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 3k9m_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPASFDAREQ WPQcPTIKEI RDQGScGSCW AFGAVEAISD RIcIHTNAHV DATA SEQUENCE SVEVSAEDLL TccGSMcGDG cNGGYPAEAW NFWTRKGLVS GGLYESHVGc DATA SEQUENCE RPYSIPPcEH HVNGSRPPcT GEGDTPKcSK IcEPGYSPTY KQDKHYGYNS DATA SEQUENCE YSVSNSEKDI MAEIYKNGPV EGAFSVYSDF LLYKSGVYQH VTGEMMGGHA DATA SEQUENCE IRILGWGVEN GTPYWLVANS WNTDWGDNGF FKILRGQDHC GIESEVVAGI DATA SEQUENCE PRTD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.802 176.870 -0.113 0.000 1.165 1 L CA 0.000 54.716 54.840 -0.207 0.000 0.813 1 L CB 0.000 41.942 42.059 -0.195 0.000 0.961 2 P HA 0.495 nan 4.420 nan 0.000 0.302 2 P C 0.489 177.928 177.300 0.233 0.000 1.307 2 P CA 0.357 63.488 63.100 0.052 0.000 0.754 2 P CB 1.078 32.773 31.700 -0.008 0.000 1.298 3 A N -0.473 122.418 122.820 0.119 0.000 1.963 3 A HA 0.268 4.588 4.320 0.001 0.000 0.207 3 A C 0.918 178.504 177.584 0.003 0.000 1.243 3 A CA 1.035 53.141 52.037 0.114 0.000 0.728 3 A CB -0.599 18.414 19.000 0.022 0.000 0.895 3 A HN 0.683 nan 8.150 nan 0.000 0.467 4 S N -1.607 113.953 115.700 -0.234 0.000 2.540 4 S HA 0.717 5.187 4.470 0.001 0.000 0.275 4 S C -1.214 173.016 174.600 -0.616 0.000 1.123 4 S CA -0.556 57.320 58.200 -0.539 0.000 0.907 4 S CB 1.478 64.506 63.200 -0.286 0.000 1.081 4 S HN 0.621 nan 8.310 nan 0.000 0.476 5 F N 1.758 121.003 119.950 -1.176 0.000 2.569 5 F HA 0.699 5.226 4.527 0.001 0.000 0.312 5 F C -1.676 173.842 175.800 -0.471 0.000 1.109 5 F CA -0.538 56.929 58.000 -0.889 0.000 0.919 5 F CB 2.132 40.265 39.000 -1.445 0.000 1.211 5 F HN 0.770 nan 8.300 nan 0.000 0.446 6 D N 3.892 123.637 120.400 -1.092 0.000 2.476 6 D HA 0.456 5.097 4.640 0.001 0.000 0.251 6 D C 0.265 176.099 176.300 -0.777 0.000 1.291 6 D CA 0.018 53.622 54.000 -0.659 0.000 0.939 6 D CB 1.914 42.482 40.800 -0.387 0.000 1.221 6 D HN 0.672 nan 8.370 nan 0.000 0.567 7 A N 3.737 126.306 122.820 -0.418 0.000 2.070 7 A HA -0.144 4.177 4.320 0.001 0.000 0.220 7 A C 1.867 179.460 177.584 0.014 0.000 1.159 7 A CA 1.088 53.091 52.037 -0.057 0.000 0.656 7 A CB -0.109 19.101 19.000 0.350 0.000 0.800 7 A HN 0.545 nan 8.150 nan 0.000 0.453 8 R N 0.110 120.566 120.500 -0.073 0.000 2.189 8 R HA -0.041 4.299 4.340 0.001 0.000 0.223 8 R C 1.855 178.089 176.300 -0.111 0.000 1.092 8 R CA 1.448 57.514 56.100 -0.057 0.000 0.989 8 R CB -0.128 30.104 30.300 -0.113 0.000 0.876 8 R HN 0.689 nan 8.270 nan 0.000 0.457 9 E N -0.248 119.818 120.200 -0.224 0.000 2.075 9 E HA -0.126 4.224 4.350 0.001 0.000 0.190 9 E C 1.805 178.227 176.600 -0.298 0.000 0.969 9 E CA 0.498 56.751 56.400 -0.244 0.000 0.815 9 E CB 0.000 29.528 29.700 -0.287 0.000 0.776 9 E HN 0.077 nan 8.360 nan 0.000 0.457 10 Q N -0.248 119.264 119.800 -0.479 0.000 2.226 10 Q HA -0.116 4.224 4.340 0.001 0.000 0.204 10 Q C -0.088 175.390 176.000 -0.869 0.000 0.975 10 Q CA 1.015 56.380 55.803 -0.730 0.000 0.866 10 Q CB 0.217 28.318 28.738 -1.061 0.000 0.915 10 Q HN 0.270 nan 8.270 nan 0.000 0.440 11 W N 0.369 121.645 121.300 -0.041 0.000 1.890 11 W HA 0.307 4.968 4.660 0.001 0.000 0.293 11 W C -2.044 174.461 176.519 -0.022 0.000 0.895 11 W CA -1.637 55.699 57.345 -0.016 0.000 1.968 11 W CB 1.050 30.512 29.460 0.003 0.000 2.198 11 W HN 0.104 nan 8.180 nan 0.000 0.401 12 P HA -0.137 nan 4.420 nan 0.000 0.237 12 P C 0.790 178.136 177.300 0.077 0.000 1.178 12 P CA 1.278 64.408 63.100 0.050 0.000 0.766 12 P CB 0.392 32.087 31.700 -0.008 0.000 0.876 13 Q N -1.231 118.636 119.800 0.112 0.000 2.451 13 Q HA 0.059 4.399 4.340 0.001 0.000 0.206 13 Q C 0.681 176.735 176.000 0.090 0.000 0.947 13 Q CA 0.446 56.304 55.803 0.091 0.000 0.937 13 Q CB -0.892 27.899 28.738 0.088 0.000 1.025 13 Q HN 0.156 nan 8.270 nan 0.000 0.511 14 c N 3.537 122.206 118.600 0.116 0.000 2.125 14 c HA 0.294 4.864 4.570 0.001 0.000 0.355 14 c C -1.151 172.988 174.090 0.082 0.000 1.047 14 c CA -1.654 54.726 56.329 0.086 0.000 1.501 14 c CB 0.346 42.906 42.510 0.084 0.000 1.783 14 c HN 0.378 nan 8.230 nan 0.000 0.455 15 P HA -0.235 nan 4.420 nan 0.000 0.218 15 P C 1.752 179.095 177.300 0.071 0.000 1.154 15 P CA 2.248 65.389 63.100 0.070 0.000 0.872 15 P CB -0.123 31.616 31.700 0.066 0.000 0.790 16 T N -1.262 113.326 114.554 0.056 0.000 2.869 16 T HA -0.146 4.205 4.350 0.001 0.000 0.270 16 T C 1.737 176.479 174.700 0.069 0.000 1.082 16 T CA 1.160 63.286 62.100 0.042 0.000 1.123 16 T CB -1.087 67.785 68.868 0.006 0.000 0.856 16 T HN 0.104 nan 8.240 nan 0.000 0.499 17 I N 0.610 121.239 120.570 0.098 0.000 3.111 17 I HA 0.056 4.227 4.170 0.001 0.000 0.272 17 I C 2.177 178.417 176.117 0.205 0.000 1.268 17 I CA 0.842 62.228 61.300 0.143 0.000 1.467 17 I CB -0.383 37.716 38.000 0.166 0.000 1.087 17 I HN 0.430 nan 8.210 nan 0.000 0.467 18 K N 1.025 121.534 120.400 0.182 0.000 2.413 18 K HA 0.301 4.621 4.320 0.001 0.000 0.204 18 K C 0.197 176.965 176.600 0.280 0.000 1.041 18 K CA -0.240 56.190 56.287 0.239 0.000 1.082 18 K CB 0.487 33.044 32.500 0.095 0.000 0.871 18 K HN 0.027 nan 8.250 nan 0.000 0.535 19 E N 1.367 121.679 120.200 0.187 0.000 2.313 19 E HA 0.301 4.651 4.350 0.001 0.000 0.272 19 E C -0.872 175.759 176.600 0.052 0.000 1.038 19 E CA -0.451 56.017 56.400 0.114 0.000 0.863 19 E CB 0.826 30.561 29.700 0.058 0.000 1.060 19 E HN 0.129 nan 8.360 nan 0.000 0.402 20 I N 3.630 124.209 120.570 0.015 0.000 2.447 20 I HA 0.349 4.519 4.170 0.001 0.000 0.287 20 I C -0.385 175.692 176.117 -0.067 0.000 1.023 20 I CA -0.585 60.664 61.300 -0.086 0.000 1.083 20 I CB 1.563 39.514 38.000 -0.082 0.000 1.245 20 I HN 0.510 nan 8.210 nan 0.000 0.434 21 R N 3.030 123.453 120.500 -0.130 0.000 2.540 21 R HA 0.382 4.723 4.340 0.001 0.000 0.287 21 R C -0.391 175.749 176.300 -0.266 0.000 0.980 21 R CA -0.695 55.309 56.100 -0.159 0.000 0.966 21 R CB 1.427 31.654 30.300 -0.123 0.000 1.106 21 R HN 0.412 nan 8.270 nan 0.000 0.480 22 D N 1.830 122.097 120.400 -0.222 0.000 2.317 22 D HA 0.015 4.656 4.640 0.001 0.000 0.234 22 D C 0.358 176.420 176.300 -0.397 0.000 1.112 22 D CA -0.184 53.697 54.000 -0.199 0.000 0.840 22 D CB 1.367 42.153 40.800 -0.024 0.000 1.078 22 D HN 0.597 nan 8.370 nan 0.000 0.486 23 Q N 3.027 122.508 119.800 -0.532 0.000 2.378 23 Q HA 0.161 4.502 4.340 0.001 0.000 0.205 23 Q C 1.228 177.259 176.000 0.052 0.000 0.954 23 Q CA 0.452 55.900 55.803 -0.592 0.000 0.901 23 Q CB 0.192 28.640 28.738 -0.484 0.000 0.981 23 Q HN 0.627 nan 8.270 nan 0.000 0.483 24 G N 1.685 110.505 108.800 0.032 0.000 2.596 24 G HA2 -0.361 3.599 3.960 0.001 0.000 0.258 24 G HA3 -0.361 3.599 3.960 0.001 0.000 0.258 24 G C 0.503 175.408 174.900 0.008 0.000 1.207 24 G CA 0.484 45.636 45.100 0.086 0.000 0.954 24 G HN 0.772 nan 8.290 nan 0.000 0.551 25 S N -0.659 115.063 115.700 0.037 0.000 2.952 25 S HA 0.528 4.999 4.470 0.001 0.000 0.251 25 S C 0.460 175.069 174.600 0.015 0.000 1.021 25 S CA 0.874 59.065 58.200 -0.014 0.000 1.067 25 S CB -0.549 62.634 63.200 -0.029 0.000 1.002 25 S HN 2.220 nan 8.310 nan 0.000 0.574 26 c N -0.656 117.987 118.600 0.073 0.000 2.971 26 c HA 0.943 5.513 4.570 0.001 0.000 0.310 26 c C 1.498 175.673 174.090 0.142 0.000 1.285 26 c CA -0.075 56.313 56.329 0.098 0.000 1.593 26 c CB 0.722 43.300 42.510 0.115 0.000 2.076 26 c HN 0.398 nan 8.230 nan 0.000 0.472 27 G N 1.170 110.068 108.800 0.163 0.000 3.262 27 G HA2 0.136 4.096 3.960 0.001 0.000 0.222 27 G HA3 0.136 4.096 3.960 0.001 0.000 0.222 27 G C 1.039 176.120 174.900 0.301 0.000 1.269 27 G CA 0.645 45.878 45.100 0.222 0.000 1.032 27 G HN 1.390 nan 8.290 nan 0.000 0.502 28 S N -0.599 115.208 115.700 0.177 0.000 2.711 28 S HA -0.155 4.316 4.470 0.001 0.000 0.237 28 S C 2.323 176.798 174.600 -0.209 0.000 0.971 28 S CA 0.654 58.765 58.200 -0.149 0.000 0.964 28 S CB -1.337 61.937 63.200 0.124 0.000 0.775 28 S HN 0.709 nan 8.310 nan 0.000 0.540 29 C N 1.424 120.718 119.300 -0.010 0.000 2.413 29 C HA -0.061 4.400 4.460 0.001 0.000 0.276 29 C C 2.763 177.654 174.990 -0.165 0.000 1.236 29 C CA 0.478 59.474 59.018 -0.036 0.000 1.735 29 C CB -2.090 25.614 27.740 -0.060 0.000 2.031 29 C HN 0.891 nan 8.230 nan 0.000 0.474 30 W N 2.674 123.949 121.300 -0.042 0.000 2.313 30 W HA -0.107 4.553 4.660 0.000 0.000 0.293 30 W C 2.069 178.549 176.519 -0.066 0.000 1.216 30 W CA 1.740 59.049 57.345 -0.060 0.000 1.223 30 W CB -1.386 28.027 29.460 -0.079 0.000 1.138 30 W HN 0.541 nan 8.180 nan 0.000 0.535 31 A N 0.512 122.621 122.820 -1.185 0.000 1.887 31 A HA 0.065 4.386 4.320 0.001 0.000 0.212 31 A C 1.867 179.009 177.584 -0.736 0.000 1.198 31 A CA 0.888 52.206 52.037 -1.198 0.000 0.628 31 A CB -1.343 16.542 19.000 -1.859 0.000 0.847 31 A HN 0.143 nan 8.150 nan 0.000 0.449 32 F N 0.857 120.469 119.950 -0.564 0.000 2.095 32 F HA -0.125 4.403 4.527 0.001 0.000 0.298 32 F C 2.710 178.323 175.800 -0.313 0.000 1.104 32 F