0.009 0.000 1.020 23 D CA 1.173 55.169 54.000 -0.007 0.000 0.892 23 D CB -0.528 40.271 40.800 -0.001 0.000 0.900 23 D HN 0.817 nan 8.370 nan 0.000 0.531 24 G N -0.390 108.377 108.800 -0.054 0.000 2.213 24 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.236 24 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.236 24 G C -0.045 174.729 174.900 -0.209 0.000 0.991 24 G CA 0.054 45.087 45.100 -0.112 0.000 0.629 24 G HN 0.490 nan 8.290 nan 0.000 0.517 25 Y N 2.318 122.478 120.300 -0.234 0.000 2.442 25 Y HA 0.528 5.076 4.550 -0.005 0.000 0.330 25 Y C 0.828 176.519 175.900 -0.348 0.000 1.129 25 Y CA -0.152 57.805 58.100 -0.237 0.000 1.365 25 Y CB 0.456 38.837 38.460 -0.131 0.000 1.233 25 Y HN 0.342 nan 8.280 nan 0.000 0.529 26 H N 2.234 120.767 119.070 -0.896 0.000 2.489 26 H HA 0.267 4.820 4.556 -0.005 0.000 0.322 26 H C -0.050 174.890 175.328 -0.646 0.000 1.091 26 H CA -0.370 55.284 56.048 -0.656 0.000 1.291 26 H CB 0.914 30.257 29.762 -0.698 0.000 1.436 26 H HN 0.628 nan 8.280 nan 0.000 0.480 27 T N 2.161 116.615 114.554 -0.167 0.000 2.882 27 T HA 0.601 4.948 4.350 -0.005 0.000 0.287 27 T C -0.077 174.608 174.700 -0.023 0.000 0.992 27 T CA -0.925 61.137 62.100 -0.063 0.000 1.076 27 T CB 0.727 69.603 68.868 0.015 0.000 0.961 27 T HN 0.312 nan 8.240 nan 0.000 0.490 28 L N 1.359 122.578 121.223 -0.006 0.000 2.333 28 L HA 0.549 4.886 4.340 -0.005 0.000 0.263 28 L C -0.146 176.746 176.870 0.036 0.000 1.014 28 L CA -1.135 53.719 54.840 0.023 0.000 0.820 28 L CB 2.346 44.403 42.059 -0.003 0.000 1.352 28 L HN 0.614 nan 8.230 nan 0.000 0.421 29 Q N 1.025 120.898 119.800 0.121 0.000 2.327 29 Q HA 0.539 4.876 4.340 -0.005 0.000 0.270 29 Q C -1.071 175.085 176.000 0.260 0.000 1.022 29 Q CA -0.298 55.616 55.803 0.185 0.000 0.773 29 Q CB 2.772 31.775 28.738 0.441 0.000 1.251 29 Q HN 0.609 nan 8.270 nan 0.000 0.457 30 T N 1.753 116.304 114.554 -0.004 0.000 2.894 30 T HA 0.538 4.885 4.350 -0.005 0.000 0.309 30 T C -2.061 172.235 174.700 -0.674 0.000 1.208 30 T CA -0.570 61.316 62.100 -0.358 0.000 1.016 30 T CB 1.298 69.850 68.868 -0.527 0.000 1.192 30 T HN 0.383 nan 8.240 nan 0.000 0.491 31 L N 4.582 125.032 121.223 -1.288 0.000 2.305 31 L HA 0.726 5.063 4.340 -0.005 0.000 0.284 31 L C -1.547 174.829 176.870 -0.823 0.000 1.013 31 L CA -0.467 53.756 54.840 -1.028 0.000 0.819 31 L CB 0.267 41.437 42.059 -1.482 0.000 1.227 31 L HN 0.602 nan 8.230 nan 0.000 0.417 32 F N 3.770 123.446 119.950 -0.458 0.000 2.404 32 F HA 0.596 5.121 4.527 -0.005 0.000 0.339 32 F C 0.387 175.857 175.800 -0.550 0.000 1.105 32 F CA -0.140 57.555 58.000 -0.508 0.000 1.087 32 F CB 1.403 40.054 39.000 -0.580 0.000 1.143 32 F HN 0.498 nan 8.300 nan 0.000 0.491 33 Q N 2.617 122.195 119.800 -0.371 0.000 2.397 33 Q HA 0.511 4.848 4.340 -0.005 0.000 0.275 33 Q C -1.545 174.185 176.000 -0.450 0.000 1.090 33 Q CA -0.787 54.754 55.803 -0.437 0.000 0.809 33 Q CB 1.789 30.387 28.738 -0.233 0.000 1.362 33 Q HN 0.495 nan 8.270 nan 0.000 0.431 34 F N 1.205 121.093 119.950 -0.102 0.000 2.378 34 F HA 0.391 4.915 4.527 -0.005 0.000 0.319 34 F C 0.141 175.928 175.800 -0.022 0.000 1.155 34 F CA -0.515 57.461 58.000 -0.040 0.000 1.157 34 F CB 0.518 39.510 39.000 -0.013 0.000 1.252 34 F HN 0.327 nan 8.300 nan 0.000 0.550 35 L N 1.085 122.461 121.223 0.255 0.000 2.322 35 L HA 0.270 4.608 4.340 -0.005 0.000 0.279 35 L C -0.118 176.877 176.870 0.208 0.000 1.036 35 L CA -0.764 54.198 54.840 0.204 0.000 0.807 35 L CB 1.116 43.328 42.059 0.255 0.000 1.226 35 L HN 0.495 nan 8.230 nan 0.000 0.433 36 D N 2.346 122.828 120.400 0.138 0.000 2.688 36 D HA 0.123 4.760 4.640 -0.005 0.000 0.228 36 D C -1.322 175.106 176.300 0.214 0.000 1.116 36 D CA 0.440 54.505 54.000 0.107 0.000 1.023 36 D CB -0.465 40.345 40.800 0.017 0.000 1.100 36 D HN 0.336 nan 8.370 nan 0.000 0.487 37 Y N -0.306 120.025 120.300 0.051 0.000 2.457 37 Y HA 0.477 5.025 4.550 -0.005 0.000 0.322 37 Y C -0.263 175.640 175.900 0.006 0.000 1.218 37 Y CA 0.042 58.160 58.100 0.029 0.000 1.116 37 Y CB 0.733 39.242 38.460 0.083 0.000 1.335 37 Y HN 0.196 nan 8.280 nan 0.000 0.452 38 G N 3.411 111.861 108.800 -0.582 0.000 2.404 38 G HA2 0.207 4.164 3.960 -0.005 0.000 0.253 38 G HA3 0.207 4.164 3.960 -0.005 0.000 0.253 38 G C -1.892 172.789 174.900 -0.366 0.000 1.253 38 G CA -0.633 44.240 45.100 -0.377 0.000 0.917 38 G HN 0.485 nan 8.290 nan 0.000 0.480 39 D N 0.377 120.647 120.400 -0.216 0.000 2.340 39 D HA 0.653 5.290 4.640 -0.005 0.000 0.251 39 D C -0.232 175.986 176.300 -0.137 0.000 1.080 39 D CA 0.327 54.223 54.000 -0.174 0.000 0.971 39 D CB 1.487 42.205 40.800 -0.136 0.000 1.137 39 D HN 0.304 nan 8.370 nan 0.000 0.475 40 T N 0.756 115.246 114.554 -0.107 0.000 2.848 40 T HA 0.523 4.870 4.350 -0.005 0.000 0.285 40 T C 0.024 174.705 174.700 -0.033 0.000 0.995 40 T CA -0.508 61.552 62.100 -0.066 0.000 0.970 40 T CB 0.805 69.630 68.868 -0.072 0.000 0.976 40 T HN 0.136 nan 8.240 nan 0.000 0.441 41 I N 2.624 123.203 120.570 0.016 0.000 2.362 41 I HA 0.365 4.532 4.170 -0.005 0.000 0.289 41 I C 0.106 176.294 176.117 0.119 0.000 0.994 41 I CA -0.560 60.759 61.300 0.032 0.000 1.158 41 I CB 1.650 39.647 38.000 -0.005 0.000 1.315 41 I HN 0.510 nan 8.210 nan 0.000 0.451 42 S N 7.112 122.856 115.700 0.074 0.000 2.489 42 S HA 0.663 5.130 4.470 -0.005 0.000 0.291 42 S C -0.311 174.344 174.600 0.093 0.000 1.151 42 S CA -0.514 57.746 58.200 0.100 0.000 1.082 42 S CB 1.441 64.665 63.200 0.040 0.000 1.019 42 S HN 0.352 nan 8.310 nan 0.000 0.492 43 I N 2.232 122.889 120.570 0.144 0.000 2.498 43 I HA 0.412 4.579 4.170 -0.005 0.000 0.290 43 I C -0.240 175.933 176.117 0.094 0.000 1.032 43 I CA -0.402 60.951 61.300 0.087 0.000 1.073 43 I CB 2.012 40.036 38.000 0.040 0.000 1.251 43 I HN 0.478 nan 8.210 nan 0.000 0.426 44 E N 6.021 126.262 120.200 0.067 0.000 2.199 44 E HA 0.484 4.831 4.350 -0.005 0.000 0.265 44 E C -1.121 175.531 176.600 0.086 0.000 0.882 44 E CA -0.792 55.651 56.400 0.072 0.000 0.759 44 E CB 2.685 32.419 29.700 0.057 0.000 1.148 44 E HN 0.436 nan 8.360 nan 0.000 0.412 45 L N 3.244 124.529 121.223 0.103 0.000 2.439 45 L HA 0.291 4.628 4.340 -0.005 0.000 0.269 45 L C 0.583 177.527 176.870 0.124 0.000 1.179 45 L CA 0.261 55.191 54.840 0.150 0.000 0.828 45 L CB 0.389 42.546 42.059 0.163 0.000 1.106 45 L HN 0.336 nan 8.230 nan 0.000 0.467 46 R N 0.945 121.532 120.500 0.144 0.000 2.832 46 R HA 0.272 4.609 4.340 -0.005 0.000 0.271 46 R C -0.528 175.804 176.300 0.053 0.000 0.996 46 R CA -0.716 55.435 56.100 0.084 0.000 0.977 46 R CB 1.470 31.817 30.300 0.078 0.000 1.168 46 R HN 0.645 nan 8.270 nan 0.000 0.482 47 D N -0.722 119.690 120.400 0.019 0.000 2.479 47 D HA -0.044 4.593 4.640 -0.005 0.000 0.218 47 D C 0.104 176.385 176.300 -0.032 0.000 1.177 47 D CA -0.068 53.925 54.000 -0.012 0.000 0.830 47 D CB 0.260 41.057 40.800 -0.005 0.000 1.014 47 D HN 0.540 nan 8.370 nan 0.000 0.503 48 D N -0.639 119.746 120.400 -0.024 0.000 2.395 48 D HA 0.205 4.842 4.640 -0.005 0.000 0.213 48 D C 1.647 177.919 176.300 -0.047 0.000 1.110 48 D CA 0.196 54.178 54.000 -0.031 0.000 0.835 48 D CB 0.000 40.791 40.800 -0.015 0.000 0.965 48 D HN 0.203 nan 8.370 nan 0.000 0.505 49 G N 0.277 109.034 108.800 -0.071 0.000 2.179 49 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.260 49 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.260 49 G C -0.086 174.779 174.900 -0.057 0.000 0.977 49 G CA 0.199 45.236 45.100 -0.105 0.000 0.641 49 G HN 0.560 nan 8.290 nan 0.000 0.533 50 D N 0.331 120.724 120.400 -0.011 0.000 2.339 50 D HA 0.518 5.155 4.640 -0.005 0.000 0.245 50 D C 0.381 176.725 176.300 0.074 0.000 1.115 50 D CA -0.358 53.657 54.000 0.025 0.000 0.917 50 D CB 0.412 41.228 40.800 0.026 0.000 1.192 50 D HN 0.037 nan 8.370 nan 0.000 0.428 51 I N 3.324 123.954 120.570 0.099 0.000 2.410 51 I HA 0.315 4.482 4.170 -0.005 0.000 0.286 51 I C -0.037 176.175 176.117 0.158 0.000 1.009 51 I CA -0.484 60.902 61.300 0.142 0.000 1.111 51 I CB 1.174 39.264 38.000 0.150 0.000 1.262 51 I HN 0.289 nan 8.210 nan 0.000 0.443 52 R N 5.169 125.757 120.500 0.146 0.000 2.480 52 R HA 0.498 4.835 4.340 -0.005 0.000 0.306 52 R C -0.945 175.451 176.300 0.161 0.000 0.958 52 R CA -1.051 55.168 56.100 0.198 0.000 0.861 52 R CB 2.811 33.181 30.300 0.117 0.000 1.171 52 R HN 0.316 nan 8.270 nan 0.000 0.445 53 L N 4.870 126.223 121.223 0.217 0.000 2.261 53 L HA 0.222 4.559 4.340 -0.005 0.000 0.289 53 L C 0.365 177.304 176.870 0.114 0.000 1.059 53 L CA 0.246 55.124 54.840 0.064 0.000 0.816 53 L CB 0.674 42.669 42.059 -0.106 0.000 1.191 53 L HN 0.763 nan 8.230 nan 0.000 0.431 54 L N 3.026 124.287 121.223 0.064 0.000 2.418 54 L HA 0.081 4.418 4.340 -0.005 0.000 0.218 54 L C 0.584 177.476 176.870 0.037 0.000 1.125 54 L CA 0.561 55.433 54.840 0.052 0.000 0.835 54 L CB -0.501 41.578 42.059 0.035 0.000 0.953 54 L HN 0.778 nan 8.230 nan 0.000 0.454 55 T N -1.874 112.694 114.554 0.024 0.000 2.893 55 T HA 0.477 4.824 4.350 -0.005 0.000 0.324 55 T C -2.560 172.146 174.700 0.009 0.000 1.082 55 T CA -2.071 60.035 62.100 0.010 0.000 0.983 55 T CB 1.139 70.004 68.868 -0.006 0.000 