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 1au4_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.626 177.584 0.069 0.000 1.274 1 A CA 0.000 52.075 52.037 0.064 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 P HA 0.498 nan 4.420 nan 0.000 0.274 2 P C -0.569 176.807 177.300 0.128 0.000 1.256 2 P CA 0.020 63.156 63.100 0.061 0.000 0.795 2 P CB 0.721 32.417 31.700 -0.007 0.000 1.038 3 D N -1.409 119.025 120.400 0.058 0.000 2.339 3 D HA 0.126 4.766 4.640 0.001 0.000 0.217 3 D C -0.222 176.103 176.300 0.042 0.000 1.050 3 D CA 0.515 54.558 54.000 0.072 0.000 0.856 3 D CB 0.253 41.054 40.800 0.002 0.000 0.922 3 D HN 0.140 nan 8.370 nan 0.000 0.518 4 S N -0.413 115.230 115.700 -0.094 0.000 2.533 4 S HA 0.611 5.081 4.470 0.001 0.000 0.271 4 S C -1.273 173.021 174.600 -0.509 0.000 1.143 4 S CA -0.715 57.293 58.200 -0.320 0.000 0.891 4 S CB 2.452 65.534 63.200 -0.197 0.000 1.105 4 S HN -0.162 nan 8.310 nan 0.000 0.468 5 V N 2.342 121.809 119.914 -0.745 0.000 2.924 5 V HA 0.607 4.728 4.120 0.001 0.000 0.300 5 V C -1.785 174.078 176.094 -0.386 0.000 1.227 5 V CA -0.583 61.348 62.300 -0.616 0.000 0.954 5 V CB 2.333 33.698 31.823 -0.765 0.000 1.055 5 V HN 0.904 nan 8.190 nan 0.000 0.429 6 D N 2.317 122.555 120.400 -0.271 0.000 2.470 6 D HA 0.318 4.958 4.640 0.001 0.000 0.233 6 D C -0.565 175.667 176.300 -0.112 0.000 1.372 6 D CA -0.298 53.642 54.000 -0.101 0.000 0.994 6 D CB 1.199 41.950 40.800 -0.082 0.000 1.377 6 D HN 0.444 nan 8.370 nan 0.000 0.586 7 Y N 1.941 122.204 120.300 -0.060 0.000 2.477 7 Y HA 0.176 4.726 4.550 0.001 0.000 0.303 7 Y C 2.159 178.116 175.900 0.096 0.000 1.202 7 Y CA 0.303 58.379 58.100 -0.041 0.000 1.282 7 Y CB 0.260 38.646 38.460 -0.125 0.000 1.071 7 Y HN 0.231 nan 8.280 nan 0.000 0.510 8 R N -0.150 120.448 120.500 0.163 0.000 2.066 8 R HA -0.071 4.270 4.340 0.001 0.000 0.224 8 R C 1.906 178.265 176.300 0.099 0.000 1.122 8 R CA 1.114 57.292 56.100 0.130 0.000 0.974 8 R CB -0.002 30.309 30.300 0.018 0.000 0.871 8 R HN 0.205 nan 8.270 nan 0.000 0.435 9 K N 1.129 121.553 120.400 0.039 0.000 1.978 9 K HA -0.150 4.170 4.320 0.001 0.000 0.214 9 K C 1.926 178.560 176.600 0.056 0.000 1.049 9 K CA 1.663 57.962 56.287 0.020 0.000 0.939 9 K CB -0.097 32.387 32.500 -0.027 0.000 0.721 9 K HN 0.010 nan 8.250 nan 0.000 0.441 10 K N -0.766 119.673 120.400 0.064 0.000 2.286 10 K HA -0.124 4.196 4.320 0.001 0.000 0.203 10 K C 0.876 177.614 176.600 0.230 0.000 1.045 10 K CA 1.095 57.471 56.287 0.149 0.000 0.935 10 K CB -0.118 32.480 32.500 0.163 0.000 0.737 10 K HN 0.521 nan 8.250 nan 0.000 0.460 11 G N -0.121 108.834 