CA 1.488 59.245 58.000 -0.405 0.000 1.232 32 F CB -0.858 37.925 39.000 -0.361 0.000 0.987 32 F HN 0.293 nan 8.300 nan 0.000 0.475 33 G N -0.548 108.206 108.800 -0.077 0.000 2.469 33 G HA2 -0.258 3.702 3.960 0.001 0.000 0.219 33 G HA3 -0.258 3.702 3.960 0.001 0.000 0.219 33 G C 1.839 176.706 174.900 -0.055 0.000 1.150 33 G CA 1.038 46.109 45.100 -0.049 0.000 0.763 33 G HN 0.497 nan 8.290 nan 0.000 0.561 34 A N 0.458 123.175 122.820 -0.172 0.000 1.841 34 A HA 0.068 4.388 4.320 0.001 0.000 0.214 34 A C 2.755 179.915 177.584 -0.707 0.000 1.195 34 A CA 2.831 54.578 52.037 -0.482 0.000 0.611 34 A CB -0.979 17.649 19.000 -0.620 0.000 0.835 34 A HN 0.891 nan 8.150 nan 0.000 0.443 35 V N -1.694 117.877 119.914 -0.572 0.000 2.295 35 V HA -0.260 3.860 4.120 0.001 0.000 0.246 35 V C 1.997 177.858 176.094 -0.389 0.000 1.049 35 V CA 2.355 64.332 62.300 -0.538 0.000 1.024 35 V CB -1.395 30.136 31.823 -0.487 0.000 0.648 35 V HN 0.599 nan 8.190 nan 0.000 0.447 36 E N 1.312 121.358 120.200 -0.256 0.000 2.065 36 E HA -0.232 4.118 4.350 0.001 0.000 0.201 36 E C 2.391 178.918 176.600 -0.123 0.000 1.016 36 E CA 1.876 58.191 56.400 -0.142 0.000 0.818 36 E CB -0.516 29.140 29.700 -0.075 0.000 0.749 36 E HN 0.715 nan 8.360 nan 0.000 0.453 37 A N 0.996 123.759 122.820 -0.094 0.000 1.898 37 A HA -0.151 4.170 4.320 0.001 0.000 0.216 37 A C 2.193 179.749 177.584 -0.046 0.000 1.181 37 A CA 1.015 53.075 52.037 0.038 0.000 0.620 37 A CB -0.577 18.588 19.000 0.275 0.000 0.819 37 A HN 0.162 nan 8.150 nan 0.000 0.442 38 I N -0.020 120.313 120.570 -0.395 0.000 2.208 38 I HA -0.260 3.910 4.170 0.001 0.000 0.245 38 I C 2.650 178.580 176.117 -0.312 0.000 1.097 38 I CA 1.596 62.516 61.300 -0.633 0.000 1.363 38 I CB -0.553 36.646 38.000 -1.335 0.000 1.051 38 I HN 0.251 nan 8.210 nan 0.000 0.413 39 S N 0.613 116.152 115.700 -0.269 0.000 2.359 39 S HA -0.208 4.262 4.470 0.001 0.000 0.224 39 S C 1.587 176.133 174.600 -0.091 0.000 1.035 39 S CA 1.584 59.682 58.200 -0.171 0.000 1.018 39 S CB -0.365 62.743 63.200 -0.153 0.000 0.876 39 S HN 0.449 nan 8.310 nan 0.000 0.448 40 D N 1.085 121.449 120.400 -0.059 0.000 2.104 40 D HA -0.092 4.548 4.640 0.001 0.000 0.194 40 D C 2.177 178.443 176.300 -0.058 0.000 0.994 40 D CA 1.060 55.038 54.000 -0.036 0.000 0.830 40 D CB -0.250 40.557 40.800 0.011 0.000 0.959 40 D HN 0.389 nan 8.370 nan 0.000 0.452 41 R N 0.187 120.703 120.500 0.026 0.000 2.075 41 R HA 0.000 4.341 4.340 0.001 0.000 0.232 41 R C 2.651 179.099 176.300 0.247 0.000 1.126 41 R CA 0.485 56.691 56.100 0.176 0.000 0.963 41 R CB -0.380 30.112 30.300 0.320 0.000 0.858 41 R HN 0.198 nan 8.270 nan 0.000 0.435 42 I N 0.534 121.194 120.570 0.150 0.000 2.113 42 I HA -0.438 3.732 4.170 0.001 0.000 0.242 42 I C 2.793 178.946 176.117 0.060 0.000 1.064 42 I CA 1.397 62.777 61.300 0.133 0.000 1.320 42 I CB -0.332 37.704 38.000 0.061 0.000 1.028 42 I HN 0.331 nan 8.210 nan 0.000 0.406 43 c N 0.676 119.265 118.600 -0.018 0.000 2.440 43 c HA -0.118 4.452 4.570 0.001 0.000 0.278 43 c C 2.696 176.697 174.090 -0.148 0.000 1.295 43 c CA 0.668 56.960 56.329 -0.061 0.000 1.738 43 c CB -0.961 41.511 42.510 -0.063 0.000 1.987 43 c HN 0.403 nan 8.230 nan 0.000 0.492 44 I N -0.036 120.358 120.570 -0.293 0.000 2.163 44 I HA -0.179 3.992 4.170 0.001 0.000 0.240 44 I C 2.166 178.031 176.117 -0.420 0.000 1.081 44 I CA 1.540 62.457 61.300 -0.637 0.000 1.353 44 I CB -0.648 36.673 38.000 -1.131 0.000 1.054 44 I HN 0.435 nan 8.210 nan 0.000 0.407 45 H N -0.128 118.859 119.070 -0.138 0.000 2.553 45 H HA 0.048 4.604 4.556 0.001 0.000 0.269 45 H C 1.413 176.719 175.328 -0.036 0.000 1.011 45 H CA 1.369 57.383 56.048 -0.057 0.000 1.150 45 H CB -0.255 29.502 29.762 -0.009 0.000 1.339 45 H HN 0.455 nan 8.280 nan 0.000 0.604 46 T N -2.670 111.911 114.554 0.044 0.000 3.084 46 T HA 0.017 4.367 4.350 0.001 0.000 0.270 46 T C 0.431 175.158 174.700 0.046 0.000 1.008 46 T CA -0.548 61.568 62.100 0.026 0.000 0.900 46 T CB 0.136 69.035 68.868 0.051 0.000 1.084 46 T HN 0.074 nan 8.240 nan 0.000 0.538 47 N N 1.935 120.657 118.700 0.036 0.000 2.727 47 N HA -0.240 4.500 4.740 0.001 0.000 0.249 47 N C 0.955 176.566 175.510 0.168 0.000 1.048 47 N CA 0.994 54.109 53.050 0.108 0.000 0.714 47 N CB -1.782 36.786 38.487 0.135 0.000 0.959 47 N HN 1.166 nan 8.380 nan 0.000 0.544 48 A N -2.132 120.730 122.820 0.070 0.000 3.172 48 A HA -0.338 3.982 4.320 0.001 0.000 0.263 48 A C 1.392 178.935 177.584 -0.070 0.000 1.215 48 A CA 1.614 53.654 52.037 0.006 0.000 1.065 48 A CB -2.213 16.794 19.000 0.011 0.000 1.148 48 A HN 0.771 nan 8.150 nan 0.000 0.904 49 H N -1.400 117.590 119.070 -0.134 0.000 2.462 49 H HA 0.114 4.670 4.556 0.001 0.000 0.292 49 H C 0.324 175.454 175.328 -0.331 0.000 1.049 49 H CA 1.511 57.434 56.048 -0.209 0.000 1.334 49 H CB 0.268 29.968 29.762 -0.102 0.000 1.404 49 H HN 0.408 nan 8.280 nan 0.000 0.544 50 V N 1.882 121.750 119.914 -0.078 0.000 2.334 50 V HA 0.151 4.271 4.120 0.001 0.000 0.281 50 V C -0.311 175.734 176.094 -0.082 0.000 1.016 50 V CA -0.374 61.882 62.300 -0.072 0.000 0.832 50 V CB 1.592 33.457 31.823 0.071 0.000 0.999 50 V HN 0.095 nan 8.190 nan 0.000 0.439 51 S N 4.355 120.001 115.700 -0.089 0.000 2.566 51 S HA 0.718 5.188 4.470 0.001 0.000 0.324 51 S C -0.360 174.280 174.600 0.066 0.000 1.081 51 S CA -0.584 57.617 58.200 0.001 0.000 1.105 51 S CB 1.548 64.772 63.200 0.041 0.000 0.981 51 S HN 0.841 nan 8.310 nan 0.000 0.464 52 V N 0.721 120.624 119.914 -0.018 0.000 3.007 52 V HA 0.630 4.750 4.120 0.001 0.000 0.311 52 V C -0.939 175.104 176.094 -0.085 0.000 1.120 52 V CA -1.029 61.243 62.300 -0.048 0.000 0.980 52 V CB 2.048 33.781 31.823 -0.151 0.000 1.033 52 V HN 0.704 nan 8.190 nan 0.000 0.429 53 E N 2.622 122.778 120.200 -0.075 0.000 2.001 53 E HA 0.382 4.732 4.350 0.001 0.000 0.279 53 E C -0.474 176.037 176.600 -0.149 0.000 1.045 53 E CA -0.474 55.866 56.400 -0.099 0.000 0.833 53 E CB 1.740 31.401 29.700 -0.066 0.000 1.077 53 E HN 0.664 nan 8.360 nan 0.000 0.397 54 V N 2.749 122.542 119.914 -0.202 0.000 2.694 54 V HA -0.104 4.016 4.120 0.001 0.000 0.306 54 V C 0.873 176.835 176.094 -0.221 0.000 1.054 54 V CA 0.262 62.425 62.300 -0.229 0.000 1.161 54 V CB 1.225 32.872 31.823 -0.294 0.000 0.916 54 V HN 0.591 nan 8.190 nan 0.000 0.490 55 S N 3.838 119.428 115.700 -0.184 0.000 2.498 55 S HA 0.307 4.777 4.470 0.001 0.000 0.281 55 S C 1.147 175.600 174.600 -0.244 0.000 1.265 55 S CA -0.085 58.011 58.200 -0.173 0.000 1.071 55 S CB 0.903 64.037 63.200 -0.109 0.000 0.894 55 S HN 0.957 nan 8.310 nan 0.000 0.491 56 A N 4.773 127.400 122.820 -0.323 0.000 1.854 56 A HA 0.048 4.368 4.320 0.001 0.000 0.214 56 A C 1.924 179.357 177.584 -0.252 0.000 1.192 56 A CA 1.442 53.181 52.037 -0.497 0.000 0.611 56 A CB -1.065 17.333 19.000 -1.003 0.000 0.832 56 A HN 0.870 nan 8.150 nan 0.000 0.442 57 E N 0.092 120.259 120.200 -0.055 0.000 2.136 57 E HA -0.277 4.074 4.350 0.001 0.000 0.202 57 E C 1.645 178.231 176.600 -0.023 0.000 1.019 57 E CA 1.803 58.197 56.400 -0.009 0.000 0.819 57 E CB -0.183 29.522 29.700 0.008 0.000 0.739 57 E HN 0.585 nan 8.360 nan 0.000 0.458 58 D N -0.889 119.500 120.400 -0.019 0.000 2.084 58 D HA -0.140 4.501 4.640 0.001 0.000 0.196 58 D C 1.884 178.198 176.300 0.023 0.000 0.985 58 D CA 0.896 54.926 54.000 0.051 0.000 0.826 58 D CB -0.250 40.587 40.800 0.061 0.000 0.978 58 D HN 0.235 nan 8.370 nan 0.000 0.456 59 L N 0.155 121.338 121.223 -0.065 0.000 2.083 59 L HA -0.040 4.300 4.340 0.001 0.000 0.209 59 L C 2.160 178.951 176.870 -0.131 0.000 1.083 59 L CA 1.365 56.135 54.840 -0.116 0.000 0.752 59 L CB -0.888 41.046 42.059 -0.209 0.000 0.899 59 L HN 0.140 nan 8.230 nan 0.000 0.433 60 L N -0.751 120.395 121.223 -0.129 0.000 2.005 60 L HA -0.158 4.182 4.340 0.001 0.000 0.207 60 L C 2.598 179.484 176.870 0.028 0.000 1.072 60 L CA 2.532 57.361 54.840 -0.019 0.000 0.744 60 L CB -0.958 41.061 42.059 -0.067 0.000 0.895 60 L HN 0.608 nan 8.230 nan 0.000 0.433 61 T N -4.598 109.952 114.554 -0.006 0.000 2.894 61 T HA -0.117 4.233 4.350 0.001 0.000 0.258 61 T C 1.901 176.597 174.700 -0.008 0.000 1.043 61 T CA 1.112 63.213 62.100 0.003 0.000 1.141 61 T CB -1.175 67.697 68.868 0.006 0.000 0.873 61 T HN 0.401 nan 8.240 nan 0.000 0.449 62 c N 0.585 119.184 118.600 -0.002 0.000 2.504 62 c HA 0.287 4.857 4.570 0.001 0.000 0.279 62 c C 3.155 177.156 174.090 -0.149 0.000 1.358 62 c CA -0.382 55.971 56.329 0.039 0.000 1.747 62 c CB -1.364 41.280 42.510 0.224 0.000 2.037 62 c HN 0.783 nan 8.230 nan 0.000 0.503 63 c N 1.000 119.233 118.600 -0.611 0.000 2.435 63 c HA 0.218 4.789 4.570 0.001 0.000 0.279 63 c C 2.394 176.292 174.090 -0.321 0.000 1.321 63 c CA 1.301 57.053 56.329 -0.963 0.000 1.752 63 c CB -1.726 40.073 42.510 -1.186 0.000 1.959 63 c HN 0.742 nan 8.230 nan 0.000 0.500 64 G N 0.814 109.518 108.800 -0.160 0.000 2.702 64 G HA2 -0.506 3.454 3.960 0.001 0.000 0.342 64 G HA3 -0.506 3.454 3.960 0.001 0.000 0.342 64 G C 1.466 176.327 174.900 -0.065 0.000 1.258 64 G CA 2.390 47.457 45.100 -0.055 0.000 0.990 64 G HN 1.322 nan 8.290 nan 0.000 0.548 65 S N -0.246 115.423 115.700 -0.052 0.000 2.419 65 S HA 0.052 4.523 4.470 0.001 0.000 0.233 65 S C 2.379 176.940 174.600 -0.066 0.000 1.016 65 S CA 2.103 60.272 58.200 -0.051 0.000 0.974 65 S CB -0.182 63.001 63.200 -0.029 0.000 0.786 65 S HN 0.541 nan 8.310 nan 0.000 0.492 66 M N 0.181 119.739 119.600 -0.070 0.000 2.374 66 M HA 0.059 4.539 4.480 0.001 0.000 0.264 66 M C 0.398 176.654 176.300 -0.073 0.000 1.067 66 M CA 0.768 56.037 55.300 -0.051 0.000 1.103 66 M CB -0.297 32.295 32.600 -0.013 0.000 1.402 66 M HN 0.451 nan 8.290 nan 0.000 0.444 67 c N 0.905 119.423 118.600 -0.135 0.000 2.849 67 c HA 0.600 5.171 4.570 0.001 0.000 0.271 67 c C 0.897 174.748 174.090 -0.399 0.000 1.519 67 c CA -0.181 56.032 56.329 -0.192 0.000 1.783 67 c CB -1.087 41.318 42.510 -0.176 0.000 2.869 67 c HN 0.803 nan 8.230 nan 0.000 0.527 68 G N 1.317 109.976 108.800 -0.234 0.000 2.342 68 G HA2 -0.037 3.924 3.960 0.001 0.000 0.220 68 G HA3 -0.037 3.924 3.960 0.001 0.000 0.220 68 G C -0.918 173.851 174.900 -0.218 0.000 1.243 68 G CA 0.011 44.943 45.100 -0.280 0.000 1.083 68 G HN 0.124 nan 8.290 nan 0.000 0.500 69 D N 0.737 121.006 120.400 -0.217 0.000 2.894 69 D HA 0.532 5.172 4.640 0.001 0.000 0.273 69 D C 1.438 177.733 176.300 -0.009 0.000 1.328 69 D CA 1.798 55.746 54.000 -0.088 0.000 0.845 69 D CB -0.308 40.455 40.800 -0.063 0.000 1.072 69 D HN 1.747 nan 8.370 nan 0.000 0.484 70 G N 0.202 109.035 108.800 0.055 0.000 2.596 70 G HA2 -0.408 3.552 3.960 0.001 0.000 0.304 70 G HA3 -0.408 3.552 3.960 0.001 0.000 0.304 70 G C 1.462 176.556 174.900 0.323 0.000 1.189 70 G CA 0.267 45.511 45.100 0.240 0.000 0.986 70 G HN 0.427 nan 8.290 nan 0.000 0.548 71 c N 1.735 120.455 118.600 0.200 0.000 2.485 71 c HA 0.159 4.730 4.570 0.001 0.000 0.283 71 c C 1.888 176.062 174.090 0.141 0.000 1.478 71 c CA 0.971 57.408 56.329 0.179 0.000 1.741 71 c CB -1.499 41.075 42.510 0.106 0.000 1.675 71 c HN 0.526 nan 8.230 nan 0.000 0.573 72 N N 0.395 119.162 118.700 0.111 0.000 2.234 72 N HA 0.288 5.028 4.740 0.001 0.000 0.227 72 N C 0.608 176.127 175.510 0.015 0.000 1.151 72 N CA 0.833 53.911 53.050 0.047 0.000 0.865 72 N CB 0.708 39.200 38.487 0.009 0.000 1.066 72 N HN 0.579 nan 8.380 nan 0.000 0.515 73 G N -1.002 107.853 108.800 0.091 0.000 2.612 73 G HA2 0.284 4.245 3.960 0.001 0.000 0.686 73 G HA3 0.284 4.245 3.960 0.001 0.000 0.686 73 G C -0.459 174.101 174.900 -0.566 0.000 1.274 73 G CA -0.600 44.472 45.100 -0.047 0.000 0.849 73 G HN 0.472 nan 8.290 nan 0.000 0.595 74 G N -1.842 106.300 108.800 -1.096 0.000 2.495 74 G HA2 0.653 4.613 3.960 0.001 0.000 0.294 74 G HA3 0.653 4.613 3.960 0.001 0.000 0.294 74 G C -1.729 172.515 174.900 -1.094 0.000 1.397 74 G CA -0.589 43.533 45.100 -1.631 0.000 0.790 74 G HN 1.102 nan 8.290 nan 0.000 0.486 75 Y N 1.814 121.768 120.300 -0.576 0.000 2.700 75 Y HA 0.320 4.871 4.550 0.001 0.000 0.333 75 Y C -1.093 174.813 175.900 0.011 0.000 1.036 75 Y CA -1.812 56.172 58.100 -0.193 0.000 1.287 75 Y CB 1.950 40.316 38.460 -0.158 0.000 1.132 75 Y HN 0.345 nan 8.280 nan 0.000 0.510 76 P HA -0.280 nan 4.420 nan 0.000 0.218 76 P C 1.269 178.814 177.300 0.409 0.000 1.146 76 P CA 1.732 65.054 63.100 0.371 0.000 0.813 76 P CB 0.380 32.264 31.700 0.306 0.000 0.778 77 A N 0.982 123.978 122.820 0.295 0.000 1.883 77 A HA -0.205 4.116 4.320 0.001 0.000 0.217 77 A C 2.312 180.066 177.584 0.284 0.000 1.186 77 A CA 1.540 53.727 52.037 0.251 0.000 0.624 77 A CB -1.129 17.964 19.000 0.154 0.000 0.822 77 A HN 0.131 nan 8.150 nan 0.000 0.444 78 E N -0.187 120.154 120.200 0.235 0.000 2.058 78 E HA -0.198 4.152 4.350 0.001 0.000 0.194 78 E C 2.393 179.152 176.600 0.265 0.000 0.997 78 E CA 1.162 57.682 56.400 0.200 0.000 0.801 78 E CB -0.488 29.283 29.700 0.118 0.000 0.746 78 E HN 0.592 nan 8.360 nan 0.000 0.450 79 A N 0.929 123.922 122.820 0.289 0.000 1.927 79 A HA -0.206 4.114 4.320 0.001 0.000 0.220 79 A C 1.874 179.571 177.584 0.189 0.000 1.185 79 A CA 1.664 53.846 52.037 0.242 0.000 0.639 79 A CB -1.155 17.972 19.000 0.212 0.000 0.820 79 A HN 0.330 nan 8.150 nan 0.000 0.451 80 W N -0.238 121.166 121.300 0.173 0.000 2.436 80 W HA -0.015 4.645 4.660 0.001 0.000 0.284 80 W C 2.177 178.876 176.519 0.301 0.000 1.225 80 W CA 1.041 58.512 57.345 0.211 0.000 1.271 80 W CB -0.609 28.915 29.460 0.108 0.000 1.114 80 W HN 0.438 nan 8.180 nan 0.000 0.559 81 N N -0.448 118.502 118.700 0.416 0.000 2.120 81 N HA -0.227 4.513 4.740 0.001 0.000 0.188 81 N C 1.679 177.356 175.510 0.278 0.000 1.024 81 N CA 1.566 54.790 53.050 0.291 0.000 0.852 81 N CB -0.540 38.082 38.487 0.224 0.000 1.003 81 N HN 0.045 nan 8.380 nan 0.000 0.424 82 F N 0.156 120.205 119.950 0.166 0.000 2.113 82 F HA -0.165 4.362 4.527 0.001 0.000 0.297 82 F C 2.097 177.981 175.800 0.139 0.000 1.103 82 F CA 1.088 59.161 58.000 0.122 0.000 1.248 82 F CB -0.283 38.780 39.000 0.105 0.000 0.999 82 F HN 0.144 nan 8.300 nan 0.000 0.475 83 W N 1.730 123.031 121.300 0.001 0.000 2.290 83 W HA -0.290 4.371 4.660 0.001 0.000 0.311 83 W C 2.244 178.712 176.519 -0.086 0.000 1.238 83 W CA 2.879 60.154 57.345 -0.116 0.000 1.255 83 W CB -0.984 28.428 29.460 -0.080 0.000 1.145 83 W HN -0.040 nan 8.180 nan 0.000 0.506 84 T N 0.888 115.451 114.554 0.015 0.000 2.985 84 T HA -0.073 4.278 4.350 0.001 0.000 0.266 84 T C 1.799 176.455 174.700 -0.072 0.000 1.076 84 T CA 1.156 63.183 62.100 -0.122 0.000 1.135 84 T CB -0.023 68.823 68.868 -0.037 0.000 0.890 84 T HN 0.058 nan 8.240 nan 0.000 0.480 85 R N 1.688 122.138 120.500 -0.083 0.000 2.023 85 R HA 0.228 4.569 4.340 0.001 0.000 0.217 85 R C 1.804 178.030 176.300 -0.124 0.000 1.255 85 R CA 0.828 56.876 56.100 -0.087 0.000 0.981 85 R CB -0.293 29.964 30.300 -0.072 0.000 0.853 85 R HN 0.275 nan 8.270 nan 0.000 0.463 86 K N 0.613 120.742 120.400 -0.452 0.000 2.373 86 K HA 0.206 4.526 4.320 0.001 0.000 0.202 86 K C 0.593 176.714 176.600 -0.798 0.000 1.025 86 K CA 0.407 56.389 56.287 -0.507 0.000 1.115 86 K CB 0.910 33.062 32.500 -0.580 0.000 0.858 86 K HN 0.413 nan 8.250 nan 0.000 0.525 87 G N 1.923 110.241 108.800 -0.803 0.000 2.740 87 G HA2 -0.282 3.679 3.960 0.001 0.000 0.250 87 G HA3 -0.282 3.679 3.960 0.001 0.000 0.250 87 G C -0.632 174.052 174.900 -0.361 0.000 1.358 87 G CA -0.560 44.108 45.100 -0.721 0.000 0.897 87 G HN 0.176 nan 8.290 nan 0.000 0.567 88 L N -0.837 120.274 121.223 -0.186 0.000 2.465 88 L HA 0.645 4.986 4.340 0.001 0.000 0.257 88 L C 0.993 177.802 176.870 -0.102 0.000 0.988 88 L CA -0.985 53.803 54.840 -0.086 0.000 0.827 88 L CB 2.030 44.087 42.059 -0.005 0.000 1.397 88 L HN 0.984 nan 8.230 nan 0.000 0.410 89 V N -1.118 118.696 119.914 -0.167 0.000 4.175 89 V HA 0.737 4.857 4.120 0.001 0.000 0.272 89 V C 0.305 176.372 176.094 -0.046 0.000 1.171 89 V CA -0.164 62.067 62.300 -0.115 0.000 0.803 89 V CB 1.333 32.989 31.823 -0.278 0.000 1.223 89 V HN 0.871 nan 8.190 nan 0.000 0.413 90 S N -1.691 113.957 115.700 -0.086 0.000 2.677 90 S HA 0.830 5.300 4.470 0.001 0.000 0.304 90 S C 0.212 174.709 174.600 -0.172 0.000 1.108 90 S CA -0.029 58.095 58.200 -0.126 0.000 0.944 90 S CB 1.441 64.585 63.200 -0.093 0.000 1.127 90 S HN 1.609 nan 8.310 nan 0.000 0.511 91 G N -1.127 107.585 108.800 -0.146 0.000 3.581 91 G HA2 0.579 4.539 3.960 0.001 0.000 0.248 91 G HA3 0.579 4.539 3.960 0.001 0.000 0.248 91 G C 0.238 175.080 174.900 -0.096 0.000 1.037 91 G CA 0.026 45.054 45.100 -0.119 0.000 0.902 91 G HN 1.221 nan 8.290 nan 0.000 0.512 92 G N -0.074 108.675 108.800 -0.085 0.000 2.753 92 G HA2 0.555 4.515 3.960 0.001 0.000 0.297 92 G HA3 0.555 4.515 3.960 0.001 0.000 0.297 92 G C -1.937 172.964 174.900 0.002 0.000 1.430 92 G CA -0.444 44.633 45.100 -0.038 0.000 1.040 92 G HN 0.227 nan 8.290 nan 0.000 0.530 93 L N 1.872 123.136 121.223 0.068 0.000 2.401 93 L HA 0.544 4.884 4.340 0.001 0.000 0.266 93 L C -0.358 176.626 176.870 0.190 0.000 0.991 93 L CA -1.377 53.560 54.840 0.162 0.000 0.818 93 L CB 2.356 44.573 42.059 0.263 0.000 1.321 93 L HN 0.799 nan 8.230 nan 0.000 0.413 94 Y N 3.455 123.810 120.300 0.092 0.000 2.702 94 Y HA 0.054 4.604 4.550 0.001 0.000 0.336 94 Y C 0.747 176.698 175.900 0.084 0.000 1.235 94 Y CA 0.514 58.659 58.100 0.075 0.000 1.492 94 Y CB 0.470 38.967 38.460 0.061 0.000 1.308 94 Y HN 0.801 nan 8.280 nan 0.000 0.589 95 E N 2.225 122.260 120.200 -0.275 0.000 2.957 95 E HA -0.251 4.100 4.350 0.001 0.000 0.287 95 E C 0.041 176.611 176.600 -0.050 0.000 0.976 95 E CA 0.985 57.241 56.400 -0.239 0.000 0.907 95 E CB -1.937 27.508 29.700 -0.424 0.000 1.456 95 E HN 0.942 nan 8.360 nan 0.000 0.421 96 S N -0.246 115.471 