1.005 55 T HN -0.217 nan 8.240 nan 0.000 0.475 56 P HA 0.300 nan 4.420 nan 0.000 0.268 56 P C -0.560 176.740 177.300 -0.000 0.000 1.205 56 P CA -0.514 62.598 63.100 0.019 0.000 0.771 56 P CB 0.646 32.362 31.700 0.027 0.000 0.858 57 V N 2.873 122.782 119.914 -0.007 0.000 2.427 57 V HA 0.128 4.245 4.120 -0.005 0.000 0.286 57 V C 0.663 176.754 176.094 -0.006 0.000 1.034 57 V CA -0.709 61.583 62.300 -0.014 0.000 0.893 57 V CB 1.002 32.809 31.823 -0.025 0.000 0.982 57 V HN 0.587 nan 8.190 nan 0.000 0.452 58 E N 3.578 123.774 120.200 -0.006 0.000 3.072 58 E HA 0.085 4.432 4.350 -0.005 0.000 0.241 58 E C 1.259 177.860 176.600 0.002 0.000 0.962 58 E CA 1.158 57.557 56.400 -0.002 0.000 0.955 58 E CB -0.241 29.456 29.700 -0.005 0.000 0.899 58 E HN 1.098 nan 8.360 nan 0.000 0.547 59 G N 2.650 111.453 108.800 0.006 0.000 2.148 59 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.254 59 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.254 59 G C -0.067 174.839 174.900 0.011 0.000 0.981 59 G CA 0.150 45.255 45.100 0.009 0.000 0.670 59 G HN 0.516 nan 8.290 nan 0.000 0.528 60 V N 1.054 120.974 119.914 0.009 0.000 2.444 60 V HA 0.476 4.593 4.120 -0.005 0.000 0.294 60 V C 0.376 176.479 176.094 0.016 0.000 1.022 60 V CA -1.427 60.877 62.300 0.008 0.000 0.850 60 V CB 1.815 33.636 31.823 -0.004 0.000 0.992 60 V HN 0.283 nan 8.190 nan 0.000 0.426 61 E N 2.491 122.706 120.200 0.025 0.000 2.408 61 E HA 0.034 4.381 4.350 -0.005 0.000 0.259 61 E C 1.068 177.704 176.600 0.060 0.000 1.110 61 E CA -0.070 56.359 56.400 0.049 0.000 0.929 61 E CB 0.692 30.421 29.700 0.047 0.000 0.971 61 E HN 0.747 nan 8.360 nan 0.000 0.438 62 H N 2.454 121.525 119.070 0.001 0.000 2.265 62 H HA -0.166 4.388 4.556 -0.003 0.000 0.293 62 H C 0.930 176.259 175.328 0.002 0.000 1.089 62 H CA 1.840 57.889 56.048 0.001 0.000 1.244 62 H CB 0.608 30.372 29.762 0.002 0.000 1.355 62 H HN 0.403 nan 8.280 nan 0.000 0.485 63 E N 0.121 120.395 120.200 0.123 0.000 2.435 63 E HA -0.047 4.300 4.350 -0.005 0.000 0.195 63 E C 1.134 177.738 176.600 0.007 0.000 1.029 63 E CA 0.293 56.732 56.400 0.065 0.000 0.865 63 E CB 0.080 29.848 29.700 0.114 0.000 0.833 63 E HN 0.565 nan 8.360 nan 0.000 0.510 64 D N 0.341 120.743 120.400 0.004 0.000 2.350 64 D HA -0.037 4.601 4.640 -0.005 0.000 0.213 64 D C 0.576 176.860 176.300 -0.027 0.000 1.031 64 D CA 0.066 54.064 54.000 -0.004 0.000 0.861 64 D CB -0.010 40.797 40.800 0.010 0.000 0.926 64 D HN -0.009 nan 8.370 nan 0.000 0.520 65 N N 1.323 119.987 118.700 -0.060 0.000 2.483 65 N HA 0.006 4.743 4.740 -0.005 0.000 0.264 65 N C 1.275 176.737 175.510 -0.080 0.000 1.197 65 N CA -0.022 52.981 53.050 -0.079 0.000 0.927 65 N CB 1.051 39.463 38.487 -0.125 0.000 1.065 65 N HN 0.049 nan 8.380 nan 0.000 0.461 66 L N 4.099 125.284 121.223 -0.062 0.000 2.265 66 L HA -0.153 4.184 4.340 -0.005 0.000 0.215 66 L C 2.029 178.850 176.870 -0.082 0.000 1.117 66 L CA 0.728 55.533 54.840 -0.059 0.000 0.782 66 L CB -0.132 41.898 42.059 -0.048 0.000 0.914 66 L HN 0.648 nan 8.230 nan 0.000 0.441 67 I N -1.104 119.405 120.570 -0.101 0.000 2.163 67 I HA -0.248 3.919 4.170 -0.005 0.000 0.240 67 I C 2.371 178.417 176.117 -0.118 0.000 1.081 67 I CA 1.104 62.334 61.300 -0.117 0.000 1.353 67 I CB -0.294 37.633 38.000 -0.122 0.000 1.054 67 I HN -0.009 nan 8.210 nan 0.000 0.407 68 V N 0.689 120.515 119.914 -0.146 0.000 2.358 68 V HA -0.212 3.905 4.120 -0.005 0.000 0.246 68 V C 2.541 178.595 176.094 -0.067 0.000 1.047 68 V CA 1.637 63.851 62.300 -0.143 0.000 1.035 68 V CB -0.809 30.842 31.823 -0.287 0.000 0.658 68 V HN 0.343 nan 8.190 nan 0.000 0.452 69 R N 0.255 120.719 120.500 -0.061 0.000 2.091 69 R HA -0.143 4.194 4.340 -0.005 0.000 0.238 69 R C 2.439 178.727 176.300 -0.021 0.000 1.136 69 R CA 1.593 57.676 56.100 -0.028 0.000 0.959 69 R CB -0.588 29.697 30.300 -0.025 0.000 0.856 69 R HN 0.544 nan 8.270 nan 0.000 0.437 70 A N 1.088 123.885 122.820 -0.040 0.000 1.898 70 A HA -0.043 4.274 4.320 -0.005 0.000 0.216 70 A C 2.361 179.928 177.584 -0.029 0.000 1.181 70 A CA 1.491 53.503 52.037 -0.042 0.000 0.620 70 A CB -0.511 18.445 19.000 -0.074 0.000 0.819 70 A HN 0.385 nan 8.150 nan 0.000 0.442 71 A N -0.083 122.718 122.820 -0.032 0.000 1.877 71 A HA -0.161 4.156 4.320 -0.005 0.000 0.216 71 A C 2.245 179.908 177.584 0.131 0.000 1.186 71 A CA 1.479 53.531 52.037 0.024 0.000 0.620 71 A CB -0.473 18.538 19.000 0.020 0.000 0.822 71 A HN 0.518 nan 8.150 nan 0.000 0.443 72 R N -1.272 119.276 120.500 0.079 0.000 2.148 72 R HA -0.060 4.277 4.340 -0.005 0.000 0.227 72 R C 2.009 178.346 176.300 0.062 0.000 1.103 72 R CA 1.229 57.375 56.100 0.076 0.000 0.983 72 R CB -0.423 29.905 30.300 0.047 0.000 0.874 72 R HN 0.498 nan 8.270 nan 0.000 0.451 73 L N 0.817 122.068 121.223 0.046 0.000 2.095 73 L HA -0.075 4.263 4.340 -0.005 0.000 0.204 73 L C 2.014 178.915 176.870 0.051 0.000 1.080 73 L CA 1.323 56.184 54.840 0.034 0.000 0.759 73 L CB -0.562 41.507 42.059 0.016 0.000 0.914 73 L HN 0.062 nan 8.230 nan 0.000 0.439 74 L N -0.382 120.886 121.223 0.076 0.000 1.989 74 L HA -0.239 4.098 4.340 -0.005 0.000 0.211 74 L C 2.554 179.523 176.870 0.165 0.000 1.071 74 L CA 2.508 57.418 54.840 0.117 0.000 0.749 74 L CB -0.746 41.390 42.059 0.128 0.000 0.890 74 L HN 0.477 nan 8.230 nan 0.000 0.431 75 M N -0.760 118.970 119.600 0.217 0.000 2.082 75 M HA -0.290 4.187 4.480 -0.005 0.000 0.258 75 M C 2.385 178.688 176.300 0.004 0.000 1.069 75 M CA 2.262 57.608 55.300 0.077 0.000 1.102 75 M CB -0.331 32.275 32.600 0.010 0.000 1.336 75 M HN 0.344 nan 8.290 nan 0.000 0.404 76 K N -0.942 119.469 120.400 0.019 0.000 2.057 76 K HA -0.145 4.172 4.320 -0.005 0.000 0.207 76 K C 1.553 178.156 176.600 0.005 0.000 1.049 76 K CA 2.012 58.300 56.287 0.002 0.000 0.931 76 K CB -0.176 32.328 32.500 0.008 0.000 0.714 76 K HN 0.394 nan 8.250 nan 0.000 0.440 77 T N 0.689 115.256 114.554 0.022 0.000 2.812 77 T HA -0.016 4.331 4.350 -0.005 0.000 0.264 77 T C 1.868 176.579 174.700 0.018 0.000 1.042 77 T CA 1.108 63.219 62.100 0.019 0.000 1.140 77 T CB -0.149 68.734 68.868 0.025 0.000 0.870 77 T HN 0.384 nan 8.240 nan 0.000 0.445 78 A N 1.660 124.498 122.820 0.031 0.000 1.873 78 A HA 0.186 4.503 4.320 -0.005 0.000 0.215 78 A C 2.663 180.241 177.584 -0.009 0.000 1.186 78 A CA 1.781 53.832 52.037 0.023 0.000 0.616 78 A CB -1.205 17.827 19.000 0.054 0.000 0.823 78 A HN 0.482 nan 8.150 nan 0.000 0.442 79 A N 0.004 122.806 122.820 -0.030 0.000 1.940 79 A HA -0.214 4.104 4.320 -0.005 0.000 0.219 79 A C 1.668 179.235 177.584 -0.029 0.000 1.176 79 A CA 2.040 54.049 52.037 -0.046 0.000 0.631 79 A CB -0.582 18.381 19.000 -0.063 0.000 0.814 79 A HN 0.464 nan 8.150 nan 0.000 0.446 80 D N -0.454 119.935 120.400 -0.018 0.000 2.317 80 D HA -0.024 4.613 4.640 -0.005 0.000 0.211 80 D C 1.674 177.969 176.300 -0.009 0.000 0.966 80 D CA 1.312 55.304 54.000 -0.013 0.000 0.876 80 D CB -0.076 40.718 40.800 -0.009 0.000 0.927 80 D HN 0.566 nan 8.370 nan 0.000 0.519 81 S N -1.072 114.624 115.700 -0.006 0.000 2.575 81 S HA 0.382 4.849 4.470 -0.005 0.000 0.237 81 S C 1.461 176.058 174.600 -0.005 0.000 0.975 81 S CA 0.092 58.291 58.200 -0.003 0.000 0.960 81 S CB 0.327 63.528 63.200 0.003 0.000 0.822 81 S HN 0.188 nan 8.310 nan 0.000 0.472 82 G N 1.969 110.762 108.800 -0.012 0.000 2.249 82 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.273 82 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.273 82 G C 0.397 175.289 174.900 -0.013 0.000 1.036 82 G CA 0.278 45.369 45.100 -0.016 0.000 0.824 82 G HN 0.585 nan 8.290 nan 0.000 0.504 83 R N -1.323 119.171 120.500 -0.010 0.000 2.662 83 R HA 0.386 4.723 4.340 -0.005 0.000 0.396 83 R C -0.125 176.174 176.300 -0.002 0.000 1.096 83 R CA -0.425 55.675 56.100 0.001 0.000 1.081 83 R CB 0.631 30.941 30.300 0.016 0.000 1.382 83 R HN 0.281 nan 8.270 nan 0.000 0.580 84 L N 1.572 122.771 121.223 -0.038 0.000 2.342 84 L HA 0.510 4.847 4.340 -0.005 0.000 0.276 84 L C -2.544 174.258 176.870 -0.114 0.000 0.997 84 L CA -2.106 52.679 54.840 -0.091 0.000 0.838 84 L CB 1.248 43.215 42.059 -0.153 0.000 1.224 84 L HN -0.127 nan 8.230 nan 0.000 0.416 85 P HA 0.145 nan 4.420 nan 0.000 0.268 85 P C -0.570 176.642 177.300 -0.147 0.000 1.205 85 P CA -0.148 62.891 63.100 -0.100 0.000 0.771 85 P CB 0.295 31.954 31.700 -0.069 0.000 0.858 86 T N 2.311 116.801 114.554 -0.107 0.000 2.905 86 T HA 0.262 4.609 4.350 -0.005 0.000 0.299 86 T C 1.453 176.077 174.700 -0.126 0.000 1.024 86 T CA 1.636 63.671 62.100 -0.108 0.000 1.151 86 T CB -0.381 68.444 68.868 -0.072 0.000 0.987 86 T HN 0.835 nan 8.240 nan 0.000 0.535 87 G N 3.175 111.886 108.800 -0.148 0.000 2.199 87 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.254 87 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.254 87 G C 0.453 175.226 174.900 -0.212 0.000 0.982 87 G CA 0.056 45.071 45.100 -0.141 0.000 0.632 87 G HN 0.820 nan 8.290 nan 0.000 0.529 88 S N 1.063 116.544 115.700 -0.366 0.000 2.596 88 S HA 0.472 4.939 4.470 -0.005 0.000 0.298 88 S C 0.820 175.027 174.600 -0.655 0.000 1.255 88 S CA 0.840 58.626 58.200 -0.690 0.000 1.083 88 S CB 