108.800 0.257 0.000 2.173 11 G HA2 -0.210 3.751 3.960 0.001 0.000 0.174 11 G HA3 -0.210 3.751 3.960 0.001 0.000 0.174 11 G C 0.025 175.016 174.900 0.151 0.000 1.025 11 G CA -0.390 44.805 45.100 0.159 0.000 0.706 11 G HN 0.231 nan 8.290 nan 0.000 0.499 12 Y N -0.459 119.936 120.300 0.159 0.000 2.457 12 Y HA 0.439 4.990 4.550 0.001 0.000 0.263 12 Y C 1.263 177.238 175.900 0.126 0.000 1.164 12 Y CA -0.189 58.008 58.100 0.161 0.000 1.274 12 Y CB 0.889 39.502 38.460 0.254 0.000 1.097 12 Y HN 0.208 nan 8.280 nan 0.000 0.523 13 V N 1.023 121.098 119.914 0.268 0.000 2.448 13 V HA 0.332 4.453 4.120 0.001 0.000 0.295 13 V C 0.396 176.586 176.094 0.160 0.000 1.025 13 V CA -1.059 61.370 62.300 0.214 0.000 0.859 13 V CB 1.159 33.142 31.823 0.267 0.000 0.988 13 V HN 0.244 nan 8.190 nan 0.000 0.431 14 T N 3.755 118.383 114.554 0.124 0.000 2.771 14 T HA 0.521 4.872 4.350 0.001 0.000 0.290 14 T C -2.426 172.336 174.700 0.103 0.000 1.005 14 T CA -1.586 60.572 62.100 0.096 0.000 0.944 14 T CB 0.736 69.647 68.868 0.070 0.000 1.147 14 T HN 0.445 nan 8.240 nan 0.000 0.534 15 P HA 0.345 nan 4.420 nan 0.000 0.274 15 P C -0.659 176.663 177.300 0.037 0.000 1.237 15 P CA -0.634 62.512 63.100 0.076 0.000 0.793 15 P CB 0.375 32.113 31.700 0.063 0.000 0.977 16 V N 3.017 122.940 119.914 0.015 0.000 2.715 16 V HA 0.104 4.225 4.120 0.001 0.000 0.299 16 V C 0.784 176.831 176.094 -0.077 0.000 1.054 16 V CA 0.401 62.660 62.300 -0.069 0.000 1.077 16 V CB 0.240 32.019 31.823 -0.073 0.000 0.972 16 V HN 0.501 nan 8.190 nan 0.000 0.484 17 K N 2.889 123.184 120.400 -0.175 0.000 2.307 17 K HA 0.578 4.898 4.320 0.001 0.000 0.239 17 K C -1.037 175.362 176.600 -0.337 0.000 1.083 17 K CA -0.999 55.148 56.287 -0.234 0.000 0.913 17 K CB 1.106 33.433 32.500 -0.288 0.000 1.322 17 K HN 0.574 nan 8.250 nan 0.000 0.514 18 N N 1.819 120.302 118.700 -0.362 0.000 2.410 18 N HA 0.095 4.836 4.740 0.001 0.000 0.287 18 N C 0.434 175.725 175.510 -0.366 0.000 1.044 18 N CA -0.273 52.619 53.050 -0.263 0.000 0.881 18 N CB 2.018 40.465 38.487 -0.067 0.000 1.405 18 N HN 0.490 nan 8.380 nan 0.000 0.490 19 Q N 0.872 120.444 119.800 -0.379 0.000 2.389 19 Q HA 0.181 4.521 4.340 0.001 0.000 0.204 19 Q C 0.867 177.013 176.000 0.244 0.000 0.944 19 Q CA 0.533 56.264 55.803 -0.120 0.000 0.908 19 Q CB 0.162 28.878 28.738 -0.036 0.000 1.002 19 Q HN 0.720 nan 8.270 nan 0.000 0.493 20 G N 1.456 110.313 108.800 0.094 0.000 2.601 20 G HA2 -0.280 3.680 3.960 0.001 0.000 0.252 20 G HA3 -0.280 3.680 3.960 0.001 0.000 0.252 20 G C -0.489 174.433 174.900 0.036 0.000 1.294 20 G CA -0.073 45.073 45.100 0.076 0.000 0.912 20 G