115.700 0.029 0.000 3.524 96 S HA -0.288 4.182 4.470 0.001 0.000 0.377 96 S C -0.073 174.609 174.600 0.135 0.000 0.949 96 S CA 1.120 59.362 58.200 0.071 0.000 1.264 96 S CB -1.507 61.724 63.200 0.051 0.000 0.918 96 S HN 0.601 nan 8.310 nan 0.000 0.517 97 H N -0.398 118.696 119.070 0.040 0.000 2.621 97 H HA 0.528 5.084 4.556 0.001 0.000 0.360 97 H C 0.140 175.521 175.328 0.088 0.000 1.163 97 H CA -0.673 55.418 56.048 0.072 0.000 1.194 97 H CB 1.844 31.666 29.762 0.099 0.000 1.649 97 H HN 0.308 nan 8.280 nan 0.000 0.532 98 V N 4.128 123.819 119.914 -0.371 0.000 2.617 98 V HA 0.136 4.257 4.120 0.001 0.000 0.304 98 V C 0.757 176.746 176.094 -0.175 0.000 1.040 98 V CA 0.772 62.932 62.300 -0.235 0.000 1.149 98 V CB 0.226 31.889 31.823 -0.267 0.000 0.914 98 V HN 0.880 nan 8.190 nan 0.000 0.487 99 G N 4.526 113.185 108.800 -0.234 0.000 2.631 99 G HA2 0.080 4.041 3.960 0.001 0.000 0.271 99 G HA3 0.080 4.041 3.960 0.001 0.000 0.271 99 G C 1.116 175.622 174.900 -0.656 0.000 1.302 99 G CA 0.236 45.050 45.100 -0.477 0.000 1.002 99 G HN 1.148 nan 8.290 nan 0.000 0.519 100 c N -1.067 117.093 118.600 -0.734 0.000 2.541 100 c HA 0.218 4.789 4.570 0.001 0.000 0.282 100 c C 1.475 175.490 174.090 -0.125 0.000 1.263 100 c CA 0.373 56.455 56.329 -0.412 0.000 1.709 100 c CB -0.762 41.615 42.510 -0.222 0.000 2.097 100 c HN 0.574 nan 8.230 nan 0.000 0.480 101 R N 0.743 121.190 120.500 -0.088 0.000 2.402 101 R HA 0.357 4.697 4.340 0.001 0.000 0.290 101 R C -2.721 173.558 176.300 -0.034 0.000 1.321 101 R CA -1.331 54.756 56.100 -0.021 0.000 1.283 101 R CB 1.248 31.578 30.300 0.051 0.000 1.111 101 R HN 0.416 nan 8.270 nan 0.000 0.578 102 P HA -0.064 nan 4.420 nan 0.000 0.273 102 P C -0.961 176.381 177.300 0.071 0.000 1.250 102 P CA -0.362 62.742 63.100 0.007 0.000 0.793 102 P CB 0.468 32.163 31.700 -0.009 0.000 1.011 103 Y N 0.667 120.949 120.300 -0.030 0.000 2.402 103 Y HA 0.114 4.664 4.550 0.001 0.000 0.333 103 Y C 1.160 177.065 175.900 0.009 0.000 1.076 103 Y CA 0.871 58.971 58.100 -0.002 0.000 1.299 103 Y CB 0.283 38.788 38.460 0.075 0.000 1.197 103 Y HN 0.241 nan 8.280 nan 0.000 0.517 104 S N 4.730 120.255 115.700 -0.292 0.000 2.559 104 S HA 0.220 4.691 4.470 0.001 0.000 0.226 104 S C -0.011 174.398 174.600 -0.318 0.000 1.000 104 S CA -0.236 57.830 58.200 -0.223 0.000 0.948 104 S CB -0.052 63.060 63.200 -0.146 0.000 0.870 104 S HN 0.507 nan 8.310 nan 0.000 0.497 105 I N 3.818 123.983 120.570 -0.675 0.000 2.436 105 I HA 0.195 4.366 4.170 0.001 0.000 0.289 105 I C -2.378 173.629 176.117 -0.185 0.000 1.083 105 I CA -1.988 59.028 61.300 -0.473 0.000 1.372 105 I CB 0.114 37.761 38.000 -0.588 0.000 1.408 105 I HN -0.060 nan 8.210 nan 0.000 0.516 106 P HA -0.011 nan 4.420 nan 0.000 0.264 106 P C -2.365 174.992 177.300 0.095 0.000 1.179 106 P CA -0.631 62.486 63.100 0.028 0.000 0.763 106 P CB -0.368 31.337 31.700 0.008 0.000 0.806 107 P HA 0.006 nan 4.420 nan 0.000 0.272 107 P C 0.004 177.371 177.300 0.111 0.000 1.223 107 P CA 0.008 63.205 63.100 0.161 0.000 0.784 107 P CB 0.772 32.610 31.700 0.230 0.000 0.923 108 c N 0.618 119.261 118.600 0.072 0.000 2.820 108 c HA 0.141 4.712 4.570 0.001 0.000 0.323 108 c C 0.645 174.738 174.090 0.005 0.000 1.279 108 c CA 0.272 56.602 56.329 0.002 0.000 1.790 108 c CB -0.459 42.015 42.510 -0.060 0.000 2.328 108 c HN 0.493 nan 8.230 nan 0.000 0.579 109 E N 0.819 121.063 120.200 0.073 0.000 2.683 109 E HA 0.249 4.599 4.350 0.001 0.000 0.224 109 E C -0.367 176.355 176.600 0.202 0.000 1.046 109 E CA 0.132 56.590 56.400 0.095 0.000 0.811 109 E CB 0.202 29.964 29.700 0.103 0.000 1.296 109 E HN 0.885 nan 8.360 nan 0.000 0.421 110 H N -1.868 117.241 119.070 0.066 0.000 3.594 110 H HA 0.084 4.640 4.556 0.001 0.000 0.274 110 H C 0.207 175.625 175.328 0.149 0.000 1.120 110 H CA -0.133 55.968 56.048 0.090 0.000 1.095 110 H CB -0.540 29.264 29.762 0.069 0.000 2.723 110 H HN 0.520 nan 8.280 nan 0.000 0.812 111 H N 0.174 119.086 119.070 -0.263 0.000 2.826 111 H HA -0.171 4.385 4.556 0.001 0.000 0.306 111 H C -0.494 174.655 175.328 -0.299 0.000 1.235 111 H CA 0.642 56.571 56.048 -0.198 0.000 1.150 111 H CB -1.225 28.501 29.762 -0.061 0.000 1.409 111 H HN 0.410 nan 8.280 nan 0.000 0.420 112 V N 1.884 121.395 119.914 -0.672 0.000 3.230 112 V HA -0.167 3.953 4.120 0.001 0.000 0.302 112 V C 1.225 177.164 176.094 -0.257 0.000 1.158 112 V CA 2.018 63.981 62.300 -0.562 0.000 1.279 112 V CB 0.068 31.624 31.823 -0.446 0.000 0.983 112 V HN 1.038 nan 8.190 nan 0.000 0.506 113 N N 2.168 120.821 118.700 -0.078 0.000 2.878 113 N HA -0.158 4.582 4.740 0.001 0.000 0.247 113 N C 0.625 176.101 175.510 -0.056 0.000 1.021 113 N CA 1.099 54.117 53.050 -0.053 0.000 0.873 113 N CB -1.548 36.894 38.487 -0.075 0.000 1.128 113 N HN 1.780 nan 8.380 nan 0.000 0.571 114 G N 0.055 108.825 108.800 -0.051 0.000 2.212 114 G HA2 0.005 3.965 3.960 0.001 0.000 0.255 114 G HA3 0.005 3.965 3.960 0.001 0.000 0.255 114 G C -0.123 174.730 174.900 -0.077 0.000 1.062 114 G CA 0.616 45.707 45.100 -0.015 0.000 0.815 114 G HN 1.809 nan 8.290 nan 0.000 0.497 115 S N -1.732 113.768 115.700 -0.333 0.000 2.544 115 S HA 0.333 4.804 4.470 0.001 0.000 0.310 115 S C 1.085 175.323 174.600 -0.603 0.000 0.545 115 S CA 0.459 58.377 58.200 -0.471 0.000 0.653 115 S CB -0.675 62.454 63.200 -0.117 0.000 1.039 115 S HN 1.997 nan 8.310 nan 0.000 0.566 116 R N 0.745 120.595 120.500 -1.084 0.000 3.220 116 R HA -0.217 4.124 4.340 0.001 0.000 0.651 116 R C -2.080 174.056 176.300 -0.273 0.000 0.318 116 R CA 1.171 56.992 56.100 -0.466 0.000 1.160 116 R CB -3.322 26.924 30.300 -0.089 0.000 0.630 116 R HN 0.486 nan 8.270 nan 0.000 0.423 117 P HA -0.137 nan 4.420 nan 0.000 0.110 117 P C -2.069 175.154 177.300 -0.128 0.000 0.739 117 P CA 0.559 63.591 63.100 -0.113 0.000 1.065 117 P CB -0.327 31.320 31.700 -0.088 0.000 1.586 118 P HA 0.071 nan 4.420 nan 0.000 0.333 118 P C 0.787 178.038 177.300 -0.082 0.000 1.315 118 P CA -0.362 62.654 63.100 -0.140 0.000 0.746 118 P CB 0.303 31.915 31.700 -0.148 0.000 1.575 119 c N -1.655 116.914 118.600 -0.053 0.000 5.885 119 c HA -0.212 4.358 4.570 0.001 0.000 0.328 119 c C 2.009 176.081 174.090 -0.030 0.000 2.433 119 c CA 2.942 59.254 56.329 -0.027 0.000 2.197 119 c CB -2.786 39.700 42.510 -0.041 0.000 3.236 119 c HN 0.817 nan 8.230 nan 0.000 0.260 120 T N -1.202 113.327 114.554 -0.042 0.000 3.792 120 T HA 0.409 4.759 4.350 0.001 0.000 0.233 120 T C 1.111 175.789 174.700 -0.036 0.000 0.860 120 T CA 0.955 63.032 62.100 -0.039 0.000 0.915 120 T CB -0.134 68.708 68.868 -0.043 0.000 1.216 120 T HN 1.016 nan 8.240 nan 0.000 0.664 121 G N 0.785 109.566 108.800 -0.032 0.000 2.564 121 G HA2 0.075 4.035 3.960 0.001 0.000 0.216 121 G HA3 0.075 4.035 3.960 0.001 0.000 0.216 121 G C 0.243 175.126 174.900 -0.029 0.000 1.124 121 G CA 0.351 45.434 45.100 -0.030 0.000 0.764 121 G HN 0.909 nan 8.290 nan 0.000 0.550 122 E N -2.664 117.519 120.200 -0.029 0.000 7.516 122 E HA 0.081 4.431 4.350 0.001 0.000 0.297 122 E C 0.078 176.662 176.600 -0.026 0.000 0.766 122 E CA 0.453 56.837 56.400 -0.026 0.000 1.470 122 E CB -1.338 28.348 29.700 -0.024 0.000 0.914 122 E HN 0.497 nan 8.360 nan 0.000 0.262 123 G N 3.994 112.781 108.800 -0.022 0.000 2.354 123 G HA2 0.468 4.428 3.960 0.001 0.000 0.266 123 G HA3 0.468 4.428 3.960 0.001 0.000 0.266 123 G C -0.588 174.301 174.900 -0.018 0.000 1.242 123 G CA 0.490 45.579 45.100 -0.018 0.000 0.923 123 G HN 0.709 nan 8.290 nan 0.000 0.476 124 D N 0.008 120.393 120.400 -0.025 0.000 2.927 124 D HA 0.361 5.001 4.640 0.001 0.000 0.219 124 D C -0.418 175.863 176.300 -0.032 0.000 1.248 124 D CA -0.669 53.317 54.000 -0.023 0.000 0.861 124 D CB 0.916 41.701 40.800 -0.025 0.000 1.677 124 D HN 0.174 nan 8.370 nan 0.000 0.511 125 T N 3.045 117.590 114.554 -0.016 0.000 2.779 125 T HA 0.414 4.764 4.350 0.001 0.000 0.296 125 T C -1.946 172.736 174.700 -0.030 0.000 0.938 125 T CA -0.605 61.484 62.100 -0.018 0.000 1.119 125 T CB 0.683 69.561 68.868 0.016 0.000 0.891 125 T HN 0.329 nan 8.240 nan 0.000 0.526 126 P HA 0.338 nan 4.420 nan 0.000 0.282 126 P C -0.188 177.096 177.300 -0.026 0.000 1.286 126 P CA -0.668 62.406 63.100 -0.044 0.000 0.777 126 P CB 0.628 32.289 31.700 -0.064 0.000 1.184 127 K N -0.898 119.489 120.400 -0.023 0.000 2.139 127 K HA 0.443 4.764 4.320 0.001 0.000 0.243 127 K C -0.504 176.089 176.600 -0.011 0.000 0.983 127 K CA -0.612 55.666 56.287 -0.015 0.000 0.890 127 K CB 0.671 33.161 32.500 -0.017 0.000 1.090 127 K HN 0.376 nan 8.250 nan 0.000 0.445 128 c N 1.052 119.647 118.600 -0.007 0.000 2.576 128 c HA 0.417 4.988 4.570 0.001 0.000 0.401 128 c C 0.052 174.120 174.090 -0.036 0.000 1.314 128 c CA 0.177 56.505 56.329 -0.002 0.000 1.855 128 c CB -0.873 41.645 42.510 0.013 0.000 2.537 128 c HN 0.643 nan 8.230 nan 0.000 0.578 129 S N 4.500 120.163 