0.937 63.387 63.200 -1.250 0.000 0.837 88 S HN 1.632 nan 8.310 nan 0.000 0.499 89 G N 0.936 109.624 108.800 -0.187 0.000 2.663 89 G HA2 0.806 4.763 3.960 -0.005 0.000 0.299 89 G HA3 0.806 4.763 3.960 -0.005 0.000 0.299 89 G C -1.726 173.449 174.900 0.458 0.000 1.372 89 G CA -0.153 45.027 45.100 0.134 0.000 0.781 89 G HN 1.022 nan 8.290 nan 0.000 0.491 90 A N -0.204 122.808 122.820 0.319 0.000 2.582 90 A HA 0.694 5.011 4.320 -0.005 0.000 0.297 90 A C -1.594 176.067 177.584 0.128 0.000 1.059 90 A CA -0.761 51.409 52.037 0.222 0.000 0.705 90 A CB 1.515 20.616 19.000 0.168 0.000 1.279 90 A HN 0.538 nan 8.150 nan 0.000 0.404 91 N N 0.559 119.311 118.700 0.087 0.000 2.456 91 N HA 0.733 5.470 4.740 -0.005 0.000 0.288 91 N C -0.932 174.601 175.510 0.038 0.000 1.059 91 N CA -0.058 53.030 53.050 0.063 0.000 0.946 91 N CB 1.022 39.542 38.487 0.054 0.000 1.150 91 N HN 0.567 nan 8.380 nan 0.000 0.479 92 I N 0.664 121.249 120.570 0.025 0.000 2.499 92 I HA 0.354 4.521 4.170 -0.005 0.000 0.288 92 I C -0.512 175.604 176.117 -0.001 0.000 1.048 92 I CA -0.595 60.702 61.300 -0.006 0.000 1.062 92 I CB 1.856 39.830 38.000 -0.043 0.000 1.238 92 I HN 0.210 nan 8.210 nan 0.000 0.426 93 S N 6.398 122.097 115.700 -0.002 0.000 2.521 93 S HA 0.614 5.081 4.470 -0.005 0.000 0.295 93 S C -0.678 173.912 174.600 -0.017 0.000 1.098 93 S CA -0.539 57.658 58.200 -0.005 0.000 0.999 93 S CB 2.356 65.558 63.200 0.003 0.000 1.034 93 S HN 0.559 nan 8.310 nan 0.000 0.483 94 I N 2.328 122.881 120.570 -0.028 0.000 2.389 94 I HA 0.352 4.519 4.170 -0.005 0.000 0.288 94 I C -1.130 174.961 176.117 -0.043 0.000 0.999 94 I CA -0.662 60.613 61.300 -0.041 0.000 1.129 94 I CB 1.130 39.096 38.000 -0.056 0.000 1.288 94 I HN 0.567 nan 8.210 nan 0.000 0.444 95 D N 6.870 127.239 120.400 -0.051 0.000 2.402 95 D HA 0.098 4.736 4.640 -0.005 0.000 0.235 95 D C -0.422 175.829 176.300 -0.083 0.000 1.226 95 D CA -0.154 53.809 54.000 -0.062 0.000 0.918 95 D CB 0.550 41.310 40.800 -0.067 0.000 1.043 95 D HN 0.247 nan 8.370 nan 0.000 0.506 96 K N 3.039 123.395 120.400 -0.073 0.000 2.263 96 K HA 0.308 4.625 4.320 -0.005 0.000 0.282 96 K C 0.657 177.203 176.600 -0.090 0.000 1.089 96 K CA -0.256 55.984 56.287 -0.079 0.000 0.907 96 K CB 0.478 32.944 32.500 -0.056 0.000 1.148 96 K HN 0.323 nan 8.250 nan 0.000 0.470 97 R N 2.741 123.163 120.500 -0.131 0.000 2.254 97 R HA 0.286 4.623 4.340 -0.005 0.000 0.193 97 R C 0.033 176.278 176.300 -0.092 0.000 0.929 97 R CA -0.089 55.920 56.100 -0.151 0.000 1.038 97 R CB 0.266 30.382 30.300 -0.306 0.000 1.009 97 R HN 0.426 nan 8.270 nan 0.000 0.512 98 L N 3.465 124.647 121.223 -0.068 0.000 2.397 98 L HA 0.223 4.560 4.340 -0.005 0.000 0.271 98 L C -1.781 175.120 176.870 0.051 0.000 1.148 98 L CA -1.968 52.885 54.840 0.021 0.000 0.825 98 L CB 0.299 42.370 42.059 0.021 0.000 1.117 98 L HN -0.052 nan 8.230 nan 0.000 0.456 99 P HA 0.018 nan 4.420 nan 0.000 0.271 99 P C -0.822 176.538 177.300 0.101 0.000 1.244 99 P CA -0.310 62.863 63.100 0.122 0.000 0.793 99 P CB 0.522 32.395 31.700 0.289 0.000 0.984 100 M N 0.806 120.453 119.600 0.079 0.000 2.143 100 M HA 0.281 4.758 4.480 -0.005 0.000 0.348 100 M C 1.312 177.669 176.300 0.096 0.000 1.375 100 M CA 0.617 55.955 55.300 0.064 0.000 1.124 100 M CB -0.400 32.221 32.600 0.036 0.000 1.669 100 M HN 0.885 nan 8.290 nan 0.000 0.469 101 G N 2.977 111.824 108.800 0.078 0.000 2.527 101 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.262 101 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.262 101 G C 0.641 175.586 174.900 0.074 0.000 1.153 101 G CA 0.316 45.454 45.100 0.064 0.000 0.954 101 G HN 1.451 nan 8.290 nan 0.000 0.552 102 G N -1.024 107.791 108.800 0.025 0.000 2.302 102 G HA2 0.297 4.255 3.960 -0.005 0.000 0.263 102 G HA3 0.297 4.255 3.960 -0.005 0.000 0.263 102 G C 1.790 176.646 174.900 -0.074 0.000 0.995 102 G CA 1.370 46.413 45.100 -0.096 0.000 0.622 102 G HN 3.059 nan 8.290 nan 0.000 0.538 103 G N -0.997 107.802 108.800 -0.003 0.000 2.141 103 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.231 103 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.231 103 G C 0.867 175.807 174.900 0.065 0.000 0.984 103 G CA 0.846 45.955 45.100 0.016 0.000 0.660 103 G HN 1.327 nan 8.290 nan 0.000 0.525 104 L N 0.086 121.370 121.223 0.103 0.000 2.585 104 L HA 0.418 4.755 4.340 -0.005 0.000 0.226 104 L C 2.109 179.108 176.870 0.215 0.000 1.113 104 L CA 0.643 55.577 54.840 0.157 0.000 0.876 104 L CB 0.069 42.245 42.059 0.195 0.000 1.072 104 L HN 0.984 nan 8.230 nan 0.000 0.468 105 G N 0.276 109.192 108.800 0.193 0.000 2.176 105 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.252 105 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.252 105 G C 0.936 175.894 174.900 0.097 0.000 1.024 105 G CA 0.241 45.486 45.100 0.241 0.000 0.755 105 G HN 0.454 nan 8.290 nan 0.000 0.507 106 G N 0.230 109.056 108.800 0.042 0.000 2.418 106 G HA2 0.138 4.095 3.960 -0.005 0.000 0.217 106 G HA3 0.138 4.095 3.960 -0.005 0.000 0.217 106 G C 1.792 176.626 174.900 -0.110 0.000 1.158 106 G CA 1.737 46.806 45.100 -0.053 0.000 0.771 106 G HN 1.394 nan 8.290 nan 0.000 0.545 107 G N 0.466 109.237 108.800 -0.049 0.000 2.404 107 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.215 107 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.215 107 G C 2.123 176.976 174.900 -0.079 0.000 1.174 107 G CA 1.363 46.431 45.100 -0.053 0.000 0.780 107 G HN 0.403 nan 8.290 nan 0.000 0.537 108 S N 0.276 115.952 115.700 -0.039 0.000 2.370 108 S HA -0.150 4.317 4.470 -0.005 0.000 0.226 108 S C 2.599 177.053 174.600 -0.243 0.000 1.033 108 S CA 1.525 59.714 58.200 -0.018 0.000 1.011 108 S CB -0.349 62.956 63.200 0.176 0.000 0.852 108 S HN 0.417 nan 8.310 nan 0.000 0.457 109 S N 1.553 116.858 115.700 -0.658 0.000 2.356 109 S HA -0.130 4.337 4.470 -0.005 0.000 0.223 109 S C 1.648 175.948 174.600 -0.500 0.000 1.032 109 S CA 1.536 59.039 58.200 -1.162 0.000 1.005 109 S CB -0.650 61.737 63.200 -1.354 0.000 0.867 109 S HN 0.615 nan 8.310 nan 0.000 0.449 110 N N 1.032 119.539 118.700 -0.322 0.000 2.061 110 N HA -0.142 4.595 4.740 -0.005 0.000 0.193 110 N C 2.043 177.445 175.510 -0.179 0.000 1.030 110 N CA 1.208 54.134 53.050 -0.207 0.000 0.856 110 N CB -0.350 38.046 38.487 -0.151 0.000 1.023 110 N HN 0.500 nan 8.380 nan 0.000 0.424 111 A N 1.215 123.943 122.820 -0.153 0.000 1.902 111 A HA -0.009 4.308 4.320 -0.005 0.000 0.217 111 A C 2.367 179.883 177.584 -0.114 0.000 1.181 111 A CA 1.671 53.640 52.037 -0.114 0.000 0.623 111 A CB -0.866 18.092 19.000 -0.069 0.000 0.818 111 A HN 0.360 nan 8.150 nan 0.000 0.443 112 A N -1.042 121.715 122.820 -0.104 0.000 1.877 112 A HA -0.107 4.210 4.320 -0.005 0.000 0.216 112 A C 2.314 179.835 177.584 -0.106 0.000 1.186 112 A CA 2.352 54.360 52.037 -0.048 0.000 0.620 112 A CB -1.358 17.689 19.000 0.078 0.000 0.822 112 A HN 0.418 nan 8.150 nan 0.000 0.443 113 T N -0.320 114.143 114.554 -0.152 0.000 2.788 113 T HA -0.113 4.234 4.350 -0.005 0.000 0.268 113 T C 1.871 176.390 174.700 -0.302 0.000 1.044 113 T CA 1.546 63.535 62.100 -0.185 0.000 1.139 113 T CB -0.388 68.393 68.868 -0.146 0.000 0.867 113 T HN 0.163 nan 8.240 nan 0.000 0.454 114 V N 1.408 121.159 119.914 -0.270 0.000 2.295 114 V HA -0.120 3.997 4.120 -0.005 0.000 0.246 114 V C 2.466 178.345 176.094 -0.357 0.000 1.049 114 V CA 1.474 63.578 62.300 -0.327 0.000 1.024 114 V CB -0.660 31.022 31.823 -0.235 0.000 0.648 114 V HN 0.433 nan 8.190 nan 0.000 0.447 115 L N -0.560 120.515 121.223 -0.247 0.000 2.017 115 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 115 L C 2.486 179.204 176.870 -0.253 0.000 1.073 115 L CA 1.278 55.994 54.840 -0.207 0.000 0.745 115 L CB -0.707 41.285 42.059 -0.113 0.000 0.894 115 L HN 0.182 nan 8.230 nan 0.000 0.432 116 V N -0.013 119.746 119.914 -0.259 0.000 2.261 116 V HA -0.289 3.828 4.120 -0.005 0.000 0.246 116 V C 2.745 178.562 176.094 -0.462 0.000 1.047 116 V CA 1.865 64.000 62.300 -0.275 0.000 1.015 116 V CB -0.899 30.784 31.823 -0.234 0.000 0.642 116 V HN 0.481 nan 8.190 nan 0.000 0.446 117 A N -0.329 122.021 122.820 -0.783 0.000 1.877 117 A HA -0.163 4.154 4.320 -0.005 0.000 0.216 117 A C 2.200 179.267 177.584 -0.862 0.000 1.186 117 A CA 1.901 53.091 52.037 -1.412 0.000 0.620 117 A CB -0.570 17.148 19.000 -2.136 0.000 0.822 117 A HN 0.501 nan 8.150 nan 0.000 0.443 118 L N -0.692 120.077 121.223 -0.757 0.000 2.156 118 L HA -0.138 4.199 4.340 -0.005 0.000 0.208 118 L C 2.443 178.960 176.870 -0.588 0.000 1.095 118 L CA 1.275 55.565 54.840 -0.918 0.000 0.770 118 L CB -0.560 40.741 42.059 -1.264 0.000 0.914 118 L HN 0.524 nan 8.230 nan 0.000 0.439 119 N N 0.052 118.558 118.700 -0.324 0.000 2.104 119 N HA -0.288 4.449 4.740 -0.005 0.000 0.190 119 N C 1.937 177.416 175.510 -0.050 0.000 1.024 119 N CA 1.779 54.764 53.050 -0.108 0.000 0.853 119 N CB -0.068 38.375 38.487 -0.073 0.000 1.008 119 N HN 0.370 nan 8.380 nan 0.000 0.424 120 H N -0.389 118.574 119.070 -0.179 0.000 2.299 120 H HA 0.072 4.625 4.556 -0.005 0.000 0.302 120 H C 1.939 177.244 175.328 -0.039 0.000 1.078 120 H CA 1.849 57.849 56.048 -0.080 0.000 1.323 120 H CB -0.350 29.383 29.762 -0.049 0.000 1.381 120 H HN 0.224 nan 8.280 nan 0.000 0.498 121 L N -1.079 120.020 121.223 -0.208 0.000 2.109 121 L HA -0.136 4.202 4.340 -0.005 0.000 0.207 121 L C 1.791 178.640 176.870 -0.036 0.000 1.086 121 L CA 0.537 55.265 54.840 -0.187 0.000 0.760 121 L CB -0.308 41.669 42.059 -0.137 0.000 0.910 121 L HN 0.433 nan 8.230 nan 0.000 0.437 122 W N -0.000 121.243 121.300 -0.094 0.000 3.047 122 W HA 0.057 4.715 4.660 -0.003 0.000 0.250 122 W C 0.919 177.393 176.519 -0.074 0.000 1.314 122 W CA -0.179 57.123 57.345 -0.073 0.000 1.540 122 W CB -0.741 28.684 29.460 -0.059 0.000 1.127 122 W HN 0.330 nan 8.180 nan 0.000 0.679 123 Q N -1.755 118.105 119.800 0.099 0.000 2.493 123 Q HA -0.242 4.095 4.340 -0.005 0.000 0.278 123 Q C 1.130 177.169 176.000 0.064 0.000 1.216 123 Q CA 0.653 56.478 55.803 0.037 0.000 0.875 123 Q CB -2.023 26.723 28.738 0.014 0.000 1.262 123 Q HN 0.225 nan 8.270 nan 0.000 0.468 124 C N -0.940 118.419 119.300 0.099 0.000 2.435 124 C HA 0.037 4.494 4.460 -0.005 0.000 0.279 124 C C 1.912 176.933 174.990 0.051 0.000 1.321 124 C CA 0.774 59.843 59.018 0.086 0.000 1.752 124 C CB -0.983 26.831 27.740 0.122 0.000 1.959 124 C HN 0.976 nan 8.230 nan 0.000 0.500 125 G N 0.121 108.948 108.800 0.044 0.000 2.176 125 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.252 125 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.252 125 G C -0.200 174.719 174.900 0.032 0.000 1.024 125 G CA -0.100 45.021 45.100 0.035 0.000 0.755 125 G HN 0.414 nan 8.290 nan 0.000 0.507 126 L N 1.579 122.821 121.223 0.032 0.000 2.456 126 L HA 0.467 4.804 4.340 -0.005 0.000 0.272 126 L C 1.579 178.464 176.870 0.025 0.000 1.189 126 L CA 0.790 55.646 54.840 0.026 0.000 0.846 126 L CB 0.933 43.007 42.059 0.025 0.000 1.111 126 L HN 0.555 nan 8.230 nan 0.000 0.475 127 S N 2.590 118.305 115.700 0.024 0.000 2.608 127 S HA 0.158 4.625 4.470 -0.005 0.000 0.261 127 S C 1.190 175.807 174.600 0.028 0.000 1.314 127 S CA -0.521 57.696 58.200 0.027 0.000 0.992 127 S CB 0.384 63.599 63.200 0.024 0.000 0.935 127 S HN 0.637 nan 8.310 nan 0.000 0.564 128 M N 0.646 120.269 119.600 0.037 0.000 2.202 128 M HA -0.137 4.340 4.480 -0.005 0.000 0.262 128 M C 1.273 177.594 176.300 0.035 0.000 1.063 128 M CA 1.519 56.847 55.300 0.046 0.000 1.097 128 M CB -0.612 32.028 32.600 0.066 0.000 1.382 128 M HN 0.711 nan 8.290 nan 0.000 0.413 129 D N 0.241 120.658 120.400 0.028 0.000 2.117 129 D HA -0.151 4.486 4.640 -0.005 0.000 0.197 129 D C 1.811 178.120 176.300 0.016 0.000 0.987 129 D CA 1.329 55.341 54.000 0.020 0.000 0.829 129 D CB -0.248 40.562 40.800 0.017 0.000 0.961 129 D HN 0.478 nan 8.370 nan 0.000 0.460 130 E N 0.224 120.434 120.200 0.016 0.000 2.072 130 E HA -0.065 4.282 4.350 -0.005 0.000 0.191 130 E C 2.423 179.030 176.600 0.012 0.000 0.985 130 E CA 0.312 56.719 56.400 0.013 0.000 0.801 130 E CB 0.003 29.711 29.700 0.014 0.000 0.750 130 E HN 0.246 nan 8.360 nan 0.000 0.452 131 L N 0.536 121.767 121.223 0.013 0.000 2.056 131 L HA -0.157 4.180 4.340 -0.005 0.000 0.207 131 L C 2.594 179.471 176.870 0.012 0.000 1.078 131 L CA 0.929 55.774 54.840 0.008 0.000 0.749 131 L CB -0.476 41.586 42.059 0.005 0.000 0.901 131 L HN 0.152 nan 8.230 nan 0.000 0.433 132 A N -0.248 122.583 122.820 0.019 0.000 1.933 132 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 132 A C 2.147 179.736 177.584 0.008 0.000 1.175 132 A CA 1.542 53.589 52.037 0.016 0.000 0.628 132 A CB -0.387 18.622 19.000 0.016 0.000 0.814 132 A HN 0.409 nan 8.150 nan 0.000 0.444 133 E N -0.744 119.459 120.200 0.006 0.000 2.012 133 E HA -0.216 4.131 4.350 -0.005 0.000 0.197 133 E C 2.146 178.746 176.600 -0.001 0.000 1.007 133 E CA 1.572 57.972 56.400 0.001 0.000 0.816 133 E CB -0.260 29.441 29.700 0.001 0.000 0.762 133 E HN 0.597 nan 8.360 nan 0.000 0.451 134 M N -0.113 119.488 119.600 0.001 0.000 2.088 134 M HA -0.211 4.266 4.480 -0.005 0.000 0.256 134 M C 2.437 178.737 176.300 0.000 0.000 1.071 134 M CA 1.940 57.241 55.300 0.001 0.000 1.097 134 M CB -0.767 31.834 32.600 0.002 0.000 1.315 134 M HN 0.292 nan 8.290 nan 0.000 0.406 135 G N -0.132 108.670 108.800 0.003 0.000 2.442 135 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.219 135 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.219 135 G C 1.313 176.222 174.900 0.014 0.000 1.141 135 G CA 0.612 45.716 45.100 0.008 0.000 0.763 135 G HN 0.352 nan 8.290 nan 0.000 0.554 136 L N 1.862 123.091 121.223 0.010 0.000 2.201 136 L HA 0.004 4.341 4.340 -0.005 0.000 0.212 136 L C 3.049 179.921 176.870 0.004 0.000 1.105 136 L CA 2.361 57.208 54.840 0.012 0.000 0.775 136 L CB -0.841 41.219 42.059 0.002 0.000 0.913 136 L HN 0.373 nan 8.230 nan 0.000 0.440 137 T N -3.865 110.686 114.554 -0.004 0.000 3.007 137 T HA -0.131 4.216 4.350 -0.005 0.000 0.270 137 T C 1.750 176.452 174.700 0.003 0.000 1.107 137 T CA 1.448 63.543 62.100 -0.008 0.000 1.118 137 T CB -0.350 68.512 68.868 -0.010 0.000 0.889 137 T HN 0.400 nan 8.240 nan 0.000 0.506 138 L N -0.112 121.117 121.223 0.010 0.000 2.316 138 L HA 0.482 4.819 4.340 -0.005 0.000 0.207 138 L C 1.405 178.293 176.870 0.030 0.000 1.070 138 L CA 0.241 55.089 54.840 0.013 0.000 0.820 138 L CB -0.030 42.030 42.059 0.001 0.000 0.992 138 L HN 0.474 nan 8.230 nan 0.000 0.466 139 G N -1.812 107.014 108.800 0.043 0.000 2.746 139 G HA2 0.476 4.433 3.960 -0.005 0.000 0.297 139 G HA3 0.476 4.433 3.960 -0.005 0.000 0.297 139 G C 0.259 175.215 174.900 0.093 0.000 1.426 139 G CA 0.080 45.223 45.100 0.072 0.000 0.989 139 G HN -0.045 nan 8.290 nan 0.000 0.520 140 A N 0.811 123.710 122.820 0.132 0.000 1.986 140 A HA -0.016 4.301 4.320 -0.005 0.000 0.220 140 A C 1.472 179.139 177.584 0.139 0.000 1.171 140 A CA 2.151 54.286 52.037 0.163 0.000 0.640 140 A CB -0.053 19.083 19.000 0.226 0.000 0.811 140 A HN 0.479 nan 8.150 nan 0.000 0.451 141 D N -1.095 119.384 120.400 0.132 0.000 2.395 141 D HA 0.191 4.828 4.640 -0.005 0.000 0.213 141 D C 1.572 177.901 176.300 0.048 0.000 1.110 141 D CA 0.110 54.133 54.000 0.038 0.000 0.835 141 D CB 0.402 41.280 40.800 0.129 0.000 0.965 141 D HN 0.210 nan 8.370 nan 0.000 0.505 142 V N 1.666 121.644 119.914 0.107 0.000 2.407 142 V HA -0.156 3.961 4.120 -0.005 0.000 0.248 142 V C -0.613 175.530 176.094 0.083 0.000 1.055 142 V CA 1.549 63.937 62.300 0.147 0.000 1.049 142 V CB -1.318 30.552 31.823 0.077 0.000 0.662 142 V HN 0.146 nan 8.190 nan 0.000 0.455 143 P HA -0.143 nan 4.420 nan 0.000 0.216 143 P C 2.053 179.296 177.300 -0.095 0.000 1.150 143 P CA 1.277 64.357 63.100 -0.034 0.000 0.837 143 P CB -0.075 31.598 31.700 -0.045 0.000 0.786 144 V N -1.589 118.147 119.914 -0.297 0.000 2.407 144 V HA -0.236 3.881 4.120 -0.005 0.000 0.248 144 V C 1.971 177.966 176.094 -0.165 0.000 1.055 144 V CA 1.810 63.861 62.300 -0.415 0.000 1.049 144 V CB -1.129 30.082 31.823 -1.020 0.000 0.662 144 V HN -0.095 nan 8.190 nan 0.000 0.455 145 F N -0.318 119.632 119.950 0.001 0.000 2.146 145 F HA -0.076 4.448 4.527 -0.004 0.000 0.298 145 F C 2.348 178.199 175.800 0.085 0.000 1.096 145 F CA 1.834 59.891 58.000 0.096 0.000 1.275 145 F CB -0.955 38.069 39.000 0.039 0.000 1.008 145 F HN 0.001 nan 8.300 nan 0.000 0.480 146 V N 0.130 120.185 119.914 0.235 0.000 2.343 146 V HA -0.273 3.844 4.120 -0.005 0.000 0.247 146 V C 2.317 178.558 176.094 0.246 0.000 1.051 146 V CA 1.913 64.333 62.300 0.201 0.000 1.036 146 V CB -0.538 31.346 31.823 0.102 0.000 0.654 146 V HN 0.255 nan 8.190 nan 0.000 0.451 147 R N -0.390 120.170 120.500 0.099 0.000 2.200 147 R HA 0.158 4.495 4.340 -0.005 0.000 0.208 147 R C 1.762 177.923 176.300 -0.231 0.000 1.033 147 R CA 0.740 56.858 56.100 0.029 0.000 1.000 147 R CB -0.080 30.229 30.300 0.015 0.000 0.906 147 R HN 0.608 nan 8.270 nan 0.000 0.462 148 G N 0.794 109.386 108.800 -0.346 0.000 2.143 148 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.249 148 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.249 148 G C -0.248 174.544 174.900 -0.181 0.000 0.981 148 G CA 0.266 44.860 45.100 -0.844 0.000 0.665 148 G HN 0.477 nan 8.290 nan 0.000 0.528 149 H N 0.015 119.120 119.070 0.058 0.000 2.717 149 H HA 0.668 5.221 4.556 -0.005 0.000 0.366 149 H C 0.569 175.933 175.328 0.060 0.000 1.132 149 H CA 0.020 56.159 56.048 0.152 0.000 1.180 149 H CB 1.691 31.469 29.762 0.026 0.000 1.678 149 H HN 0.659 nan 8.280 nan 0.000 0.537 150 A N 2.400 125.069 122.820 -0.251 0.000 2.603 150 A HA 0.414 4.731 4.320 -0.005 0.000 0.235 150 A C -0.195 177.429 177.584 0.066 0.000 1.035 150 A CA 0.942 52.827 52.037 -0.253 0.000 0.755 150 A CB -0.429 18.432 19.000 -0.230 0.000 0.954 150 A HN 0.819 nan 8.150 nan 0.000 0.511 151 A N 1.706 124.524 122.820 -0.004 0.000 2.589 151 A HA 0.571 4.888 4.320 -0.005 0.000 0.296 151 A C -0.969 176.696 177.584 0.135 0.000 1.062 151 A CA -0.541 51.553 52.037 0.096 0.000 0.686 151 A CB 0.694 19.726 19.000 0.053 0.000 1.282 151 A HN 1.585 nan 8.150 nan 0.000 0.404 152 F N 2.352 122.299 119.950 -0.005 0.000 2.411 152 F HA 0.673 5.197 4.527 -0.005 0.000 0.355 152 F C 0.286 176.110 175.800 0.041 0.000 1.117 152 F CA -0.669 