HN 0.283 nan 8.290 nan 0.000 0.574 21 Q N 0.093 119.903 119.800 0.017 0.000 3.170 21 Q HA 0.421 4.761 4.340 0.001 0.000 0.346 21 Q C 0.155 176.169 176.000 0.023 0.000 1.333 21 Q CA 0.476 56.276 55.803 -0.005 0.000 0.958 21 Q CB -0.394 28.330 28.738 -0.024 0.000 1.600 21 Q HN 0.941 nan 8.270 nan 0.000 0.482 22 c N -1.346 117.295 118.600 0.068 0.000 2.686 22 c HA 0.721 5.291 4.570 0.001 0.000 0.318 22 c C 0.859 175.037 174.090 0.145 0.000 1.160 22 c CA -0.641 55.750 56.329 0.104 0.000 1.396 22 c CB 1.478 44.068 42.510 0.134 0.000 1.924 22 c HN 0.666 nan 8.230 nan 0.000 0.471 23 G N 3.541 112.429 108.800 0.146 0.000 3.213 23 G HA2 0.346 4.306 3.960 0.001 0.000 0.263 23 G HA3 0.346 4.306 3.960 0.001 0.000 0.263 23 G C 0.731 175.816 174.900 0.309 0.000 0.829 23 G CA 0.473 45.688 45.100 0.192 0.000 1.983 23 G HN 1.382 nan 8.290 nan 0.000 0.616 24 S N -0.976 114.861 115.700 0.228 0.000 2.601 24 S HA -0.023 4.448 4.470 0.001 0.000 0.244 24 S C 2.020 176.519 174.600 -0.169 0.000 1.001 24 S CA 0.177 58.354 58.200 -0.038 0.000 0.984 24 S CB -0.805 62.388 63.200 -0.011 0.000 0.842 24 S HN 0.753 nan 8.310 nan 0.000 0.474 25 C N 0.884 120.235 119.300 0.085 0.000 2.413 25 C HA -0.013 4.448 4.460 0.001 0.000 0.277 25 C C 2.654 177.578 174.990 -0.111 0.000 1.265 25 C CA 0.518 59.548 59.018 0.020 0.000 1.752 25 C CB -1.992 25.750 27.740 0.004 0.000 1.998 25 C HN 0.889 nan 8.230 nan 0.000 0.489 26 W N 2.242 123.465 121.300 -0.128 0.000 2.421 26 W HA 0.119 4.779 4.660 0.001 0.000 0.270 26 W C 2.045 178.432 176.519 -0.220 0.000 1.233 26 W CA 1.120 58.354 57.345 -0.185 0.000 1.226 26 W CB -1.311 28.026 29.460 -0.206 0.000 1.121 26 W HN 0.508 nan 8.180 nan 0.000 0.579 27 A N 1.129 123.202 122.820 -1.245 0.000 1.855 27 A HA -0.024 4.297 4.320 0.001 0.000 0.213 27 A C 1.789 178.933 177.584 -0.733 0.000 1.195 27 A CA 1.148 52.447 52.037 -1.232 0.000 0.610 27 A CB -1.462 16.613 19.000 -1.542 0.000 0.837 27 A HN 0.141 nan 8.150 nan 0.000 0.444 28 F N 0.405 120.045 119.950 -0.516 0.000 2.408 28 F HA -0.095 4.432 4.527 0.001 0.000 0.300 28 F C 2.786 178.421 175.800 -0.274 0.000 1.090 28 F CA 1.281 59.059 58.000 -0.370 0.000 1.427 28 F CB -0.130 38.658 39.000 -0.353 0.000 1.070 28 F HN 0.280 nan 8.300 nan 0.000 0.549 29 S N -0.887 114.733 115.700 -0.133 0.000 2.371 29 S HA -0.116 4.354 4.470 0.001 0.000 0.221 29 S C 2.321 176.876 174.600 -0.075 0.000 1.036 29 S CA 1.407 59.551 58.200 -0.093 0.000 0.965 29 S CB -0.367 62.775 63.200 -0.096 0.000 0.845 29 S HN 0.255 nan 8.310 nan 0.000 0.475 30 S N 1.074 116.650 115.700 -0.207 0.000 2.382 30 S HA -0.043 4.428 4.470 0.001 