115.700 -0.062 0.000 2.461 129 S HA 0.334 4.805 4.470 0.001 0.000 0.216 129 S C -0.401 174.026 174.600 -0.290 0.000 1.201 129 S CA -0.564 57.563 58.200 -0.121 0.000 1.171 129 S CB 0.012 63.174 63.200 -0.062 0.000 1.169 129 S HN 0.795 nan 8.310 nan 0.000 0.456 130 K N 3.440 123.519 120.400 -0.536 0.000 3.271 130 K HA 0.258 4.579 4.320 0.001 0.000 0.281 130 K C -0.349 175.735 176.600 -0.860 0.000 1.000 130 K CA 0.440 55.914 56.287 -1.354 0.000 1.087 130 K CB -0.462 31.532 32.500 -0.844 0.000 1.214 130 K HN 0.508 nan 8.250 nan 0.000 0.313 131 I N 0.493 120.830 120.570 -0.388 0.000 2.586 131 I HA 0.047 4.218 4.170 0.001 0.000 0.288 131 I C -0.516 175.685 176.117 0.140 0.000 1.147 131 I CA -0.816 60.461 61.300 -0.039 0.000 1.047 131 I CB 1.634 39.609 38.000 -0.041 0.000 1.244 131 I HN 0.082 nan 8.210 nan 0.000 0.429 132 c N 6.156 124.907 118.600 0.253 0.000 2.638 132 c HA 0.049 4.619 4.570 0.001 0.000 0.410 132 c C 0.964 175.148 174.090 0.156 0.000 1.404 132 c CA -0.561 55.910 56.329 0.237 0.000 1.651 132 c CB -1.053 41.665 42.510 0.345 0.000 2.495 132 c HN 0.512 nan 8.230 nan 0.000 0.606 133 E N 4.042 124.304 120.200 0.103 0.000 2.467 133 E HA 0.046 4.396 4.350 0.001 0.000 0.264 133 E C -1.881 174.779 176.600 0.100 0.000 1.020 133 E CA -1.102 55.341 56.400 0.072 0.000 0.945 133 E CB -0.286 29.436 29.700 0.036 0.000 0.942 133 E HN 0.477 nan 8.360 nan 0.000 0.449 134 P HA 0.056 nan 4.420 nan 0.000 0.268 134 P C 0.652 178.022 177.300 0.117 0.000 1.208 134 P CA 0.921 64.077 63.100 0.094 0.000 0.777 134 P CB 0.419 32.156 31.700 0.062 0.000 0.875 135 G N 0.090 108.975 108.800 0.141 0.000 2.159 135 G HA2 -0.253 3.708 3.960 0.001 0.000 0.227 135 G HA3 -0.253 3.708 3.960 0.001 0.000 0.227 135 G C -0.436 174.656 174.900 0.320 0.000 0.986 135 G CA -0.161 45.051 45.100 0.187 0.000 0.651 135 G HN 0.581 nan 8.290 nan 0.000 0.523 136 Y N 2.048 122.426 120.300 0.130 0.000 2.488 136 Y HA 0.652 5.203 4.550 0.001 0.000 0.330 136 Y C 0.162 176.125 175.900 0.105 0.000 1.013 136 Y CA -0.610 57.581 58.100 0.151 0.000 1.304 136 Y CB 1.116 39.651 38.460 0.124 0.000 1.098 136 Y HN 0.110 nan 8.280 nan 0.000 0.498 137 S N 8.031 123.588 115.700 -0.238 0.000 2.564 137 S HA 0.262 4.732 4.470 0.001 0.000 0.278 137 S C -1.916 172.155 174.600 -0.883 0.000 1.333 137 S CA -0.775 57.218 58.200 -0.344 0.000 1.048 137 S CB 0.737 63.818 63.200 -0.199 0.000 0.900 137 S HN 0.637 nan 8.310 nan 0.000 0.505 138 P HA 0.311 nan 4.420 nan 0.000 0.335 138 P C -0.256 177.048 177.300 0.008 0.000 1.388 138 P CA -0.138 62.845 63.100 -0.195 0.000 0.859 138 P CB 0.023 31.670 31.700 -0.088 0.000 2.107 139 T N -5.543 109.068 114.554 0.095 0.000 2.916 139 T HA 0.306 4.657 4.350 0.001 0.000 0.292 139 T C 0.748 175.578 174.700 0.217 0.000 1.064 139 T CA -0.490 61.711 62.100 0.168 0.000 1.011 139 T CB 0.833 69.772 68.868 0.117 0.000 1.152 139 T HN 0.297 nan 8.240 nan 0.000 0.510 140 Y N 1.681 122.045 120.300 0.107 0.000 2.070 140 Y HA -0.102 4.448 4.550 0.001 0.000 0.280 140 Y C 2.413 178.357 175.900 0.074 0.000 1.148 140 Y CA 1.854 60.010 58.100 0.093 0.000 1.125 140 Y CB -0.168 38.335 38.460 0.072 0.000 0.975 140 Y HN 0.607 nan 8.280 nan 0.000 0.492 141 K N 0.512 121.102 120.400 0.316 0.000 2.152 141 K HA -0.187 4.133 4.320 0.001 0.000 0.206 141 K C 2.095 178.755 176.600 0.101 0.000 1.048 141 K CA 1.628 58.029 56.287 0.191 0.000 0.933 141 K CB -0.307 32.306 32.500 0.189 0.000 0.721 141 K HN 0.517 nan 8.250 nan 0.000 0.447 142 Q N -0.509 119.346 119.800 0.092 0.000 2.297 142 Q HA -0.104 4.237 4.340 0.001 0.000 0.204 142 Q C 0.659 176.673 176.000 0.022 0.000 0.962 142 Q CA 1.065 56.900 55.803 0.054 0.000 0.879 142 Q CB 0.172 28.942 28.738 0.054 0.000 0.947 142 Q HN 0.206 nan 8.270 nan 0.000 0.462 143 D N -0.202 120.208 120.400 0.016 0.000 2.340 143 D HA 0.049 4.690 4.640 0.001 0.000 0.217 143 D C -0.537 175.677 176.300 -0.143 0.000 1.081 143 D CA 0.069 54.070 54.000 0.002 0.000 0.842 143 D CB 0.346 41.240 40.800 0.157 0.000 0.934 143 D HN -0.148 nan 8.370 nan 0.000 0.511 144 K N 0.253 120.549 120.400 -0.173 0.000 2.350 144 K HA 0.137 4.457 4.320 0.001 0.000 0.279 144 K C -0.511 175.955 176.600 -0.224 0.000 1.027 144 K CA 0.025 56.166 56.287 -0.243 0.000 0.969 144 K CB 0.428 32.737 32.500 -0.319 0.000 0.954 144 K HN 0.098 nan 8.250 nan 0.000 0.474 145 H N 3.924 122.945 119.070 -0.081 0.000 2.718 145 H HA 0.147 4.703 4.556 0.001 0.000 0.295 145 H C -0.895 174.458 175.328 0.042 0.000 1.051 145 H CA -0.537 55.564 56.048 0.089 0.000 1.260 145 H CB 0.411 30.257 29.762 0.140 0.000 1.403 145 H HN 0.491 nan 8.280 nan 0.000 0.488 146 Y N 0.707 120.971 120.300 -0.060 0.000 2.320 146 Y HA 0.359 4.909 4.550 0.001 0.000 0.324 146 Y C 1.287 176.725 175.900 -0.770 0.000 1.190 146 Y CA -0.487 57.399 58.100 -0.356 0.000 1.215 146 Y CB 1.246 39.542 38.460 -0.274 0.000 1.221 146 Y HN 0.607 nan 8.280 nan 0.000 0.486 147 G N 0.593 108.468 108.800 -1.540 0.000 2.451 147 G HA2 0.165 4.126 3.960 0.001 0.000 0.303 147 G HA3 0.165 4.126 3.960 0.001 0.000 0.303 147 G C -0.265 174.237 174.900 -0.664 0.000 1.166 147 G CA -0.344 43.633 45.100 -1.870 0.000 0.884 147 G HN 0.839 nan 8.290 nan 0.000 0.514 148 Y N 1.248 121.236 120.300 -0.520 0.000 2.389 148 Y HA 0.181 4.731 4.550 0.001 0.000 0.292 148 Y C 0.561 176.375 175.900 -0.143 0.000 1.117 148 Y CA 0.681 58.634 58.100 -0.245 0.000 1.195 148 Y CB 0.580 38.941 38.460 -0.164 0.000 1.076 148 Y HN 0.593 nan 8.280 nan 0.000 0.548 149 N N 0.197 118.798 118.700 -0.165 0.000 2.504 149 N HA 0.233 4.973 4.740 0.001 0.000 0.268 149 N C -1.701 173.817 175.510 0.015 0.000 1.184 149 N CA -0.035 52.930 53.050 -0.141 0.000 0.875 149 N CB 1.568 39.953 38.487 -0.170 0.000 1.630 149 N HN 0.152 nan 8.380 nan 0.000 0.486 150 S N 0.085 115.795 115.700 0.017 0.000 2.689 150 S HA 0.932 5.402 4.470 0.001 0.000 0.306 150 S C -1.111 173.393 174.600 -0.159 0.000 1.104 150 S CA -0.556 57.572 58.200 -0.121 0.000 0.973 150 S CB 1.042 64.338 63.200 0.159 0.000 1.121 150 S HN 0.904 nan 8.310 nan 0.000 0.523 151 Y N -3.247 117.040 120.300 -0.021 0.000 2.638 151 Y HA 0.623 5.173 4.550 0.001 0.000 0.334 151 Y C -0.864 174.977 175.900 -0.098 0.000 1.182 151 Y CA -1.304 56.771 58.100 -0.043 0.000 1.102 151 Y CB 0.232 38.671 38.460 -0.034 0.000 1.343 151 Y HN 0.570 nan 8.280 nan 0.000 0.463 152 S N 1.557 117.356 115.700 0.165 0.000 2.531 152 S HA 0.496 4.966 4.470 0.001 0.000 0.279 152 S C 0.086 174.773 174.600 0.145 0.000 1.305 152 S CA -0.669 57.586 58.200 0.090 0.000 1.058 152 S CB 0.542 63.772 63.200 0.049 0.000 0.899 152 S HN 0.537 nan 8.310 nan 0.000 0.493 153 V N 3.253 123.220 119.914 0.089 0.000 3.264 153 V HA 0.301 4.421 4.120 0.001 0.000 0.304 153 V C 0.759 176.855 176.094 0.004 0.000 1.086 153 V CA -0.444 61.882 62.300 0.042 0.000 1.090 153 V CB 1.376 33.205 31.823 0.010 0.000 1.112 153 V HN 0.820 nan 8.190 nan 0.000 0.472 154 S N 0.744 116.438 115.700 -0.010 0.000 2.722 154 S HA 0.273 4.743 4.470 0.001 0.000 0.292 154 S C 0.342 174.942 174.600 -0.001 0.000 1.135 154 S CA -0.554 57.643 58.200 -0.005 0.000 1.003 154 S CB 0.821 64.016 63.200 -0.009 0.000 1.067 154 S HN 0.771 nan 8.310 nan 0.000 0.546 155 N N 2.472 121.179 118.700 0.011 0.000 2.744 155 N HA 0.074 4.814 4.740 0.001 0.000 0.290 155 N C -1.103 174.431 175.510 0.040 0.000 1.206 155 N CA 0.187 53.254 53.050 0.028 0.000 1.119 155 N CB -0.435 38.074 38.487 0.036 0.000 1.449 155 N HN 0.503 nan 8.380 nan 0.000 0.514 156 S N 1.565 117.292 115.700 0.046 0.000 2.599 156 S HA 0.123 4.594 4.470 0.001 0.000 0.269 156 S C 0.912 175.563 174.600 0.085 0.000 1.135 156 S CA -0.710 57.521 58.200 0.052 0.000 1.027 156 S CB 0.419 63.629 63.200 0.017 0.000 1.129 156 S HN 0.467 nan 8.310 nan 0.000 0.458 157 E N 4.764 125.052 120.200 0.147 0.000 2.085 157 E HA -0.279 4.071 4.350 0.001 0.000 0.194 157 E C 1.658 178.307 176.600 0.082 0.000 0.994 157 E CA 1.688 58.253 56.400 0.275 0.000 0.801 157 E CB -0.474 29.327 29.700 0.169 0.000 0.743 157 E HN 0.839 nan 8.360 nan 0.000 0.453 158 K N 1.098 121.470 120.400 -0.046 0.000 2.026 158 K HA -0.178 4.142 4.320 0.001 0.000 0.208 158 K C 1.611 178.160 176.600 -0.086 0.000 1.048 158 K CA 1.824 58.036 56.287 -0.125 0.000 0.929 158 K CB -0.255 32.178 32.500 -0.112 0.000 0.713 158 K HN -0.041 nan 8.250 nan 0.000 0.439 159 D N 1.063 121.441 120.400 -0.037 0.000 2.133 159 D HA -0.111 4.529 4.640 0.001 0.000 0.195 159 D C 1.872 178.161 176.300 -0.020 0.000 0.997 159 D CA 1.435 55.418 54.000 -0.029 0.000 0.840 159 D CB -0.037 40.751 40.800 -0.020 0.000 0.947 159 D HN 0.286 nan 8.370 nan 0.000 0.452 160 I N -0.529 120.042 120.570 0.002 0.000 2.406 160 I HA -0.175 3.995 4.170 0.001 0.000 0.249 160 I C 2.115 178.251 176.117 0.033 0.000 1.122 160 I CA 0.590 61.891 61.300 0.000 0.000 1.431 160 I CB -0.191 37.773 