57.316 58.000 -0.025 0.000 1.139 152 F CB 0.936 39.962 39.000 0.043 0.000 1.120 152 F HN 0.847 nan 8.300 nan 0.000 0.493 153 A N 6.710 129.300 122.820 -0.383 0.000 2.318 153 A HA 0.686 5.003 4.320 -0.005 0.000 0.324 153 A C -0.632 176.665 177.584 -0.478 0.000 1.170 153 A CA -0.384 51.481 52.037 -0.286 0.000 0.810 153 A CB 0.800 19.872 19.000 0.120 0.000 1.198 153 A HN 0.896 nan 8.150 nan 0.000 0.484 154 E N 1.722 121.706 120.200 -0.360 0.000 2.334 154 E HA 0.729 5.076 4.350 -0.005 0.000 0.200 154 E C 0.688 177.236 176.600 -0.086 0.000 0.855 154 E CA -0.586 55.669 56.400 -0.240 0.000 0.882 154 E CB -0.064 29.455 29.700 -0.302 0.000 1.993 154 E HN 1.880 nan 8.360 nan 0.000 0.412 155 G N 0.021 108.798 108.800 -0.039 0.000 2.583 155 G HA2 -0.335 3.623 3.960 -0.005 0.000 0.292 155 G HA3 -0.335 3.623 3.960 -0.005 0.000 0.292 155 G C 0.699 175.629 174.900 0.050 0.000 1.203 155 G CA 1.226 46.330 45.100 0.006 0.000 0.987 155 G HN 1.303 nan 8.290 nan 0.000 0.554 156 V N -1.893 118.062 119.914 0.067 0.000 3.110 156 V HA 0.647 4.764 4.120 -0.005 0.000 0.368 156 V C 1.641 177.816 176.094 0.136 0.000 1.332 156 V CA 1.034 63.425 62.300 0.151 0.000 1.287 156 V CB -0.417 31.445 31.823 0.065 0.000 1.277 156 V HN 2.904 nan 8.190 nan 0.000 0.502 157 G N 1.403 110.254 108.800 0.085 0.000 2.159 157 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.227 157 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.227 157 G C 0.786 175.704 174.900 0.030 0.000 0.986 157 G CA 0.449 45.596 45.100 0.078 0.000 0.651 157 G HN 0.763 nan 8.290 nan 0.000 0.523 158 E N 0.398 120.605 120.200 0.012 0.000 2.364 158 E HA 0.144 4.491 4.350 -0.005 0.000 0.196 158 E C 1.077 177.670 176.600 -0.011 0.000 0.990 158 E CA 0.028 56.426 56.400 -0.002 0.000 0.886 158 E CB 0.058 29.756 29.700 -0.003 0.000 0.866 158 E HN 0.553 nan 8.360 nan 0.000 0.493 159 I N 2.682 123.239 120.570 -0.021 0.000 2.281 159 I HA 0.237 4.404 4.170 -0.005 0.000 0.293 159 I C -0.341 175.745 176.117 -0.052 0.000 1.085 159 I CA -0.374 60.908 61.300 -0.030 0.000 1.257 159 I CB 0.471 38.451 38.000 -0.033 0.000 1.430 159 I HN -0.053 nan 8.210 nan 0.000 0.489 160 L N 6.382 127.592 121.223 -0.022 0.000 2.325 160 L HA 0.462 4.799 4.340 -0.005 0.000 0.281 160 L C -0.175 176.715 176.870 0.034 0.000 1.004 160 L CA -0.302 54.533 54.840 -0.008 0.000 0.823 160 L CB 1.940 43.991 42.059 -0.013 0.000 1.236 160 L HN 0.449 nan 8.230 nan 0.000 0.415 161 T N 3.730 118.337 114.554 0.087 0.000 2.770 161 T HA 0.383 4.730 4.350 -0.005 0.000 0.283 161 T C -2.521 172.256 174.700 0.129 0.000 0.988 161 T CA -1.451 60.724 62.100 0.125 0.000 0.957 161 T CB 1.567 70.564 68.868 0.215 0.000 0.930 161 T HN 0.221 nan 8.240 nan 0.000 0.443 162 P HA 0.298 nan 4.420 nan 0.000 0.266 162 P C -0.892 176.463 177.300 0.092 0.000 1.195 162 P CA -0.228 62.900 63.100 0.047 0.000 0.768 162 P CB 0.556 32.155 31.700 -0.167 0.000 0.838 163 V N 2.365 122.389 119.914 0.183 0.000 3.114 163 V HA 0.337 4.454 4.120 -0.005 0.000 0.308 163 V C -0.631 175.604 176.094 0.236 0.000 1.168 163 V CA -0.486 61.910 62.300 0.161 0.000 1.015 163 V CB 2.695 34.595 31.823 0.129 0.000 1.050 163 V HN 0.429 nan 8.190 nan 0.000 0.433 164 D N 2.912 123.416 120.400 0.174 0.000 2.502 164 D HA 0.307 4.944 4.640 -0.005 0.000 0.301 164 D C -2.478 173.888 176.300 0.111 0.000 1.202 164 D CA -0.736 53.362 54.000 0.163 0.000 0.878 164 D CB 1.553 42.449 40.800 0.160 0.000 1.062 164 D HN 0.366 nan 8.370 nan 0.000 0.499 165 P HA 0.238 nan 4.420 nan 0.000 0.273 165 P C -2.720 174.632 177.300 0.087 0.000 1.250 165 P CA -1.318 61.854 63.100 0.120 0.000 0.793 165 P CB -0.158 31.634 31.700 0.154 0.000 1.011 166 P HA 0.064 nan 4.420 nan 0.000 0.264 166 P C -0.260 177.070 177.300 0.049 0.000 1.193 166 P CA 0.544 63.675 63.100 0.052 0.000 0.763 166 P CB 0.027 31.746 31.700 0.033 0.000 0.810 167 E N 3.168 123.379 120.200 0.018 0.000 1.852 167 E HA 0.053 4.400 4.350 -0.005 0.000 0.276 167 E C 0.047 176.589 176.600 -0.096 0.000 1.163 167 E CA -0.127 56.260 56.400 -0.023 0.000 1.117 167 E CB -0.017 29.660 29.700 -0.038 0.000 1.124 167 E HN 0.340 nan 8.360 nan 0.000 0.458 168 K N 0.670 120.986 120.400 -0.140 0.000 2.118 168 K HA 0.243 4.560 4.320 -0.005 0.000 0.240 168 K C -0.499 175.800 176.600 -0.502 0.000 1.035 168 K CA -0.277 55.843 56.287 -0.278 0.000 0.899 168 K CB 0.667 32.927 32.500 -0.400 0.000 1.085 168 K HN 0.195 nan 8.250 nan 0.000 0.498 169 W N 0.753 121.837 121.300 -0.361 0.000 2.417 169 W HA 0.303 4.960 4.660 -0.005 0.000 0.317 169 W C -0.808 175.501 176.519 -0.350 0.000 1.121 169 W CA -0.033 57.164 57.345 -0.246 0.000 1.208 169 W CB 0.697 30.126 29.460 -0.051 0.000 1.253 169 W HN 0.347 nan 8.180 nan 0.000 0.533 170 Y N 2.914 123.424 120.300 0.349 0.000 2.409 170 Y HA 0.467 5.014 4.550 -0.005 0.000 0.343 170 Y C -0.264 175.746 175.900 0.183 0.000 0.973 170 Y CA -1.296 56.970 58.100 0.276 0.000 1.064 170 Y CB 1.367 39.883 38.460 0.093 0.000 1.207 170 Y HN 0.164 nan 8.280 nan 0.000 0.452 171 L N 4.348 125.797 121.223 0.377 0.000 2.255 171 L HA 0.597 4.934 4.340 -0.005 0.000 0.289 171 L C -1.279 175.605 176.870 0.023 0.000 1.046 171 L CA -0.675 54.237 54.840 0.120 0.000 0.816 171 L CB 0.274 42.436 42.059 0.171 0.000 1.197 171 L HN 0.475 nan 8.230 nan 0.000 0.427 172 V N 5.439 125.140 119.914 -0.356 0.000 2.350 172 V HA 0.580 4.697 4.120 -0.005 0.000 0.276 172 V C 0.467 176.362 176.094 -0.331 0.000 1.028 172 V CA -0.411 61.639 62.300 -0.417 0.000 0.860 172 V CB 1.126 32.407 31.823 -0.903 0.000 0.990 172 V HN 0.863 nan 8.190 nan 0.000 0.453 173 A N 3.716 126.484 122.820 -0.087 0.000 2.325 173 A HA 0.692 5.009 4.320 -0.005 0.000 0.333 173 A C -0.533 177.093 177.584 0.070 0.000 1.155 173 A CA -0.470 51.563 52.037 -0.007 0.000 0.814 173 A CB 0.798 19.801 19.000 0.005 0.000 1.206 173 A HN 0.851 nan 8.150 nan 0.000 0.482 174 H N 2.729 121.830 119.070 0.051 0.000 2.736 174 H HA 0.399 4.952 4.556 -0.005 0.000 0.271 174 H C -2.777 172.596 175.328 0.075 0.000 1.184 174 H CA -2.275 53.818 56.048 0.074 0.000 1.378 174 H CB 0.718 30.542 29.762 0.103 0.000 1.428 174 H HN 0.344 nan 8.280 nan 0.000 0.500 175 P HA -0.002 nan 4.420 nan 0.000 0.267 175 P C 0.762 178.233 177.300 0.285 0.000 1.201 175 P CA 0.115 63.355 63.100 0.233 0.000 0.775 175 P CB 0.680 32.462 31.700 0.138 0.000 0.854 176 G N 1.037 109.951 108.800 0.190 0.000 3.401 176 G HA2 0.365 4.322 3.960 -0.005 0.000 0.251 176 G HA3 0.365 4.322 3.960 -0.005 0.000 0.251 176 G C -0.618 174.333 174.900 0.085 0.000 0.960 176 G CA 0.099 45.274 45.100 0.124 0.000 1.900 176 G HN 0.465 nan 8.290 nan 0.000 0.645 177 V N -0.227 119.740 119.914 0.089 0.000 2.932 177 V HA 0.704 4.821 4.120 -0.005 0.000 0.307 177 V C -0.638 175.429 176.094 -0.045 0.000 1.147 177 V CA -0.819 61.483 62.300 0.004 0.000 0.951 177 V CB 2.402 34.204 31.823 -0.035 0.000 1.031 177 V HN 0.260 nan 8.190 nan 0.000 0.426 178 S N 6.155 121.804 115.700 -0.086 0.000 2.457 178 S HA 0.678 5.145 4.470 -0.005 0.000 0.289 178 S C -0.630 173.805 174.600 -0.274 0.000 1.163 178 S CA -0.515 57.625 58.200 -0.100 0.000 1.078 178 S CB 0.309 63.491 63.200 -0.030 0.000 0.987 178 S HN 0.542 nan 8.310 nan 0.000 0.482 179 I N 6.837 127.230 120.570 -0.295 0.000 2.437 179 I HA 0.320 4.487 4.170 -0.005 0.000 0.279 179 I C -2.294 173.732 176.117 -0.152 0.000 1.028 179 I CA -2.255 58.821 61.300 -0.373 0.000 1.142 179 I CB 1.670 39.369 38.000 -0.502 0.000 1.266 179 I HN 0.442 nan 8.210 nan 0.000 0.461 180 P HA 0.172 nan 4.420 nan 0.000 0.271 180 P C 0.894 178.175 177.300 -0.031 0.000 1.220 180 P CA -0.142 62.947 63.100 -0.017 0.000 0.768 180 P CB 0.833 32.550 31.700 0.027 0.000 0.848 181 T N 4.217 118.745 114.554 -0.044 0.000 2.653 181 T HA -0.132 4.215 4.350 -0.005 0.000 0.268 181 T C -0.845 173.809 174.700 -0.076 0.000 1.035 181 T CA 2.069 64.094 62.100 -0.125 0.000 1.154 181 T CB -1.653 67.189 68.868 -0.042 0.000 0.862 181 T HN 0.496 nan 8.240 nan 0.000 0.441 182 P HA -0.031 nan 4.420 nan 0.000 0.217 182 P C 1.589 178.963 177.300 0.123 0.000 1.148 182 P CA 0.572 63.775 63.100 0.172 0.000 0.828 182 P CB -0.220 31.569 31.700 0.148 0.000 0.783 183 V N -0.389 119.572 119.914 0.078 0.000 2.407 183 V HA -0.215 3.902 4.120 -0.005 0.000 0.248 183 V C 2.281 178.415 176.094 0.067 0.000 1.055 183 V CA 1.492 63.848 62.300 0.094 0.000 1.049 183 V CB -0.967 30.944 31.823 0.147 0.000 0.662 183 V HN 0.071 nan 8.190 nan 0.000 0.455 184 I N -0.991 119.565 120.570 -0.022 0.000 2.286 184 I HA -0.114 4.053 4.170 -0.005 0.000 0.245 184 I C 2.320 178.400 176.117 -0.062 0.000 1.104 184 I CA 1.713 62.956 61.300 -0.095 0.000 1.397 184 I CB -1.077 36.760 38.000 -0.271 0.000 1.072 184 I HN 0.247 nan 8.210 nan 0.000 0.417 185 F N 1.562 121.491 119.950 -0.036 0.000 2.407 185 F HA -0.081 4.443 4.527 -0.005 0.000 0.299 185 F C 2.128 177.956 175.800 0.048 0.000 1.097 185 F CA 0.877 58.814 58.000 -0.105 0.000 1.422 185 F CB -0.520 38.451 39.000 -0.050 0.000 1.067 185 F HN 0.007 nan 8.300 nan 0.000 0.539 186 K N 0.015 120.558 120.400 0.238 0.000 2.404 186 K HA -0.002 4.315 4.320 -0.005 0.000 0.194 186 K