0.000 0.228 30 S C 1.850 176.384 174.600 -0.111 0.000 1.027 30 S CA 1.304 59.311 58.200 -0.322 0.000 0.991 30 S CB -0.430 62.383 63.200 -0.644 0.000 0.823 30 S HN 0.411 nan 8.310 nan 0.000 0.469 31 V N 1.675 121.490 119.914 -0.165 0.000 2.515 31 V HA -0.078 4.043 4.120 0.001 0.000 0.250 31 V C 2.555 178.648 176.094 -0.003 0.000 1.058 31 V CA 1.739 63.979 62.300 -0.101 0.000 1.064 31 V CB -1.377 30.316 31.823 -0.218 0.000 0.675 31 V HN 0.579 nan 8.190 nan 0.000 0.461 32 G N -0.230 108.575 108.800 0.008 0.000 2.404 32 G HA2 -0.172 3.789 3.960 0.001 0.000 0.215 32 G HA3 -0.172 3.789 3.960 0.001 0.000 0.215 32 G C 1.796 176.747 174.900 0.085 0.000 1.174 32 G CA 0.960 46.088 45.100 0.045 0.000 0.780 32 G HN 0.572 nan 8.290 nan 0.000 0.537 33 A N 0.594 123.493 122.820 0.132 0.000 1.883 33 A HA 0.043 4.363 4.320 0.001 0.000 0.217 33 A C 2.461 180.147 177.584 0.171 0.000 1.186 33 A CA 1.388 53.531 52.037 0.176 0.000 0.624 33 A CB -0.491 18.704 19.000 0.325 0.000 0.822 33 A HN 0.352 nan 8.150 nan 0.000 0.444 34 L N -0.917 120.433 121.223 0.213 0.000 2.017 34 L HA -0.229 4.112 4.340 0.001 0.000 0.208 34 L C 2.669 179.603 176.870 0.107 0.000 1.073 34 L CA 1.814 56.758 54.840 0.173 0.000 0.745 34 L CB -0.636 41.526 42.059 0.171 0.000 0.894 34 L HN 0.488 nan 8.230 nan 0.000 0.432 35 E N -0.061 120.190 120.200 0.086 0.000 2.049 35 E HA -0.228 4.122 4.350 0.001 0.000 0.198 35 E C 2.146 178.790 176.600 0.073 0.000 1.007 35 E CA 1.265 57.705 56.400 0.066 0.000 0.809 35 E CB -0.443 29.293 29.700 0.059 0.000 0.749 35 E HN 0.567 nan 8.360 nan 0.000 0.450 36 G N 0.716 109.578 108.800 0.103 0.000 2.475 36 G HA2 -0.285 3.675 3.960 0.001 0.000 0.220 36 G HA3 -0.285 3.675 3.960 0.001 0.000 0.220 36 G C 1.479 176.482 174.900 0.173 0.000 1.125 36 G CA 0.589 45.788 45.100 0.166 0.000 0.755 36 G HN 0.107 nan 8.290 nan 0.000 0.565 37 Q N -0.523 119.340 119.800 0.104 0.000 2.187 37 Q HA 0.088 4.428 4.340 0.001 0.000 0.199 37 Q C 2.525 178.560 176.000 0.058 0.000 0.957 37 Q CA 0.358 56.213 55.803 0.087 0.000 0.857 37 Q CB -0.490 28.290 28.738 0.069 0.000 0.929 37 Q HN 0.478 nan 8.270 nan 0.000 0.453 38 L N 1.684 122.932 121.223 0.041 0.000 1.970 38 L HA -0.166 4.175 4.340 0.001 0.000 0.212 38 L C 2.208 179.059 176.870 -0.031 0.000 1.071 38 L CA 1.922 56.771 54.840 0.015 0.000 0.751 38 L CB -0.620 41.451 42.059 0.020 0.000 0.889 38 L HN -0.010 nan 8.230 nan 0.000 0.432 39 K N 0.026 120.372 120.400 -0.090 0.000 2.113 39 K HA -0.255 4.065 4.320 0.001 0.000 0.208 39 K C 2.244 178.702 176.600 -0.237 0.000 1.047 39 K CA 1.691 57.848 56.287 -0.216 0.000 0.928 39 K CB -0.190 