38.000 -0.060 0.000 1.087 160 I HN 0.019 nan 8.210 nan 0.000 0.424 161 M N 0.729 120.305 119.600 -0.040 0.000 2.132 161 M HA -0.141 4.340 4.480 0.001 0.000 0.263 161 M C 2.571 178.755 176.300 -0.194 0.000 1.065 161 M CA 2.031 57.130 55.300 -0.336 0.000 1.122 161 M CB -0.450 31.587 32.600 -0.939 0.000 1.365 161 M HN 0.283 nan 8.290 nan 0.000 0.411 162 A N -0.186 122.565 122.820 -0.114 0.000 1.933 162 A HA -0.198 4.122 4.320 0.001 0.000 0.218 162 A C 1.982 179.631 177.584 0.107 0.000 1.175 162 A CA 1.979 54.028 52.037 0.020 0.000 0.628 162 A CB -0.645 18.354 19.000 -0.002 0.000 0.814 162 A HN 0.417 nan 8.150 nan 0.000 0.444 163 E N 0.438 120.686 120.200 0.080 0.000 2.085 163 E HA -0.158 4.192 4.350 0.001 0.000 0.194 163 E C 1.724 178.433 176.600 0.181 0.000 0.994 163 E CA 1.557 58.028 56.400 0.118 0.000 0.801 163 E CB -0.357 29.397 29.700 0.089 0.000 0.743 163 E HN 0.659 nan 8.360 nan 0.000 0.453 164 I N -0.591 120.112 120.570 0.222 0.000 2.193 164 I HA -0.240 3.931 4.170 0.001 0.000 0.240 164 I C 2.170 178.521 176.117 0.389 0.000 1.084 164 I CA 1.204 62.709 61.300 0.340 0.000 1.365 164 I CB -0.489 37.790 38.000 0.467 0.000 1.064 164 I HN 0.169 nan 8.210 nan 0.000 0.410 165 Y N 2.361 122.745 120.300 0.139 0.000 2.081 165 Y HA -0.307 4.243 4.550 0.001 0.000 0.280 165 Y C 2.570 178.520 175.900 0.083 0.000 1.163 165 Y CA 1.755 59.760 58.100 -0.158 0.000 1.135 165 Y CB -0.177 38.188 38.460 -0.158 0.000 0.970 165 Y HN -0.036 nan 8.280 nan 0.000 0.498 166 K N 0.041 120.513 120.400 0.119 0.000 2.025 166 K HA -0.117 4.204 4.320 0.001 0.000 0.207 166 K C 1.207 177.870 176.600 0.105 0.000 1.049 166 K CA 1.984 58.311 56.287 0.068 0.000 0.933 166 K CB -0.560 32.015 32.500 0.125 0.000 0.714 166 K HN 0.523 nan 8.250 nan 0.000 0.438 167 N N -0.651 118.145 118.700 0.159 0.000 2.177 167 N HA 0.167 4.907 4.740 0.001 0.000 0.218 167 N C 0.015 175.586 175.510 0.101 0.000 1.182 167 N CA 0.238 53.394 53.050 0.175 0.000 0.882 167 N CB 1.517 40.201 38.487 0.329 0.000 1.052 167 N HN 0.235 nan 8.380 nan 0.000 0.519 168 G N 1.074 109.926 108.800 0.087 0.000 2.655 168 G HA2 -0.168 3.792 3.960 0.001 0.000 0.680 168 G HA3 -0.168 3.792 3.960 0.001 0.000 0.680 168 G C -2.863 172.163 174.900 0.209 0.000 1.302 168 G CA -1.299 43.831 45.100 0.050 0.000 0.872 168 G HN -0.131 nan 8.290 nan 0.000 0.540 169 P HA 0.356 nan 4.420 nan 0.000 0.270 169 P C 0.411 177.808 177.300 0.162 0.000 1.216 169 P CA 0.831 64.058 63.100 0.212 0.000 0.788 169 P CB 0.659 32.467 31.700 0.180 0.000 0.883 170 V N -2.514 117.473 119.914 0.122 0.000 3.188 170 V HA 0.608 4.728 4.120 0.001 0.000 0.305 170 V C -0.895 175.238 176.094 0.065 0.000 1.232 170 V CA -1.071 61.252 62.300 0.038 0.000 1.043 170 V CB 2.037 33.826 31.823 -0.057 0.000 1.068 170 V HN 0.567 nan 8.190 nan 0.000 0.439 171 E N 1.090 121.332 120.200 0.071 0.000 2.214 171 E HA 0.793 5.144 4.350 0.001 0.000 0.274 171 E C -0.205 176.397 176.600 0.004 0.000 0.977 171 E CA -0.118 56.347 56.400 0.107 0.000 0.827 171 E CB 1.806 31.696 29.700 0.318 0.000 1.130 171 E HN 1.387 nan 8.360 nan 0.000 0.394 172 G N 0.999 109.802 108.800 0.005 0.000 2.708 172 G HA2 0.692 4.653 3.960 0.001 0.000 0.289 172 G HA3 0.692 4.653 3.960 0.001 0.000 0.289 172 G C -1.683 173.244 174.900 0.044 0.000 1.416 172 G CA -0.429 44.666 45.100 -0.009 0.000 0.829 172 G HN 0.686 nan 8.290 nan 0.000 0.480 173 A N -0.588 122.273 122.820 0.068 0.000 2.475 173 A HA 0.925 5.245 4.320 0.001 0.000 0.301 173 A C -1.002 176.697 177.584 0.191 0.000 1.059 173 A CA -0.681 51.411 52.037 0.092 0.000 0.710 173 A CB 1.328 20.338 19.000 0.017 0.000 1.288 173 A HN 1.840 nan 8.150 nan 0.000 0.408 174 F N -0.221 119.702 119.950 -0.046 0.000 2.664 174 F HA 0.845 5.373 4.527 0.001 0.000 0.329 174 F C -0.211 175.529 175.800 -0.101 0.000 1.090 174 F CA -1.246 56.724 58.000 -0.049 0.000 0.978 174 F CB 1.106 40.094 39.000 -0.020 0.000 1.378 174 F HN 0.334 nan 8.300 nan 0.000 0.495 175 S N 1.607 117.222 115.700 -0.141 0.000 2.457 175 S HA 0.542 5.013 4.470 0.001 0.000 0.289 175 S C -0.492 173.781 174.600 -0.546 0.000 1.163 175 S CA -0.650 57.315 58.200 -0.391 0.000 1.078 175 S CB 1.118 64.138 63.200 -0.300 0.000 0.987 175 S HN 1.024 nan 8.310 nan 0.000 0.482 176 V N 3.871 123.367 119.914 -0.697 0.000 2.407 176 V HA 0.592 4.712 4.120 0.001 0.000 0.278 176 V C -1.402 174.418 176.094 -0.456 0.000 1.037 176 V CA -0.381 61.607 62.300 -0.520 0.000 0.900 176 V CB -0.191 31.329 31.823 -0.504 0.000 0.983 176 V HN 0.763 nan 8.190 nan 0.000 0.459 177 Y N 3.179 123.485 120.300 0.010 0.000 2.488 177 Y HA 0.445 4.995 4.550 0.001 0.000 0.325 177 Y C 1.897 177.922 175.900 0.208 0.000 1.204 177 Y CA 0.049 58.198 58.100 0.081 0.000 1.229 177 Y CB 1.988 40.485 38.460 0.061 0.000 1.274 177 Y HN 0.788 nan 8.280 nan 0.000 0.493 178 S N -0.907 115.001 115.700 0.346 0.000 2.419 178 S HA -0.228 4.242 4.470 0.001 0.000 0.235 178 S C 1.164 175.959 174.600 0.325 0.000 1.019 178 S CA 1.538 59.901 58.200 0.272 0.000 0.982 178 S CB -0.511 62.806 63.200 0.196 0.000 0.789 178 S HN 0.856 nan 8.310 nan 0.000 0.490 179 D N 1.069 121.720 120.400 0.418 0.000 2.264 179 D HA -0.116 4.525 4.640 0.001 0.000 0.208 179 D C 1.464 178.052 176.300 0.480 0.000 0.966 179 D CA 0.349 54.601 54.000 0.421 0.000 0.864 179 D CB -0.812 40.259 40.800 0.453 0.000 0.933 179 D HN 0.446 nan 8.370 nan 0.000 0.499 180 F N 1.594 121.741 119.950 0.328 0.000 2.126 180 F HA -0.087 4.440 4.527 0.001 0.000 0.299 180 F C 1.913 177.885 175.800 0.286 0.000 1.096 180 F CA 1.232 59.253 58.000 0.035 0.000 1.255 180 F CB -0.234 38.711 39.000 -0.090 0.000 0.997 180 F HN -0.091 nan 8.300 nan 0.000 0.479 181 L N -0.471 120.941 121.223 0.315 0.000 2.191 181 L HA -0.204 4.137 4.340 0.001 0.000 0.212 181 L C 1.879 178.894 176.870 0.242 0.000 1.103 181 L CA 0.230 55.280 54.840 0.350 0.000 0.769 181 L CB -0.778 41.437 42.059 0.259 0.000 0.908 181 L HN 0.145 nan 8.230 nan 0.000 0.438 182 L N -1.127 120.186 121.223 0.151 0.000 2.610 182 L HA -0.018 4.323 4.340 0.001 0.000 0.232 182 L C 0.785 177.617 176.870 -0.062 0.000 1.149 182 L CA 0.385 55.261 54.840 0.059 0.000 0.872 182 L CB -1.584 40.530 42.059 0.091 0.000 0.992 182 L HN 0.155 nan 8.230 nan 0.000 0.447 183 Y N 0.782 120.939 120.300 -0.239 0.000 2.702 183 Y HA -0.020 4.531 4.550 0.001 0.000 0.336 183 Y C 1.451 177.026 175.900 -0.543 0.000 1.235 183 Y CA 0.989 58.855 58.100 -0.390 0.000 1.492 183 Y CB 0.490 38.550 38.460 -0.666 0.000 1.308 183 Y HN -0.078 nan 8.280 nan 0.000 0.589 184 K N 1.871 121.313 120.400 -1.596 0.000 2.711 184 K HA 0.166 4.487 4.320 0.001 0.000 0.197 184 K C -0.766 175.187 176.600 -1.078 0.000 1.535 184 K CA 0.963 56.571 56.287 -1.131 0.000 1.170 184 K CB 0.275 32.435 32.500 -0.566 0.000 1.596 184 K HN 0.722 nan 8.250 nan 0.000 0.584 185 S N -1.434 113.617 115.700 -1.082 0.000 2.636 185 S HA 0.656 5.127 4.470 0.001 0.000 0.268 185 S C 0.266 174.751 174.600 -0.192 0.000 1.159 185 S CA -0.211 57.736 58.200 -0.422 0.000 0.815 185 S CB 1.616 64.665 63.200 -0.253 0.000 1.130 185 S HN 0.450 nan 8.310 nan 0.000 0.471 186 G N -0.351 108.427 108.800 -0.036 0.000 2.740 186 G HA2 -0.072 3.889 3.960 0.001 0.000 0.250 186 G HA3 -0.072 3.889 3.960 0.001 0.000 0.250 186 G C -0.477 174.514 174.900 0.152 0.000 1.358 186 G CA -0.385 44.728 45.100 0.022 0.000 0.897 186 G HN 1.724 nan 8.290 nan 0.000 0.567 187 V N 1.168 121.151 119.914 0.115 0.000 2.455 187 V HA 0.422 4.543 4.120 0.001 0.000 0.273 187 V C 0.580 176.842 176.094 0.280 0.000 1.045 187 V CA -0.044 62.362 62.300 0.177 0.000 0.976 187 V CB 0.739 32.638 31.823 0.126 0.000 0.993 187 V HN 0.813 nan 8.190 nan 0.000 0.475 188 Y N 4.898 125.370 120.300 0.287 0.000 2.330 188 Y HA 0.465 5.015 4.550 0.000 0.000 0.341 188 Y C 0.174 176.197 175.900 0.204 0.000 1.278 188 Y CA -0.013 58.264 58.100 0.295 0.000 1.453 188 Y CB 0.667 39.274 38.460 0.246 0.000 1.342 188 Y HN 0.724 nan 8.280 nan 0.000 0.590 189 Q N 3.793 122.938 119.800 -1.092 0.000 2.518 189 Q HA 0.131 4.472 4.340 0.001 0.000 0.254 189 Q C -2.136 173.514 176.000 -0.583 0.000 0.962 189 Q CA -0.779 54.626 55.803 -0.665 0.000 0.982 189 Q CB 0.652 29.166 28.738 -0.373 0.000 1.516 189 Q HN 0.958 nan 8.270 nan 0.000 0.426 190 H N 3.637 122.729 119.070 0.036 0.000 2.548 190 H HA 0.479 5.035 4.556 0.001 0.000 0.331 190 H C -0.704 174.636 175.328 0.019 0.000 1.093 190 H CA 0.144 56.236 56.048 0.074 0.000 1.367 190 H CB 1.421 31.309 29.762 0.211 0.000 1.455 190 H HN 0.515 nan 8.280 nan 0.000 0.519 191 V N 3.177 122.707 119.914 -0.640 0.000 3.177 191 V HA 0.044 4.165 4.120 0.001 0.000 0.220 191 V C 0.512 176.338 176.094 -0.447 0.000 1.395 191 V CA 0.972 63.010 62.300 -0.437 0.000 1.317 191 V CB 0.738 32.471 31.823 -0.150 0.000 1.148 191 V HN 0.926 nan 8.190 nan 0.000 0.499 192 T N -2.024 112.381 114.554 -0.250 