C 0.184 176.858 176.600 0.124 0.000 1.023 186 K CA 0.102 56.499 56.287 0.183 0.000 1.094 186 K CB -0.538 32.047 32.500 0.141 0.000 0.841 186 K HN 0.190 nan 8.250 nan 0.000 0.523 187 D N 2.300 122.760 120.400 0.099 0.000 2.425 187 D HA -0.008 4.630 4.640 -0.005 0.000 0.247 187 D C -1.483 174.858 176.300 0.068 0.000 1.147 187 D CA -1.345 52.691 54.000 0.061 0.000 0.879 187 D CB 1.588 42.408 40.800 0.034 0.000 1.179 187 D HN -0.065 nan 8.370 nan 0.000 0.456 188 P HA -0.106 nan 4.420 nan 0.000 0.220 188 P C 0.502 177.828 177.300 0.043 0.000 1.148 188 P CA 0.910 64.039 63.100 0.049 0.000 0.803 188 P CB 0.455 32.175 31.700 0.033 0.000 0.782 189 E N -0.586 119.632 120.200 0.031 0.000 2.479 189 E HA 0.073 4.420 4.350 -0.005 0.000 0.193 189 E C 0.715 177.333 176.600 0.030 0.000 1.049 189 E CA -0.539 55.876 56.400 0.025 0.000 0.870 189 E CB -0.532 29.175 29.700 0.011 0.000 0.944 189 E HN 0.223 nan 8.360 nan 0.000 0.492 190 L N 2.945 124.192 121.223 0.040 0.000 2.499 190 L HA 0.103 4.440 4.340 -0.005 0.000 0.273 190 L C -2.359 174.542 176.870 0.052 0.000 1.195 190 L CA -1.281 53.582 54.840 0.039 0.000 0.882 190 L CB 0.179 42.261 42.059 0.038 0.000 1.133 190 L HN -0.216 nan 8.230 nan 0.000 0.483 191 P HA 0.153 nan 4.420 nan 0.000 0.267 191 P C -0.830 176.516 177.300 0.077 0.000 1.205 191 P CA 0.319 63.454 63.100 0.058 0.000 0.765 191 P CB 0.350 32.086 31.700 0.060 0.000 0.828 192 R N 2.097 122.647 120.500 0.084 0.000 2.615 192 R HA 0.239 4.576 4.340 -0.005 0.000 0.448 192 R C 0.035 176.380 176.300 0.074 0.000 1.009 192 R CA -0.074 56.091 56.100 0.109 0.000 1.111 192 R CB 0.037 30.425 30.300 0.148 0.000 1.461 192 R HN 0.296 nan 8.270 nan 0.000 0.587 193 N N 0.145 118.878 118.700 0.056 0.000 2.301 193 N HA 0.055 4.792 4.740 -0.005 0.000 0.247 193 N C -1.000 174.523 175.510 0.021 0.000 1.347 193 N CA 0.065 53.135 53.050 0.034 0.000 0.844 193 N CB 1.196 39.698 38.487 0.026 0.000 1.332 193 N HN -0.073 nan 8.380 nan 0.000 0.494 194 T N 2.048 116.620 114.554 0.031 0.000 2.888 194 T HA 0.176 4.524 4.350 -0.005 0.000 0.301 194 T C -2.520 172.168 174.700 -0.020 0.000 1.001 194 T CA -0.482 61.617 62.100 -0.002 0.000 1.147 194 T CB 0.933 69.816 68.868 0.026 0.000 0.931 194 T HN 0.038 nan 8.240 nan 0.000 0.541 195 P HA 0.105 nan 4.420 nan 0.000 0.267 195 P C -0.105 177.167 177.300 -0.047 0.000 1.209 195 P CA -0.216 62.856 63.100 -0.047 0.000 0.763 195 P CB 0.386 32.047 31.700 -0.065 0.000 0.816 196 K N 4.752 125.150 120.400 -0.003 0.000 2.402 196 K HA 0.075 4.392 4.320 -0.005 0.000 0.285 196 K C 0.007 176.616 176.600 0.015 0.000 1.054 196 K CA 0.215 56.521 56.287 0.031 0.000 1.001 196 K CB 0.196 32.725 32.500 0.048 0.000 0.946 196 K HN 0.385 nan 8.250 nan 0.000 0.473 197 R N 1.375 121.886 120.500 0.017 0.000 2.919 197 R HA 0.245 4.582 4.340 -0.005 0.000 0.260 197 R C -0.389 175.932 176.300 0.036 0.000 1.067 197 R CA -0.859 55.232 56.100 -0.015 0.000 1.003 197 R CB 1.646 31.882 30.300 -0.107 0.000 1.192 197 R HN 0.739 nan 8.270 nan 0.000 0.488 198 S N 0.223 115.921 115.700 -0.004 0.000 2.603 198 S HA 0.054 4.521 4.470 -0.005 0.000 0.268 198 S C 1.160 175.696 174.600 -0.106 0.000 1.317 198 S CA -0.579 57.622 58.200 0.003 0.000 1.012 198 S CB 0.770 63.966 63.200 -0.007 0.000 0.926 198 S HN 0.632 nan 8.310 nan 0.000 0.539 199 I N 1.395 121.867 120.570 -0.165 0.000 2.264 199 I HA -0.112 4.055 4.170 -0.005 0.000 0.248 199 I C 2.040 178.025 176.117 -0.220 0.000 1.111 199 I CA 1.713 62.754 61.300 -0.432 0.000 1.382 199 I CB -0.851 36.933 38.000 -0.359 0.000 1.060 199 I HN 0.848 nan 8.210 nan 0.000 0.418 200 E N -0.134 120.003 120.200 -0.105 0.000 2.077 200 E HA -0.174 4.173 4.350 -0.005 0.000 0.193 200 E C 2.175 178.739 176.600 -0.060 0.000 0.989 200 E CA 2.045 58.411 56.400 -0.057 0.000 0.800 200 E CB -0.635 29.048 29.700 -0.029 0.000 0.746 200 E HN 0.478 nan 8.360 nan 0.000 0.452 201 T N 1.118 115.623 114.554 -0.081 0.000 2.652 201 T HA -0.154 4.193 4.350 -0.005 0.000 0.267 201 T C 1.886 176.516 174.700 -0.117 0.000 1.039 201 T CA 1.201 63.247 62.100 -0.090 0.000 1.153 201 T CB -0.366 68.440 68.868 -0.104 0.000 0.863 201 T HN 0.064 nan 8.240 nan 0.000 0.428 202 L N 0.495 121.602 121.223 -0.193 0.000 2.017 202 L HA -0.048 4.290 4.340 -0.005 0.000 0.208 202 L C 2.604 179.436 176.870 -0.063 0.000 1.073 202 L CA 1.181 55.842 54.840 -0.298 0.000 0.745 202 L CB -0.733 41.009 42.059 -0.529 0.000 0.894 202 L HN 0.246 nan 8.230 nan 0.000 0.432 203 L N -0.197 121.051 121.223 0.042 0.000 2.187 203 L HA -0.193 4.144 4.340 -0.005 0.000 0.213 203 L C 1.898 178.903 176.870 0.224 0.000 1.100 203 L CA 1.252 56.244 54.840 0.253 0.000 0.765 203 L CB -0.434 41.711 42.059 0.143 0.000 0.904 203 L HN 0.287 nan 8.230 nan 0.000 0.437 204 K N -0.785 119.671 120.400 0.093 0.000 2.493 204 K HA 0.196 4.513 4.320 -0.005 0.000 0.207 204 K C -0.015 176.606 176.600 0.035 0.000 1.033 204 K CA -0.109 56.206 56.287 0.047 0.000 1.161 204 K CB 0.363 32.869 32.500 0.011 0.000 0.873 204 K HN 0.256 nan 8.250 nan 0.000 0.491 205 C N 0.692 120.041 119.300 0.081 0.000 2.423 205 C HA 0.255 4.712 4.460 -0.005 0.000 0.378 205 C C 0.714 175.786 174.990 0.136 0.000 1.244 205 C CA -0.955 58.097 59.018 0.057 0.000 1.978 205 C CB 1.457 29.185 27.740 -0.019 0.000 2.252 205 C HN 0.478 nan 8.230 nan 0.000 0.526 206 E N 0.689 120.947 120.200 0.095 0.000 2.415 206 E HA 0.103 4.450 4.350 -0.005 0.000 0.263 206 E C -1.185 175.624 176.600 0.348 0.000 0.995 206 E CA 0.056 56.535 56.400 0.133 0.000 0.915 206 E CB 0.285 30.028 29.700 0.072 0.000 0.951 206 E HN 0.349 nan 8.360 nan 0.000 0.449 207 F N 3.168 123.178 119.950 0.100 0.000 2.412 207 F HA 0.259 4.783 4.527 -0.005 0.000 0.348 207 F C 0.697 176.584 175.800 0.144 0.000 1.102 207 F CA -0.649 57.458 58.000 0.178 0.000 1.196 207 F CB 1.090 40.228 39.000 0.230 0.000 1.144 207 F HN 0.516 nan 8.300 nan 0.000 0.541 208 S N 2.171 118.053 115.700 0.304 0.000 2.625 208 S HA 0.550 5.017 4.470 -0.005 0.000 0.271 208 S C -1.396 173.210 174.600 0.010 0.000 1.161 208 S CA -1.062 57.238 58.200 0.166 0.000 0.820 208 S CB 2.391 65.703 63.200 0.186 0.000 1.137 208 S HN 0.475 nan 8.310 nan 0.000 0.470 209 N N 0.320 119.020 118.700 -0.000 0.000 2.483 209 N HA 0.337 5.074 4.740 -0.005 0.000 0.267 209 N C -0.320 175.186 175.510 -0.006 0.000 0.998 209 N CA -0.459 52.557 53.050 -0.057 0.000 0.918 209 N CB 1.492 39.950 38.487 -0.050 0.000 1.215 209 N HN 0.606 nan 8.380 nan 0.000 0.500 210 D N 1.960 122.370 120.400 0.015 0.000 2.221 210 D HA -0.092 4.545 4.640 -0.005 0.000 0.204 210 D C 1.261 177.572 176.300 0.019 0.000 0.982 210 D CA 1.013 55.048 54.000 0.059 0.000 0.857 210 D CB 0.088 40.950 40.800 0.102 0.000 0.934 210 D HN 0.572 nan 8.370 nan 0.000 0.475 211 C N 0.382 119.672 119.300 -0.017 0.000 2.456 211 C HA 0.000 4.458 4.460 -0.005 0.000 0.279 211 C C 2.465 177.439 174.990 -0.027 0.000 1.427 211 C CA -0.329 58.661 59.018 -0.046 0.000 1.778 211 C CB -0.737 26.938 27.740 -0.108 0.000 1.842 211 C HN 0.407 nan 8.230 nan 0.000 0.531 212 E N 1.777 121.967 120.200 -0.016 0.000 2.058 212 E HA -0.213 4.134 4.350 -0.005 0.000 0.194 212 E C 2.182 178.788 176.600 0.009 0.000 0.997 212 E CA 2.187 58.582 56.400 -0.008 0.000 0.801 212 E CB 0.031 29.723 29.700 -0.013 0.000 0.746 212 E HN 0.559 nan 8.360 nan 0.000 0.450 213 V N -0.267 119.654 119.914 0.011 0.000 2.332 213 V HA -0.255 3.862 4.120 -0.005 0.000 0.248 213 V C 2.232 178.334 176.094 0.013 0.000 1.055 213 V CA 1.370 63.678 62.300 0.013 0.000 1.038 213 V CB -0.684 31.148 31.823 0.014 0.000 0.651 213 V HN 0.196 nan 8.190 nan 0.000 0.450 214 I N 1.670 122.247 120.570 0.012 0.000 2.163 214 I HA -0.053 4.114 4.170 -0.005 0.000 0.240 214 I C 2.967 179.108 176.117 0.041 0.000 1.081 214 I CA 1.555 62.862 61.300 0.011 0.000 1.353 214 I CB -1.899 36.105 38.000 0.006 0.000 1.054 214 I HN 0.374 nan 8.210 nan 0.000 0.407 215 A N 0.548 123.413 122.820 0.075 0.000 1.908 215 A HA -0.229 4.088 4.320 -0.005 0.000 0.218 215 A C 2.540 180.229 177.584 0.176 0.000 1.181 215 A CA 1.557 53.703 52.037 0.181 0.000 0.627 215 A CB -0.634 18.423 19.000 0.094 0.000 0.818 215 A HN 0.298 nan 8.150 nan 0.000 0.445 216 R N -0.383 120.169 120.500 0.086 0.000 2.083 216 R HA -0.137 4.200 4.340 -0.005 0.000 0.237 216 R C 2.234 178.560 176.300 0.044 0.000 1.137 216 R CA 1.940 58.081 56.100 0.068 0.000 0.951 216 R CB -0.242 30.081 30.300 0.040 0.000 0.851 216 R HN 0.550 nan 8.270 nan 0.000 0.434 217 K N -0.349 120.057 120.400 0.010 0.000 2.062 217 K HA -0.073 4.244 4.320 -0.005 0.000 0.205 217 K C 2.201 178.743 176.600 -0.096 0.000 1.051 217 K CA 0.978 57.246 56.287 -0.031 0.000 0.941 217 K CB -0.037 32.444 32.500 -0.032 0.000 0.719 217 K HN 0.110 nan 8.250 nan 0.000 0.440 218 R N -0.210 120.188 120.500 -0.170 0.000 2.115 218 R HA 0.009 4.347 4.340 -0.005 0.000 0.226 218 R C 0.003 175.911 176.300 -0.653 0.000 1.100 218 R CA 0.787 56.606 56.100 -0.468 0.000 0.980 218 R CB 0.187 30.054 30.300 -0.721 0.000 0.875 218 R HN 0.049 nan 8.270 nan 0.000 0.445 219 F N 0.118 120.062 119.950 -0.010 0.000 2.676 219 F HA 0.362 4.886 4.527 -0.005 