32.067 32.500 -0.404 0.000 0.716 39 K HN 0.422 nan 8.250 nan 0.000 0.446 40 K N 0.292 120.606 120.400 -0.143 0.000 2.076 40 K HA -0.128 4.192 4.320 0.001 0.000 0.204 40 K C 2.019 178.632 176.600 0.022 0.000 1.051 40 K CA 0.989 57.282 56.287 0.011 0.000 0.949 40 K CB 0.043 32.680 32.500 0.227 0.000 0.726 40 K HN -0.117 nan 8.250 nan 0.000 0.443 41 K N 0.524 120.936 120.400 0.019 0.000 1.964 41 K HA -0.080 4.240 4.320 0.001 0.000 0.218 41 K C 1.224 177.828 176.600 0.008 0.000 1.043 41 K CA 2.121 58.420 56.287 0.021 0.000 0.966 41 K CB -0.470 32.046 32.500 0.026 0.000 0.739 41 K HN 0.188 nan 8.250 nan 0.000 0.443 42 T N -2.113 112.441 114.554 -0.001 0.000 3.221 42 T HA 0.340 4.690 4.350 0.001 0.000 0.246 42 T C 0.992 175.681 174.700 -0.019 0.000 0.952 42 T CA 0.061 62.158 62.100 -0.004 0.000 0.994 42 T CB -0.193 68.678 68.868 0.004 0.000 1.127 42 T HN 0.487 nan 8.240 nan 0.000 0.549 43 G N 1.750 110.528 108.800 -0.036 0.000 2.271 43 G HA2 -0.356 3.605 3.960 0.001 0.000 0.277 43 G HA3 -0.356 3.605 3.960 0.001 0.000 0.277 43 G C 0.168 175.033 174.900 -0.058 0.000 1.004 43 G CA 0.841 45.909 45.100 -0.054 0.000 0.679 43 G HN 0.676 nan 8.290 nan 0.000 0.540 44 K N -0.421 119.953 120.400 -0.043 0.000 2.211 44 K HA 0.533 4.853 4.320 0.001 0.000 0.275 44 K C -0.583 175.996 176.600 -0.035 0.000 1.024 44 K CA -0.936 55.333 56.287 -0.030 0.000 0.887 44 K CB 1.347 33.841 32.500 -0.010 0.000 1.084 44 K HN 0.048 nan 8.250 nan 0.000 0.463 45 L N 5.807 127.012 121.223 -0.030 0.000 2.287 45 L HA 0.329 4.669 4.340 0.001 0.000 0.280 45 L C -1.235 175.639 176.870 0.006 0.000 1.055 45 L CA -0.262 54.567 54.840 -0.018 0.000 0.863 45 L CB 0.216 42.266 42.059 -0.016 0.000 1.245 45 L HN 0.528 nan 8.230 nan 0.000 0.432 46 L N 3.785 125.016 121.223 0.014 0.000 2.332 46 L HA 0.503 4.844 4.340 0.001 0.000 0.269 46 L C 0.157 177.045 176.870 0.030 0.000 1.016 46 L CA -0.325 54.529 54.840 0.023 0.000 0.809 46 L CB 1.454 43.529 42.059 0.025 0.000 1.280 46 L HN 0.474 nan 8.230 nan 0.000 0.447 47 N N 2.513 121.232 118.700 0.033 0.000 2.485 47 N HA 0.235 4.975 4.740 0.001 0.000 0.243 47 N C -0.700 174.827 175.510 0.027 0.000 0.987 47 N CA -0.583 52.487 53.050 0.033 0.000 0.940 47 N CB 1.067 39.578 38.487 0.039 0.000 1.122 47 N HN 0.256 nan 8.380 nan 0.000 0.509 48 L N 0.711 121.942 121.223 0.014 0.000 2.475 48 L HA 0.175 4.516 4.340 0.001 0.000 0.212 48 L C 1.256 178.109 176.870 -0.029 0.000 1.204 48 L CA 0.303 55.146 54.840 0.005 0.000 0.843 48 L CB 0.016 42.076 42.059 0.003 0.000 1.360 48 L HN 0.362 nan 8.230 nan 0.000 0.527 49 S N 1.858 117.532 115.700 -0.044 0.000 