0.000 2.590 192 T HA 0.792 5.142 4.350 0.001 0.000 0.282 192 T C 0.063 174.893 174.700 0.216 0.000 0.989 192 T CA -0.348 61.726 62.100 -0.043 0.000 1.091 192 T CB 1.718 70.605 68.868 0.030 0.000 1.460 192 T HN 1.490 nan 8.240 nan 0.000 0.499 193 G N 0.029 108.964 108.800 0.225 0.000 2.459 193 G HA2 0.241 4.201 3.960 0.001 0.000 0.685 193 G HA3 0.241 4.201 3.960 0.001 0.000 0.685 193 G C -1.061 174.030 174.900 0.319 0.000 1.303 193 G CA -0.429 44.856 45.100 0.309 0.000 0.907 193 G HN 0.987 nan 8.290 nan 0.000 0.632 194 E N 0.190 120.548 120.200 0.264 0.000 2.301 194 E HA 0.505 4.855 4.350 0.001 0.000 0.275 194 E C 0.659 177.404 176.600 0.242 0.000 1.030 194 E CA -0.848 55.683 56.400 0.217 0.000 0.852 194 E CB 0.855 30.628 29.700 0.123 0.000 1.060 194 E HN 0.721 nan 8.360 nan 0.000 0.401 195 M N 5.783 125.492 119.600 0.181 0.000 2.427 195 M HA 0.001 4.482 4.480 0.001 0.000 0.345 195 M C 0.082 176.320 176.300 -0.103 0.000 1.653 195 M CA 0.204 55.444 55.300 -0.100 0.000 1.138 195 M CB 0.465 33.008 32.600 -0.096 0.000 1.995 195 M HN 0.699 nan 8.290 nan 0.000 0.459 196 M N 3.302 122.808 119.600 -0.158 0.000 2.248 196 M HA 0.401 4.882 4.480 0.001 0.000 0.265 196 M C 0.979 177.190 176.300 -0.149 0.000 1.079 196 M CA 1.075 56.305 55.300 -0.115 0.000 1.150 196 M CB -1.175 31.367 32.600 -0.097 0.000 1.366 196 M HN 0.830 nan 8.290 nan 0.000 0.433 197 G N -1.514 107.154 108.800 -0.221 0.000 2.350 197 G HA2 0.360 4.320 3.960 0.001 0.000 0.304 197 G HA3 0.360 4.320 3.960 0.001 0.000 0.304 197 G C -0.620 174.125 174.900 -0.257 0.000 1.421 197 G CA -0.664 44.315 45.100 -0.201 0.000 0.934 197 G HN 0.443 nan 8.290 nan 0.000 0.632 198 G N -0.832 107.841 108.800 -0.210 0.000 2.432 198 G HA2 0.562 4.522 3.960 0.001 0.000 0.257 198 G HA3 0.562 4.522 3.960 0.001 0.000 0.257 198 G C -0.537 174.271 174.900 -0.154 0.000 1.238 198 G CA 0.082 45.046 45.100 -0.227 0.000 0.838 198 G HN 1.021 nan 8.290 nan 0.000 0.547 199 H N 0.116 118.946 119.070 -0.400 0.000 2.851 199 H HA 0.680 5.237 4.556 0.001 0.000 0.372 199 H C -0.573 174.641 175.328 -0.191 0.000 1.158 199 H CA -0.062 55.792 56.048 -0.322 0.000 1.159 199 H CB 1.968 31.423 29.762 -0.511 0.000 1.757 199 H HN 0.722 nan 8.280 nan 0.000 0.546 200 A N 3.674 126.178 122.820 -0.528 0.000 2.342 200 A HA 0.695 5.016 4.320 0.001 0.000 0.323 200 A C -1.133 176.226 177.584 -0.376 0.000 1.125 200 A CA -0.406 51.458 52.037 -0.288 0.000 0.785 200 A CB 0.182 19.140 19.000 -0.069 0.000 1.221 200 A HN 0.607 nan 8.150 nan 0.000 0.463 201 I N -1.377 119.115 120.570 -0.131 0.000 3.343 201 I HA 0.674 4.845 4.170 0.001 0.000 0.315 201 I C -0.258 175.832 176.117 -0.044 0.000 1.153 201 I CA -1.255 59.989 61.300 -0.092 0.000 0.952 201 I CB 1.436 39.453 38.000 0.029 0.000 1.287 201 I HN 0.584 nan 8.210 nan 0.000 0.472 202 R N 1.619 122.081 120.500 -0.064 0.000 2.246 202 R HA 0.674 5.014 4.340 0.001 0.000 0.332 202 R C -1.380 174.911 176.300 -0.015 0.000 0.974 202 R CA -0.580 55.510 56.100 -0.017 0.000 0.837 202 R CB 0.634 30.925 30.300 -0.014 0.000 1.145 202 R HN 0.731 nan 8.270 nan 0.000 0.467 203 I N 7.187 127.762 120.570 0.008 0.000 2.322 203 I HA 0.084 4.254 4.170 0.001 0.000 0.292 203 I C 1.016 177.238 176.117 0.174 0.000 1.060 203 I CA -0.155 61.172 61.300 0.046 0.000 1.309 203 I CB 1.004 38.966 38.000 -0.063 0.000 1.415 203 I HN 0.592 nan 8.210 nan 0.000 0.492 204 L N 4.074 125.442 121.223 0.242 0.000 3.066 204 L HA 0.836 5.176 4.340 0.001 0.000 0.265 204 L C 0.364 177.470 176.870 0.394 0.000 1.232 204 L CA -0.178 54.847 54.840 0.308 0.000 1.031 204 L CB 0.176 42.394 42.059 0.264 0.000 1.379 204 L HN 0.698 nan 8.230 nan 0.000 0.563 205 G N -0.460 108.650 108.800 0.517 0.000 2.351 205 G HA2 0.305 4.265 3.960 0.001 0.000 0.279 205 G HA3 0.305 4.265 3.960 0.001 0.000 0.279 205 G C -2.395 172.944 174.900 0.732 0.000 1.297 205 G CA -0.289 45.187 45.100 0.627 0.000 0.886 205 G HN 0.524 nan 8.290 nan 0.000 0.493 206 W N -1.245 120.188 121.300 0.221 0.000 3.025 206 W HA 0.872 5.532 4.660 0.001 0.000 0.343 206 W C 0.065 176.355 176.519 -0.382 0.000 1.246 206 W CA -0.607 56.679 57.345 -0.100 0.000 1.178 206 W CB 1.086 30.421 29.460 -0.209 0.000 1.463 206 W HN 1.707 nan 8.180 nan 0.000 0.578 207 G N -0.389 107.861 108.800 -0.916 0.000 2.570 207 G HA2 0.621 4.582 3.960 0.001 0.000 0.310 207 G HA3 0.621 4.582 3.960 0.001 0.000 0.310 207 G C -2.288 172.116 174.900 -0.826 0.000 1.266 207 G CA -0.632 43.894 45.100 -0.958 0.000 0.825 207 G HN 1.136 nan 8.290 nan 0.000 0.483 208 V N 0.480 120.221 119.914 -0.287 0.000 2.577 208 V HA 0.609 4.729 4.120 0.001 0.000 0.294 208 V C -0.693 175.535 176.094 0.224 0.000 1.052 208 V CA -0.584 61.720 62.300 0.007 0.000 0.891 208 V CB 1.321 33.133 31.823 -0.019 0.000 1.017 208 V HN 0.882 nan 8.190 nan 0.000 0.436 209 E N 3.732 124.146 120.200 0.356 0.000 2.256 209 E HA 0.477 4.827 4.350 0.001 0.000 0.267 209 E C 0.381 177.051 176.600 0.117 0.000 0.892 209 E CA -0.590 55.936 56.400 0.210 0.000 0.775 209 E CB 1.292 31.072 29.700 0.133 0.000 1.207 209 E HN 0.663 nan 8.360 nan 0.000 0.420 210 N N 2.373 121.110 118.700 0.062 0.000 2.725 210 N HA -0.272 4.468 4.740 0.001 0.000 0.249 210 N C 0.597 176.129 175.510 0.036 0.000 1.103 210 N CA 1.241 54.313 53.050 0.037 0.000 0.707 210 N CB -0.948 37.557 38.487 0.030 0.000 1.043 210 N HN 0.961 nan 8.380 nan 0.000 0.553 211 G N -2.030 106.793 108.800 0.037 0.000 2.377 211 G HA2 -0.342 3.618 3.960 0.001 0.000 0.250 211 G HA3 -0.342 3.618 3.960 0.001 0.000 0.250 211 G C 0.313 175.232 174.900 0.032 0.000 1.039 211 G CA 1.043 46.159 45.100 0.026 0.000 0.625 211 G HN 0.496 nan 8.290 nan 0.000 0.526 212 T N 4.559 119.146 114.554 0.056 0.000 2.845 212 T HA 0.568 4.919 4.350 0.001 0.000 0.288 212 T C -2.336 172.421 174.700 0.095 0.000 0.980 212 T CA -0.664 61.471 62.100 0.058 0.000 1.071 212 T CB 2.383 71.280 68.868 0.049 0.000 0.941 212 T HN 0.203 nan 8.240 nan 0.000 0.487 213 P HA 0.265 nan 4.420 nan 0.000 0.282 213 P C -1.450 175.819 177.300 -0.051 0.000 1.262 213 P CA -0.308 62.749 63.100 -0.071 0.000 0.773 213 P CB 0.244 31.864 31.700 -0.134 0.000 0.879 214 Y N 0.406 120.633 120.300 -0.122 0.000 2.634 214 Y HA 0.743 5.294 4.550 0.001 0.000 0.340 214 Y C -1.539 174.277 175.900 -0.140 0.000 1.058 214 Y CA -1.705 56.339 58.100 -0.092 0.000 1.081 214 Y CB 0.956 39.449 38.460 0.054 0.000 1.295 214 Y HN 0.245 nan 8.280 nan 0.000 0.487 215 W N 2.798 124.346 121.300 0.414 0.000 2.429 215 W HA 0.571 5.231 4.660 0.000 0.000 0.314 215 W C -1.029 175.719 176.519 0.383 0.000 1.062 215 W CA -0.871 56.664 57.345 0.317 0.000 1.211 215 W CB 1.833 31.405 29.460 0.185 0.000 1.305 215 W HN 0.505 nan 8.180 nan 0.000 0.476 216 L N 5.226 126.801 121.223 0.586 0.000 2.319 216 L HA 0.605 4.946 4.340 0.001 0.000 0.280 216 L C -0.545 176.424 176.870 0.164 0.000 1.099 216 L CA -0.175 54.884 54.840 0.364 0.000 0.828 216 L CB 0.394 42.651 42.059 0.331 0.000 1.150 216 L HN 0.237 nan 8.230 nan 0.000 0.442 217 V N 4.209 124.048 119.914 -0.125 0.000 2.925 217 V HA 0.809 4.929 4.120 0.001 0.000 0.311 217 V C -0.262 175.587 176.094 -0.408 0.000 1.104 217 V CA -0.614 61.447 62.300 -0.398 0.000 0.954 217 V CB 1.630 32.858 31.823 -0.993 0.000 1.022 217 V HN 0.977 nan 8.190 nan 0.000 0.427 218 A N 2.548 125.173 122.820 -0.326 0.000 2.292 218 A HA 0.719 5.039 4.320 0.001 0.000 0.319 218 A C -0.207 177.168 177.584 -0.349 0.000 1.206 218 A CA -0.432 51.276 52.037 -0.548 0.000 0.835 218 A CB 0.626 19.202 19.000 -0.707 0.000 1.164 218 A HN 0.750 nan 8.150 nan 0.000 0.505 219 N N 0.454 118.990 118.700 -0.273 0.000 2.413 219 N HA 0.333 5.073 4.740 0.001 0.000 0.266 219 N C 0.522 175.772 175.510 -0.435 0.000 1.238 219 N CA 0.291 53.118 53.050 -0.372 0.000 0.972 219 N CB 1.223 39.235 38.487 -0.792 0.000 1.210 219 N HN 0.590 nan 8.380 nan 0.000 0.547 220 S N -0.037 115.372 115.700 -0.485 0.000 2.484 220 S HA 0.281 4.752 4.470 0.001 0.000 0.242 220 S C -0.361 174.186 174.600 -0.088 0.000 1.158 220 S CA -0.686 57.316 58.200 -0.330 0.000 1.162 220 S CB -0.503 62.445 63.200 -0.419 0.000 0.850 220 S HN 0.542 nan 8.310 nan 0.000 0.477 221 W N 1.488 122.648 121.300 -0.234 0.000 2.653 221 W HA 0.509 5.169 4.660 0.001 0.000 0.391 221 W C 0.373 176.850 176.519 -0.070 0.000 0.962 221 W CA -1.393 55.834 57.345 -0.198 0.000 1.900 221 W CB -1.288 27.992 29.460 -0.299 0.000 1.176 221 W HN 0.330 nan 8.180 nan 0.000 0.582 222 N N -0.525 118.252 118.700 0.128 0.000 6.421 222 N HA -0.191 4.549 4.740 0.001 0.000 0.407 222 N C 0.951 176.576 175.510 0.192 0.000 1.062 222 N CA 1.787 54.916 53.050 0.132 0.000 1.900 222 N CB -0.745 37.823 38.487 0.136 0.000 0.733 222 N HN 0.024 nan 8.380 nan 0.000 0.487 223 T N -2.909 111.747 114.554 0.170 0.000 3.107 223 T HA 0.124 4.474 4.350 0.001 0.000 0.249 223 T C 1.017 175.834 174.700 