0.000 0.371 219 F C 0.752 176.548 175.800 -0.006 0.000 1.141 219 F CA -0.792 57.204 58.000 -0.007 0.000 1.133 219 F CB 1.189 40.188 39.000 -0.003 0.000 1.376 219 F HN -0.357 nan 8.300 nan 0.000 0.491 220 R N 1.082 121.644 120.500 0.104 0.000 2.285 220 R HA -0.081 4.256 4.340 -0.005 0.000 0.213 220 R C 1.200 177.528 176.300 0.046 0.000 1.068 220 R CA 0.674 56.806 56.100 0.053 0.000 1.004 220 R CB -0.110 30.192 30.300 0.004 0.000 0.873 220 R HN 0.612 nan 8.270 nan 0.000 0.467 221 E N 0.122 120.364 120.200 0.070 0.000 2.110 221 E HA -0.124 4.223 4.350 -0.005 0.000 0.193 221 E C 1.993 178.653 176.600 0.100 0.000 0.988 221 E CA 1.123 57.551 56.400 0.046 0.000 0.804 221 E CB -0.190 29.549 29.700 0.066 0.000 0.745 221 E HN -0.003 nan 8.360 nan 0.000 0.458 222 V N 1.343 121.330 119.914 0.121 0.000 2.295 222 V HA -0.262 3.855 4.120 -0.005 0.000 0.246 222 V C 2.013 178.174 176.094 0.113 0.000 1.049 222 V CA 2.061 64.428 62.300 0.112 0.000 1.024 222 V CB -0.501 31.386 31.823 0.106 0.000 0.648 222 V HN 0.261 nan 8.190 nan 0.000 0.447 223 D N 0.138 120.598 120.400 0.099 0.000 2.149 223 D HA -0.147 4.490 4.640 -0.005 0.000 0.198 223 D C 2.098 178.466 176.300 0.114 0.000 0.990 223 D CA 1.523 55.575 54.000 0.086 0.000 0.839 223 D CB -0.104 40.730 40.800 0.056 0.000 0.948 223 D HN 0.385 nan 8.370 nan 0.000 0.460 224 A N -0.212 122.670 122.820 0.103 0.000 1.858 224 A HA -0.112 4.205 4.320 -0.005 0.000 0.216 224 A C 2.563 180.384 177.584 0.395 0.000 1.190 224 A CA 1.677 53.796 52.037 0.138 0.000 0.617 224 A CB -0.924 17.987 19.000 -0.149 0.000 0.827 224 A HN 0.183 nan 8.150 nan 0.000 0.443 225 V N 0.011 120.171 119.914 0.410 0.000 2.287 225 V HA -0.273 3.844 4.120 -0.005 0.000 0.248 225 V C 2.587 178.876 176.094 0.326 0.000 1.053 225 V CA 2.023 64.582 62.300 0.432 0.000 1.027 225 V CB -0.797 31.198 31.823 0.286 0.000 0.646 225 V HN 0.563 nan 8.190 nan 0.000 0.447 226 L N -0.197 121.155 121.223 0.215 0.000 2.012 226 L HA -0.210 4.127 4.340 -0.005 0.000 0.210 226 L C 2.659 179.637 176.870 0.179 0.000 1.073 226 L CA 1.964 56.894 54.840 0.150 0.000 0.748 226 L CB -0.470 41.637 42.059 0.081 0.000 0.891 226 L HN 0.345 nan 8.230 nan 0.000 0.431 227 S N -1.374 114.447 115.700 0.202 0.000 2.368 227 S HA -0.260 4.207 4.470 -0.005 0.000 0.225 227 S C 1.457 176.198 174.600 0.234 0.000 1.030 227 S CA 1.561 59.868 58.200 0.179 0.000 0.999 227 S CB -0.517 62.787 63.200 0.173 0.000 0.844 227 S HN 0.543 nan 8.310 nan 0.000 0.459 228 W N 1.968 123.387 121.300 0.197 0.000 2.358 228 W HA 0.004 4.661 4.660 -0.005 0.000 0.303 228 W C 1.757 178.418 176.519 0.236 0.000 1.208 228 W CA 1.005 58.484 57.345 0.223 0.000 1.274 228 W CB -0.269 29.335 29.460 0.240 0.000 1.138 228 W HN 0.182 nan 8.180 nan 0.000 0.515 229 L N -0.157 121.367 121.223 0.502 0.000 2.131 229 L HA -0.162 4.175 4.340 -0.005 0.000 0.206 229 L C 2.348 179.336 176.870 0.197 0.000 1.087 229 L CA 0.807 55.890 54.840 0.406 0.000 0.767 229 L CB -0.805 41.452 42.059 0.331 0.000 0.917 229 L HN -0.003 nan 8.230 nan 0.000 0.441 230 L N -0.382 120.905 121.223 0.107 0.000 2.261 230 L HA -0.186 4.151 4.340 -0.005 0.000 0.216 230 L C 2.414 179.258 176.870 -0.043 0.000 1.114 230 L CA 0.665 55.517 54.840 0.020 0.000 0.777 230 L CB -0.418 41.646 42.059 0.009 0.000 0.910 230 L HN 0.274 nan 8.230 nan 0.000 0.440 231 E N -0.702 119.433 120.200 -0.108 0.000 2.338 231 E HA -0.169 4.178 4.350 -0.005 0.000 0.197 231 E C 1.519 177.888 176.600 -0.385 0.000 1.007 231 E CA 1.294 57.515 56.400 -0.298 0.000 0.849 231 E CB 0.021 29.419 29.700 -0.503 0.000 0.774 231 E HN 0.611 nan 8.360 nan 0.000 0.506 232 Y N -0.954 119.254 120.300 -0.154 0.000 2.535 232 Y HA 0.414 4.961 4.550 -0.005 0.000 0.264 232 Y C 0.829 176.695 175.900 -0.056 0.000 1.087 232 Y CA 0.264 58.328 58.100 -0.060 0.000 1.285 232 Y CB 1.001 39.486 38.460 0.040 0.000 1.200 232 Y HN -0.086 nan 8.280 nan 0.000 0.514 233 A N -0.619 122.211 122.820 0.018 0.000 2.567 233 A HA 0.539 4.856 4.320 -0.005 0.000 0.291 233 A C -3.069 174.421 177.584 -0.157 0.000 1.048 233 A CA -1.454 50.468 52.037 -0.193 0.000 0.661 233 A CB 0.237 18.834 19.000 -0.672 0.000 1.288 233 A HN -0.215 nan 8.150 nan 0.000 0.424 234 P HA 0.342 nan 4.420 nan 0.000 0.264 234 P C -0.535 176.680 177.300 -0.141 0.000 1.193 234 P CA 0.629 63.656 63.100 -0.121 0.000 0.763 234 P CB 0.747 32.390 31.700 -0.095 0.000 0.810 235 S N 3.434 119.045 115.700 -0.148 0.000 2.540 235 S HA 0.674 5.142 4.470 -0.005 0.000 0.275 235 S C -0.539 173.879 174.600 -0.303 0.000 1.123 235 S CA -0.877 57.188 58.200 -0.225 0.000 0.907 235 S CB 2.015 65.162 63.200 -0.088 0.000 1.081 235 S HN 0.328 nan 8.310 nan 0.000 0.476 236 R N 0.554 120.709 120.500 -0.575 0.000 2.710 236 R HA 0.434 4.771 4.340 -0.005 0.000 0.270 236 R C -1.569 174.465 176.300 -0.443 0.000 1.021 236 R CA -1.010 54.807 56.100 -0.472 0.000 0.889 236 R CB 1.240 31.262 30.300 -0.464 0.000 1.243 236 R HN 0.463 nan 8.270 nan 0.000 0.464 237 L N 0.800 121.912 121.223 -0.185 0.000 2.483 237 L HA 0.160 4.497 4.340 -0.005 0.000 0.276 237 L C 0.125 177.017 176.870 0.038 0.000 1.213 237 L CA 1.127 55.925 54.840 -0.071 0.000 0.843 237 L CB 1.088 43.119 42.059 -0.048 0.000 1.107 237 L HN 0.622 nan 8.230 nan 0.000 0.487 238 T N 3.517 118.139 114.554 0.114 0.000 2.855 238 T HA 0.646 4.993 4.350 -0.005 0.000 0.281 238 T C 0.440 175.145 174.700 0.008 0.000 1.007 238 T CA 0.249 62.428 62.100 0.133 0.000 1.009 238 T CB 0.789 69.750 68.868 0.155 0.000 0.983 238 T HN 1.194 nan 8.240 nan 0.000 0.455 239 G N 3.258 112.041 108.800 -0.029 0.000 2.596 239 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.295 239 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.295 239 G C 0.785 175.628 174.900 -0.095 0.000 1.240 239 G CA 0.823 45.894 45.100 -0.048 0.000 0.985 239 G HN 1.632 nan 8.290 nan 0.000 0.555 240 T N -0.742 113.729 114.554 -0.140 0.000 3.223 240 T HA 0.588 4.935 4.350 -0.005 0.000 0.259 240 T C 1.593 176.200 174.700 -0.155 0.000 1.015 240 T CA 1.157 63.131 62.100 -0.210 0.000 0.908 240 T CB -0.178 68.457 68.868 -0.389 0.000 1.054 240 T HN 2.698 nan 8.240 nan 0.000 0.567 241 G N 0.692 109.421 108.800 -0.117 0.000 2.728 241 G HA2 0.132 4.089 3.960 -0.005 0.000 0.294 241 G HA3 0.132 4.089 3.960 -0.005 0.000 0.294 241 G C 0.692 175.488 174.900 -0.172 0.000 1.342 241 G CA -0.452 44.568 45.100 -0.133 0.000 0.866 241 G HN 0.915 nan 8.290 nan 0.000 0.534 242 A N -0.999 121.677 122.820 -0.240 0.000 2.169 242 A HA 0.396 4.713 4.320 -0.005 0.000 0.212 242 A C 1.717 179.167 177.584 -0.224 0.000 1.153 242 A CA 1.623 53.520 52.037 -0.234 0.000 0.756 242 A CB -0.509 18.356 19.000 -0.225 0.000 0.813 242 A HN 1.633 nan 8.150 nan 0.000 0.471 243 C N -0.141 118.983 119.300 -0.292 0.000 2.665 243 C HA 0.395 4.852 4.460 -0.005 0.000 0.416 243 C C 0.538 175.505 174.990 -0.038 0.000 1.305 243 C CA -0.146 58.762 59.018 -0.182 0.000 1.903 243 C CB -0.208 27.462 27.740 -0.117 0.000 2.704 243 C HN 0.333 nan 8.230 nan 0.000 0.629 244 V N 3.398 123.314 119.914 0.004 0.000 2.735 244 V HA 0.667 4.784 4.120 -0.005 0.000 0.310 244 V C -0.411 175.732 176.094 0.082 0.000 1.061 244 V CA -0.447 61.858 62.300 0.008 0.000 0.913 244 V CB 1.650 33.471 31.823 -0.003 0.000 1.005 244 V HN 0.756 nan 8.190 nan 0.000 0.428 245 F N 1.932 121.874 119.950 -0.013 0.000 2.551 245 F HA 0.989 5.513 4.527 -0.005 0.000 0.316 245 F C -0.151 175.707 175.800 0.096 0.000 1.089 245 F CA -1.180 56.831 58.000 0.017 0.000 0.915 245 F CB 1.719 40.684 39.000 -0.058 0.000 1.186 245 F HN 0.578 nan 8.300 nan 0.000 0.456 246 A N 2.847 125.848 122.820 0.303 0.000 2.342 246 A HA 0.637 4.954 4.320 -0.005 0.000 0.323 246 A C -0.840 176.869 177.584 0.207 0.000 1.125 246 A CA -0.756 51.374 52.037 0.155 0.000 0.785 246 A CB 0.864 19.980 19.000 0.192 0.000 1.221 246 A HN 0.902 nan 8.150 nan 0.000 0.463 247 E N 1.231 121.368 120.200 -0.106 0.000 2.214 247 E HA 0.763 5.110 4.350 -0.005 0.000 0.274 247 E C -1.598 174.648 176.600 -0.590 0.000 0.977 247 E CA -0.400 55.926 56.400 -0.123 0.000 0.827 247 E CB 1.495 31.241 29.700 0.078 0.000 1.130 247 E HN 0.393 nan 8.360 nan 0.000 0.394 248 F N 0.439 120.368 119.950 -0.035 0.000 2.631 248 F HA 0.196 4.720 4.527 -0.005 0.000 0.308 248 F C 0.528 176.339 175.800 0.019 0.000 1.097 248 F CA -0.929 57.075 58.000 0.006 0.000 0.952 248 F CB 2.072 41.084 39.000 0.021 0.000 1.307 248 F HN 0.405 nan 8.300 nan 0.000 0.450 249 D N 0.017 120.545 120.400 0.214 0.000 2.234 249 D HA 0.009 4.646 4.640 -0.005 0.000 0.205 249 D C 0.757 177.174 176.300 0.196 0.000 0.962 249 D CA 1.329 55.424 54.000 0.157 0.000 0.855 249 D CB 0.252 41.109 40.800 0.095 0.000 0.951 249 D HN 0.573 nan 8.370 nan 0.000 0.500 250 T N -3.332 111.282 114.554 0.100 0.000 2.896 250 T HA 0.322 4.669 4.350 -0.005 0.000 0.297 250 T C 0.792 175.160 174.700 -0.553 0.000 1.108 250 T CA -0.834 61.164 62.100 -0.170 0.000 1.004 250 T CB 2.729 71.511 68.868 -0.143 0.000 1.159 250 T HN -0.148 nan 8.240 nan 0.000 0.499 251 E N 0.857 120.315 120.200 -1.237 0.000 2.077 251 E HA -0.148 4.199 4.350 -0.005 0.000 0.193 251 E C 2.023 178.240 