2.520 49 S HA 0.389 4.860 4.470 0.001 0.000 0.324 49 S C -1.625 172.827 174.600 -0.246 0.000 1.069 49 S CA -1.295 56.854 58.200 -0.086 0.000 1.121 49 S CB 0.927 64.135 63.200 0.014 0.000 0.971 49 S HN 0.390 nan 8.310 nan 0.000 0.463 50 P HA -0.104 nan 4.420 nan 0.000 0.223 50 P C 1.146 178.140 177.300 -0.511 0.000 1.151 50 P CA 0.750 63.417 63.100 -0.722 0.000 0.787 50 P CB 0.303 31.086 31.700 -1.527 0.000 0.788 51 Q N 0.892 120.549 119.800 -0.239 0.000 2.167 51 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 51 Q C 2.239 177.914 176.000 -0.542 0.000 0.970 51 Q CA 1.572 57.262 55.803 -0.188 0.000 0.855 51 Q CB -0.976 27.774 28.738 0.020 0.000 0.911 51 Q HN 0.261 nan 8.270 nan 0.000 0.438 52 N N -1.056 117.199 118.700 -0.741 0.000 2.069 52 N HA -0.195 4.545 4.740 0.001 0.000 0.191 52 N C 1.350 176.529 175.510 -0.553 0.000 1.031 52 N CA 1.081 53.562 53.050 -0.948 0.000 0.852 52 N CB -0.018 38.228 38.487 -0.402 0.000 1.018 52 N HN 0.205 nan 8.380 nan 0.000 0.423 53 L N 1.032 121.983 121.223 -0.453 0.000 2.012 53 L HA -0.143 4.197 4.340 0.001 0.000 0.210 53 L C 2.435 179.127 176.870 -0.297 0.000 1.073 53 L CA 1.041 55.616 54.840 -0.442 0.000 0.748 53 L CB -1.048 40.733 42.059 -0.464 0.000 0.891 53 L HN 0.097 nan 8.230 nan 0.000 0.431 54 V N -0.144 119.575 119.914 -0.325 0.000 2.252 54 V HA -0.335 3.785 4.120 0.001 0.000 0.249 54 V C 2.238 178.316 176.094 -0.027 0.000 1.056 54 V CA 2.114 64.357 62.300 -0.094 0.000 1.022 54 V CB -0.590 31.163 31.823 -0.118 0.000 0.641 54 V HN 0.422 nan 8.190 nan 0.000 0.445 55 D N -0.811 119.507 120.400 -0.137 0.000 2.123 55 D HA -0.104 4.537 4.640 0.001 0.000 0.200 55 D C 2.002 178.246 176.300 -0.092 0.000 0.976 55 D CA 1.693 55.645 54.000 -0.080 0.000 0.831 55 D CB -0.346 40.434 40.800 -0.033 0.000 0.974 55 D HN 0.486 nan 8.370 nan 0.000 0.469 56 c N 0.385 118.858 118.600 -0.211 0.000 2.634 56 c HA 0.147 4.718 4.570 0.001 0.000 0.268 56 c C 1.197 175.064 174.090 -0.372 0.000 1.322 56 c CA -0.422 55.764 56.329 -0.238 0.000 1.737 56 c CB -0.056 42.309 42.510 -0.243 0.000 1.976 56 c HN 0.001 nan 8.230 nan 0.000 0.547 57 V N 2.522 122.174 119.914 -0.437 0.000 2.242 57 V HA 0.029 4.149 4.120 0.001 0.000 0.242 57 V C 1.595 177.602 176.094 -0.145 0.000 1.240 57 V CA 0.681 62.790 62.300 -0.317 0.000 1.211 57 V CB -0.173 31.517 31.823 -0.222 0.000 1.338 57 V HN 0.570 nan 8.190 nan 0.000 0.499 58 S N 3.447 119.096 115.700 -0.085 0.000 2.440 58 S HA -0.198 4.272 4.470 0.001 0.000 0.240 58 S C 1.725 176.283 174.600 -0.071 0.000 1.014 58 S CA 1.922 60.090 58.200 -0.055 0.000 0.980 58 S CB 0.070 63.263 63.200 -0.011 