0.195 0.000 1.096 223 T CA 1.351 63.564 62.100 0.188 0.000 1.012 223 T CB 0.141 69.098 68.868 0.148 0.000 0.977 223 T HN 0.494 nan 8.240 nan 0.000 0.527 224 D N 0.215 120.740 120.400 0.209 0.000 2.144 224 D HA 0.017 4.658 4.640 0.001 0.000 0.207 224 D C 0.453 176.880 176.300 0.211 0.000 0.970 224 D CA -0.074 54.031 54.000 0.175 0.000 0.853 224 D CB -0.149 40.744 40.800 0.155 0.000 1.007 224 D HN 0.535 nan 8.370 nan 0.000 0.469 225 W N 1.819 123.201 121.300 0.136 0.000 2.377 225 W HA 0.220 4.880 4.660 0.000 0.000 0.341 225 W C 1.435 178.052 176.519 0.162 0.000 1.240 225 W CA 1.981 59.427 57.345 0.169 0.000 1.311 225 W CB 0.027 29.660 29.460 0.288 0.000 1.175 225 W HN 0.446 nan 8.180 nan 0.000 0.571 226 G N 3.626 111.946 108.800 -0.801 0.000 2.672 226 G HA2 -0.395 3.566 3.960 0.001 0.000 0.324 226 G HA3 -0.395 3.566 3.960 0.001 0.000 0.324 226 G C -0.043 174.765 174.900 -0.154 0.000 1.286 226 G CA 0.814 45.496 45.100 -0.698 0.000 1.004 226 G HN 0.765 nan 8.290 nan 0.000 0.548 227 D N 2.587 123.049 120.400 0.102 0.000 2.518 227 D HA 0.323 4.963 4.640 0.001 0.000 0.230 227 D C 0.907 177.349 176.300 0.237 0.000 1.138 227 D CA 0.209 54.293 54.000 0.140 0.000 0.964 227 D CB -1.404 39.502 40.800 0.177 0.000 1.011 227 D HN 0.545 nan 8.370 nan 0.000 0.517 228 N N 1.581 120.395 118.700 0.189 0.000 2.714 228 N HA -0.279 4.461 4.740 0.001 0.000 0.250 228 N C 0.984 176.717 175.510 0.372 0.000 1.117 228 N CA 0.448 53.634 53.050 0.228 0.000 0.719 228 N CB -0.964 37.620 38.487 0.162 0.000 1.081 228 N HN 0.575 nan 8.380 nan 0.000 0.557 229 G N -2.324 106.713 108.800 0.396 0.000 2.253 229 G HA2 -0.238 3.722 3.960 0.001 0.000 0.209 229 G HA3 -0.238 3.722 3.960 0.001 0.000 0.209 229 G C 0.022 175.065 174.900 0.239 0.000 0.997 229 G CA 0.042 45.332 45.100 0.317 0.000 0.640 229 G HN 0.285 nan 8.290 nan 0.000 0.496 230 F N 0.233 120.363 119.950 0.300 0.000 2.611 230 F HA 0.918 5.446 4.527 0.001 0.000 0.374 230 F C 0.299 176.346 175.800 0.411 0.000 1.110 230 F CA -0.756 57.387 58.000 0.238 0.000 1.090 230 F CB 1.312 40.369 39.000 0.095 0.000 1.388 230 F HN 0.325 nan 8.300 nan 0.000 0.501 231 F N -1.476 118.682 119.950 0.347 0.000 2.770 231 F HA 0.616 5.144 4.527 0.001 0.000 0.313 231 F C -2.106 173.741 175.800 0.078 0.000 1.154 231 F CA -1.626 56.435 58.000 0.102 0.000 0.923 231 F CB 1.114 40.007 39.000 -0.179 0.000 1.301 231 F HN 0.322 nan 8.300 nan 0.000 0.449 232 K N 2.894 123.445 120.400 0.251 0.000 2.295 232 K HA 0.834 5.155 4.320 0.001 0.000 0.239 232 K C -1.607 175.238 176.600 0.409 0.000 0.991 232 K CA -1.101 55.290 56.287 0.174 0.000 0.845 232 K CB 2.952 35.292 32.500 -0.266 0.000 1.197 232 K HN 0.785 nan 8.250 nan 0.000 0.441 233 I N 2.184 123.020 120.570 0.444 0.000 2.753 233 I HA 0.067 4.238 4.170 0.001 0.000 0.291 233 I C -1.482 174.880 176.117 0.408 0.000 1.425 233 I CA -0.880 60.720 61.300 0.500 0.000 1.039 233 I CB 2.084 40.442 38.000 0.597 0.000 1.349 233 I HN 0.618 nan 8.210 nan 0.000 0.430 234 L N 7.768 129.137 121.223 0.242 0.000 2.578 234 L HA 0.169 4.510 4.340 0.001 0.000 0.279 234 L C 0.044 177.026 176.870 0.188 0.000 1.227 234 L CA 0.840 55.739 54.840 0.098 0.000 0.900 234 L CB 0.115 42.058 42.059 -0.193 0.000 1.144 234 L HN 0.687 nan 8.230 nan 0.000 0.496 235 R N 4.087 124.570 120.500 -0.027 0.000 2.445 235 R HA 0.657 4.998 4.340 0.001 0.000 0.308 235 R C 0.363 176.591 176.300 -0.119 0.000 0.961 235 R CA 0.251 56.186 56.100 -0.274 0.000 0.862 235 R CB 1.156 30.798 30.300 -1.096 0.000 1.144 235 R HN 0.904 nan 8.270 nan 0.000 0.447 236 G N 3.295 112.130 108.800 0.058 0.000 2.905 236 G HA2 -0.221 3.740 3.960 0.001 0.000 0.196 236 G HA3 -0.221 3.740 3.960 0.001 0.000 0.196 236 G C -0.280 174.685 174.900 0.107 0.000 1.044 236 G CA 0.064 45.190 45.100 0.043 0.000 0.778 236 G HN 0.554 nan 8.290 nan 0.000 0.474 237 Q N 0.970 120.864 119.800 0.156 0.000 2.182 237 Q HA 0.535 4.876 4.340 0.001 0.000 0.305 237 Q C 0.021 176.146 176.000 0.208 0.000 0.880 237 Q CA 0.119 56.020 55.803 0.163 0.000 1.131 237 Q CB 0.737 29.558 28.738 0.137 0.000 1.237 237 Q HN 0.258 nan 8.270 nan 0.000 0.447 238 D N 1.454 121.998 120.400 0.240 0.000 2.697 238 D HA -0.253 4.387 4.640 0.001 0.000 0.238 238 D C -0.962 175.491 176.300 0.255 0.000 1.152 238 D CA 0.543 54.679 54.000 0.227 0.000 0.666 238 D CB -0.873 40.017 40.800 0.151 0.000 1.037 238 D HN 0.647 nan 8.370 nan 0.000 0.423 239 H N 0.554 119.762 119.070 0.229 0.000 3.026 239 H HA 0.185 4.741 4.556 0.001 0.000 0.289 239 H C 1.199 176.688 175.328 0.269 0.000 1.022 239 H CA 0.999 57.190 56.048 0.238 0.000 1.477 239 H CB 0.224 30.133 29.762 0.244 0.000 1.510 239 H HN 0.523 nan 8.280 nan 0.000 0.535 240 C N 3.186 122.451 119.300 -0.060 0.000 4.297 240 C HA -0.220 4.241 4.460 0.001 0.000 0.290 240 C C 1.669 176.765 174.990 0.177 0.000 1.444 240 C CA 0.944 60.030 59.018 0.114 0.000 1.982 240 C CB -2.324 25.583 27.740 0.279 0.000 1.276 240 C HN 1.213 nan 8.230 nan 0.000 0.797 241 G N -0.821 108.070 108.800 0.152 0.000 2.176 241 G HA2 -0.342 3.619 3.960 0.001 0.000 0.253 241 G HA3 -0.342 3.619 3.960 0.001 0.000 0.253 241 G C 0.590 175.573 174.900 0.138 0.000 0.979 241 G CA 0.424 45.604 45.100 0.133 0.000 0.641 241 G HN 0.863 nan 8.290 nan 0.000 0.530 242 I N 0.248 120.922 120.570 0.173 0.000 2.502 242 I HA -0.123 4.047 4.170 0.001 0.000 0.258 242 I C 2.052 178.139 176.117 -0.050 0.000 1.172 242 I CA 2.176 63.531 61.300 0.092 0.000 1.430 242 I CB 0.052 38.099 38.000 0.077 0.000 1.086 242 I HN 0.476 nan 8.210 nan 0.000 0.440 243 E N -0.788 119.422 120.200 0.015 0.000 2.481 243 E HA -0.010 4.340 4.350 0.001 0.000 0.198 243 E C 1.595 178.191 176.600 -0.008 0.000 1.027 243 E CA 0.600 56.982 56.400 -0.030 0.000 0.900 243 E CB 0.333 30.101 29.700 0.113 0.000 0.993 243 E HN 0.481 nan 8.360 nan 0.000 0.482 244 S N -0.436 115.275 115.700 0.018 0.000 2.523 244 S HA 0.132 4.602 4.470 0.001 0.000 0.217 244 S C 0.989 175.600 174.600 0.017 0.000 0.996 244 S CA -0.253 57.963 58.200 0.026 0.000 0.921 244 S CB 0.377 63.605 63.200 0.047 0.000 0.829 244 S HN -0.017 nan 8.310 nan 0.000 0.495 245 E N 1.408 121.612 120.200 0.006 0.000 3.385 245 E HA 0.349 4.700 4.350 0.001 0.000 0.206 245 E C -1.226 175.366 176.600 -0.014 0.000 0.997 245 E CA -0.154 56.254 56.400 0.012 0.000 1.278 245 E CB 1.056 30.775 29.700 0.032 0.000 1.165 245 E HN 0.316 nan 8.360 nan 0.000 0.452 246 V N 1.275 121.162 119.914 -0.046 0.000 2.465 246 V HA 0.443 4.564 4.120 0.001 0.000 0.279 246 V C 0.153 176.176 176.094 -0.118 0.000 1.045 246 V CA -0.856 61.390 62.300 -0.090 0.000 0.938 246 V CB 1.083 32.834 31.823 -0.120 0.000 0.986 246 V HN 0.143 nan 8.190 nan 0.000 0.467 247 V N 1.639 121.415 119.914 -0.230 0.000 2.789 247 V HA 1.088 5.208 4.120 0.001 0.000 0.311 247 V C -0.219 175.325 176.094 -0.918 0.000 1.073 247 V CA -0.063 61.955 62.300 -0.470 0.000 0.921 247 V CB 1.302 32.827 31.823 -0.496 0.000 1.009 247 V HN 1.215 nan 8.190 nan 0.000 0.426 248 A N 2.448 124.607 122.820 -1.102 0.000 3.613 248 A HA 1.122 5.442 4.320 0.001 0.000 0.276 248 A C 0.185 176.931 177.584 -1.397 0.000 1.115 248 A CA -0.443 50.666 52.037 -1.548 0.000 0.652 248 A CB 1.023 19.632 19.000 -0.652 0.000 1.498 248 A HN 2.697 nan 8.150 nan 0.000 0.710 249 G N -1.375 106.937 108.800 -0.813 0.000 2.340 249 G HA2 0.488 4.448 3.960 0.001 0.000 0.300 249 G HA3 0.488 4.448 3.960 0.001 0.000 0.300 249 G C -1.635 173.421 174.900 0.261 0.000 1.488 249 G CA -0.580 44.313 45.100 -0.345 0.000 0.878 249 G HN 0.779 nan 8.290 nan 0.000 0.618 250 I N 1.772 122.505 120.570 0.273 0.000 2.359 250 I HA 0.315 4.485 4.170 0.001 0.000 0.294 250 I C -2.102 174.068 176.117 0.089 0.000 0.987 250 I CA -2.154 59.239 61.300 0.155 0.000 1.225 250 I CB 2.337 40.426 38.000 0.149 0.000 1.366 250 I HN 0.134 nan 8.210 nan 0.000 0.466 251 P HA 0.103 nan 4.420 nan 0.000 0.268 251 P C -0.500 176.743 177.300 -0.095 0.000 1.205 251 P CA -0.263 62.860 63.100 0.038 0.000 0.771 251 P CB 0.561 32.390 31.700 0.215 0.000 0.858 252 R N 2.027 122.438 120.500 -0.148 0.000 2.560 252 R HA 0.226 4.567 4.340 0.001 0.000 0.270 252 R C 0.618 176.888 176.300 -0.049 0.000 1.074 252 R CA 0.496 56.548 56.100 -0.080 0.000 1.140 252 R CB -0.102 30.152 30.300 -0.076 0.000 1.073 252 R HN 0.637 nan 8.270 nan 0.000 0.527 253 T N -0.142 114.369 114.554 -0.072 0.000 12.655 253 T HA -0.233 4.117 4.350 0.001 0.000 0.417 253 T C -0.111 174.556 174.700 -0.055 0.000 1.457 253 T CA 2.078 64.143 62.100 -0.059 0.000 2.398 253 T CB -0.996 67.853 68.868 -0.033 0.000 2.819 253 T HN 0.779 nan 8.240 nan 0.000 0.750 254 D N 0.000 120.384 120.400 -0.026 0.000 6.856 254 D HA 0.000 4.640 4.640 0.001 0.000 0.175 254 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 254 D CB 0.000 40.813 40.800 0.022 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683