176.600 -0.639 0.000 0.989 251 E CA 1.459 57.046 56.400 -1.354 0.000 0.800 251 E CB -0.191 28.474 29.700 -1.726 0.000 0.746 251 E HN 0.646 nan 8.360 nan 0.000 0.452 252 S N 0.200 115.622 115.700 -0.463 0.000 2.359 252 S HA -0.265 4.203 4.470 -0.005 0.000 0.224 252 S C 1.972 176.405 174.600 -0.279 0.000 1.035 252 S CA 1.838 59.860 58.200 -0.297 0.000 1.018 252 S CB -0.311 62.766 63.200 -0.205 0.000 0.876 252 S HN 0.426 nan 8.310 nan 0.000 0.448 253 E N 0.131 120.172 120.200 -0.265 0.000 2.072 253 E HA -0.085 4.262 4.350 -0.005 0.000 0.191 253 E C 2.181 178.411 176.600 -0.617 0.000 0.985 253 E CA 0.942 57.182 56.400 -0.268 0.000 0.801 253 E CB -0.398 29.261 29.700 -0.067 0.000 0.750 253 E HN 0.587 nan 8.360 nan 0.000 0.452 254 A N 1.326 123.671 122.820 -0.792 0.000 1.908 254 A HA -0.196 4.121 4.320 -0.005 0.000 0.218 254 A C 2.153 179.383 177.584 -0.589 0.000 1.181 254 A CA 1.550 52.944 52.037 -1.073 0.000 0.627 254 A CB -0.459 18.256 19.000 -0.475 0.000 0.818 254 A HN 0.182 nan 8.150 nan 0.000 0.445 255 R N -1.231 119.036 120.500 -0.388 0.000 2.153 255 R HA -0.085 4.252 4.340 -0.005 0.000 0.218 255 R C 2.382 178.549 176.300 -0.222 0.000 1.072 255 R CA 1.185 57.133 56.100 -0.252 0.000 0.990 255 R CB -0.198 29.981 30.300 -0.202 0.000 0.889 255 R HN 0.701 nan 8.270 nan 0.000 0.452 256 Q N 1.111 120.764 119.800 -0.244 0.000 2.061 256 Q HA -0.125 4.212 4.340 -0.005 0.000 0.204 256 Q C 1.855 177.749 176.000 -0.177 0.000 0.984 256 Q CA 1.816 57.516 55.803 -0.173 0.000 0.846 256 Q CB -0.144 28.505 28.738 -0.148 0.000 0.902 256 Q HN 0.104 nan 8.270 nan 0.000 0.421 257 V N 0.455 120.193 119.914 -0.294 0.000 2.453 257 V HA -0.174 3.943 4.120 -0.005 0.000 0.247 257 V C 2.236 178.211 176.094 -0.198 0.000 1.048 257 V CA 1.347 63.448 62.300 -0.331 0.000 1.049 257 V CB -0.687 30.863 31.823 -0.456 0.000 0.672 257 V HN 0.394 nan 8.190 nan 0.000 0.457 258 L N 0.217 121.313 121.223 -0.212 0.000 2.042 258 L HA -0.146 4.191 4.340 -0.005 0.000 0.210 258 L C 2.513 179.295 176.870 -0.146 0.000 1.076 258 L CA 1.924 56.662 54.840 -0.171 0.000 0.749 258 L CB -0.732 41.239 42.059 -0.147 0.000 0.893 258 L HN 0.244 nan 8.230 nan 0.000 0.432 259 E N -0.283 119.846 120.200 -0.118 0.000 2.118 259 E HA -0.260 4.087 4.350 -0.005 0.000 0.195 259 E C 2.151 178.717 176.600 -0.056 0.000 0.992 259 E CA 1.456 57.806 56.400 -0.082 0.000 0.804 259 E CB -0.183 29.477 29.700 -0.066 0.000 0.741 259 E HN 0.699 nan 8.360 nan 0.000 0.458 260 Q N -0.063 119.726 119.800 -0.019 0.000 2.378 260 Q HA 0.136 4.474 4.340 -0.005 0.000 0.205 260 Q C 0.654 176.679 176.000 0.043 0.000 0.954 260 Q CA 0.262 56.114 55.803 0.081 0.000 0.901 260 Q CB 0.180 29.040 28.738 0.203 0.000 0.981 260 Q HN 0.059 nan 8.270 nan 0.000 0.483 261 A N 2.647 125.355 122.820 -0.186 0.000 2.498 261 A HA 0.242 4.560 4.320 -0.005 0.000 0.239 261 A C -2.149 175.053 177.584 -0.637 0.000 1.068 261 A CA -1.076 50.535 52.037 -0.710 0.000 0.766 261 A CB -0.186 18.357 19.000 -0.761 0.000 1.003 261 A HN -0.017 nan 8.150 nan 0.000 0.497 262 P HA 0.103 nan 4.420 nan 0.000 0.269 262 P C 0.658 177.507 177.300 -0.751 0.000 1.215 262 P CA -0.240 62.376 63.100 -0.806 0.000 0.780 262 P CB 0.504 31.453 31.700 -1.252 0.000 0.898 263 E N 1.207 121.165 120.200 -0.403 0.000 2.118 263 E HA -0.172 4.175 4.350 -0.005 0.000 0.195 263 E C 1.413 177.910 176.600 -0.171 0.000 0.992 263 E CA 1.113 57.383 56.400 -0.217 0.000 0.804 263 E CB -0.186 29.478 29.700 -0.059 0.000 0.741 263 E HN 0.675 nan 8.360 nan 0.000 0.458 264 W N -0.110 121.127 121.300 -0.105 0.000 2.961 264 W HA -0.014 4.643 4.660 -0.005 0.000 0.240 264 W C 0.910 177.376 176.519 -0.089 0.000 1.305 264 W CA -0.060 57.239 57.345 -0.077 0.000 1.465 264 W CB -0.417 29.009 29.460 -0.058 0.000 1.135 264 W HN 0.025 nan 8.180 nan 0.000 0.688 265 L N 2.280 123.248 121.223 -0.425 0.000 2.291 265 L HA -0.061 4.276 4.340 -0.005 0.000 0.214 265 L C 0.706 177.525 176.870 -0.085 0.000 1.120 265 L CA 0.945 55.596 54.840 -0.314 0.000 0.799 265 L CB -1.056 40.636 42.059 -0.612 0.000 0.925 265 L HN -0.008 nan 8.230 nan 0.000 0.446 266 N N 0.751 119.412 118.700 -0.065 0.000 2.686 266 N HA -0.157 4.580 4.740 -0.005 0.000 0.261 266 N C 0.318 175.865 175.510 0.062 0.000 1.001 266 N CA 1.012 54.074 53.050 0.021 0.000 0.764 266 N CB -1.359 37.175 38.487 0.078 0.000 0.898 266 N HN 0.414 nan 8.380 nan 0.000 0.544 267 G N -0.344 108.451 108.800 -0.010 0.000 2.434 267 G HA2 0.727 4.684 3.960 -0.005 0.000 0.330 267 G HA3 0.727 4.684 3.960 -0.005 0.000 0.330 267 G C -0.304 174.649 174.900 0.088 0.000 1.155 267 G CA -0.810 44.280 45.100 -0.017 0.000 0.917 267 G HN 0.284 nan 8.290 nan 0.000 0.493 268 F N -0.774 119.150 119.950 -0.043 0.000 2.650 268 F HA 0.807 5.332 4.527 -0.005 0.000 0.320 268 F C -1.124 174.640 175.800 -0.060 0.000 1.091 268 F CA -1.561 56.389 58.000 -0.083 0.000 0.962 268 F CB 1.633 40.527 39.000 -0.177 0.000 1.363 268 F HN 0.400 nan 8.300 nan 0.000 0.482 269 V N 1.667 121.667 119.914 0.144 0.000 2.495 269 V HA 0.901 5.018 4.120 -0.005 0.000 0.298 269 V C -0.406 175.872 176.094 0.307 0.000 1.031 269 V CA -0.268 62.111 62.300 0.132 0.000 0.871 269 V CB 0.989 32.880 31.823 0.112 0.000 0.988 269 V HN 1.241 nan 8.190 nan 0.000 0.432 270 A N 4.342 127.344 122.820 0.303 0.000 2.572 270 A HA 0.764 5.081 4.320 -0.005 0.000 0.295 270 A C -0.960 176.686 177.584 0.103 0.000 1.072 270 A CA -0.820 51.381 52.037 0.273 0.000 0.691 270 A CB 1.809 20.972 19.000 0.271 0.000 1.291 270 A HN 0.695 nan 8.150 nan 0.000 0.404 271 K N 0.853 121.029 120.400 -0.372 0.000 2.172 271 K HA 0.512 4.829 4.320 -0.005 0.000 0.276 271 K C 0.452 176.919 176.600 -0.222 0.000 1.013 271 K CA -0.082 55.728 56.287 -0.795 0.000 0.913 271 K CB 1.110 32.672 32.500 -1.563 0.000 1.055 271 K HN 0.927 nan 8.250 nan 0.000 0.461 272 G N 1.897 110.666 108.800 -0.051 0.000 2.403 272 G HA2 0.391 4.348 3.960 -0.005 0.000 0.259 272 G HA3 0.391 4.348 3.960 -0.005 0.000 0.259 272 G C -0.957 173.933 174.900 -0.017 0.000 1.244 272 G CA -0.435 44.734 45.100 0.115 0.000 0.849 272 G HN 0.390 nan 8.290 nan 0.000 0.532 273 V N 2.674 122.609 119.914 0.036 0.000 2.789 273 V HA 0.252 4.369 4.120 -0.005 0.000 0.311 273 V C 0.117 176.256 176.094 0.075 0.000 1.073 273 V CA -0.939 61.378 62.300 0.027 0.000 0.921 273 V CB 2.167 34.001 31.823 0.019 0.000 1.009 273 V HN 0.729 nan 8.190 nan 0.000 0.426 274 N N 1.592 120.284 118.700 -0.014 0.000 2.395 274 N HA 0.103 4.840 4.740 -0.005 0.000 0.175 274 N C 0.164 175.499 175.510 -0.291 0.000 1.029 274 N CA 0.367 53.317 53.050 -0.167 0.000 0.897 274 N CB 0.238 38.601 38.487 -0.206 0.000 0.991 274 N HN 0.504 nan 8.380 nan 0.000 0.441 275 L N 1.105 122.262 121.223 -0.110 0.000 2.276 275 L HA 0.281 4.618 4.340 -0.005 0.000 0.286 275 L C 0.384 177.193 176.870 -0.103 0.000 1.061 275 L CA -0.356 54.445 54.840 -0.065 0.000 0.807 275 L CB 1.192 43.257 42.059 0.009 0.000 1.177 275 L HN -0.128 nan 8.230 nan 0.000 0.429 276 S N 5.877 121.355 115.700 -0.371 0.000 2.552 276 S HA 0.189 4.656 4.470 -0.005 0.000 0.289 276 S C -1.560 172.880 174.600 -0.266 0.000 1.304 276 S CA -0.640 57.096 58.200 -0.772 0.000 1.063 276 S CB 0.682 63.279 63.200 -1.003 0.000 0.848 276 S HN 0.659 nan 8.310 nan 0.000 0.499 277 P HA -0.099 nan 4.420 nan 0.000 0.218 277 P C 1.462 178.724 177.300 -0.063 0.000 1.146 277 P CA 0.470 63.515 63.100 -0.091 0.000 0.813 277 P CB 0.051 31.710 31.700 -0.068 0.000 0.778 278 L N -0.695 120.498 121.223 -0.050 0.000 1.994 278 L HA -0.183 4.154 4.340 -0.005 0.000 0.208 278 L C 2.272 179.135 176.870 -0.010 0.000 1.071 278 L CA 2.063 56.906 54.840 0.006 0.000 0.745 278 L CB -1.576 40.509 42.059 0.045 0.000 0.892 278 L HN 0.119 nan 8.230 nan 0.000 0.431 279 H N -0.895 118.124 119.070 -0.086 0.000 2.423 279 H HA -0.099 4.454 4.556 -0.005 0.000 0.297 279 H C 2.267 177.567 175.328 -0.048 0.000 1.075 279 H CA 1.251 57.271 56.048 -0.048 0.000 1.342 279 H CB 0.167 29.904 29.762 -0.041 0.000 1.395 279 H HN 0.371 nan 8.280 nan 0.000 0.530 280 R N 1.073 121.599 120.500 0.045 0.000 2.092 280 R HA -0.068 4.269 4.340 -0.005 0.000 0.231 280 R C 2.385 178.660 176.300 -0.043 0.000 1.119 280 R CA 1.043 57.144 56.100 0.001 0.000 0.970 280 R CB -0.064 30.227 30.300 -0.014 0.000 0.864 280 R HN 0.211 nan 8.270 nan 0.000 0.440 281 A N 0.459 123.233 122.820 -0.077 0.000 2.015 281 A HA -0.085 4.232 4.320 -0.005 0.000 0.219 281 A C 1.948 179.428 177.584 -0.173 0.000 1.163 281 A CA 1.121 53.073 52.037 -0.141 0.000 0.646 281 A CB -0.234 18.649 19.000 -0.195 0.000 0.806 281 A HN 0.347 nan 8.150 nan 0.000 0.448 282 M N -0.309 119.208 119.600 -0.138 0.000 2.561 282 M HA 0.199 4.676 4.480 -0.005 0.000 0.238 282 M C 0.213 176.459 176.300 -0.089 0.000 1.131 282 M CA 0.013 55.224 55.300 -0.148 0.000 1.046 282 M CB -0.233 32.286 32.600 -0.135 0.000 1.532 282 M HN 0.270 nan 8.290 nan 0.000 0.497 283 L N 0.000 121.190 121.223 -0.056 0.000 2.949 283 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 283 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 283 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502