0.000 0.775 58 S HN 0.868 nan 8.310 nan 0.000 0.499 59 E N 0.927 121.078 120.200 -0.081 0.000 2.371 59 E HA 0.150 4.500 4.350 0.001 0.000 0.194 59 E C 0.729 177.220 176.600 -0.181 0.000 1.012 59 E CA 0.268 56.614 56.400 -0.091 0.000 0.860 59 E CB -0.033 29.637 29.700 -0.051 0.000 0.811 59 E HN 0.625 nan 8.360 nan 0.000 0.502 60 N N -0.328 118.205 118.700 -0.278 0.000 2.643 60 N HA 0.168 4.909 4.740 0.001 0.000 0.305 60 N C -0.257 175.050 175.510 -0.339 0.000 1.283 60 N CA -0.523 52.239 53.050 -0.480 0.000 0.946 60 N CB 0.653 38.547 38.487 -0.989 0.000 1.149 60 N HN -0.184 nan 8.380 nan 0.000 0.600 61 D N -1.206 118.962 120.400 -0.386 0.000 2.433 61 D HA 0.251 4.891 4.640 0.001 0.000 0.211 61 D C 0.895 177.154 176.300 -0.070 0.000 1.114 61 D CA 0.303 54.185 54.000 -0.197 0.000 0.837 61 D CB 0.446 41.128 40.800 -0.196 0.000 0.984 61 D HN 0.715 nan 8.370 nan 0.000 0.505 62 G N 0.553 109.368 108.800 0.024 0.000 2.557 62 G HA2 -0.397 3.563 3.960 0.001 0.000 0.292 62 G HA3 -0.397 3.563 3.960 0.001 0.000 0.292 62 G C 1.346 176.413 174.900 0.279 0.000 1.162 62 G CA 0.235 45.490 45.100 0.258 0.000 0.964 62 G HN 0.338 nan 8.290 nan 0.000 0.541 63 c N 2.443 121.131 118.600 0.147 0.000 2.525 63 c HA 0.423 4.994 4.570 0.001 0.000 0.279 63 c C 2.568 176.717 174.090 0.099 0.000 1.437 63 c CA 1.118 57.528 56.329 0.136 0.000 1.704 63 c CB -1.440 41.114 42.510 0.074 0.000 1.672 63 c HN 1.069 nan 8.230 nan 0.000 0.582 64 G N -0.583 108.251 108.800 0.057 0.000 2.921 64 G HA2 0.487 4.447 3.960 0.001 0.000 0.213 64 G HA3 0.487 4.447 3.960 0.001 0.000 0.213 64 G C 0.585 175.454 174.900 -0.053 0.000 1.143 64 G CA 0.830 45.926 45.100 -0.008 0.000 0.764 64 G HN 0.833 nan 8.290 nan 0.000 0.542 65 G N -2.149 106.614 108.800 -0.063 0.000 2.428 65 G HA2 0.524 4.484 3.960 0.001 0.000 0.681 65 G HA3 0.524 4.484 3.960 0.001 0.000 0.681 65 G C -0.295 174.130 174.900 -0.792 0.000 1.340 65 G CA -0.326 44.620 45.100 -0.256 0.000 0.915 65 G HN 1.448 nan 8.290 nan 0.000 0.645 66 G N -0.957 107.107 108.800 -1.226 0.000 2.495 66 G HA2 0.697 4.657 3.960 0.001 0.000 0.294 66 G HA3 0.697 4.657 3.960 0.001 0.000 0.294 66 G C -1.684 172.515 174.900 -1.168 0.000 1.397 66 G CA -0.663 43.523 45.100 -1.523 0.000 0.790 66 G HN 1.039 nan 8.290 nan 0.000 0.486 67 Y N -0.007 119.989 120.300 -0.506 0.000 2.352 67 Y HA 0.494 5.045 4.550 0.001 0.000 0.326 67 Y C 1.755 177.562 175.900 -0.155 0.000 1.166 67 Y CA -0.882 57.072 58.100 -0.244 0.000 1.182 67 Y CB 1.867 40.208 38.460 -0.199 0.000 1.216 67 Y HN 0.400 nan 8.280 nan 0.000 0.474 68 M N 0.191 119.838 119.600 0.078 0.000 2.229 68 M HA -0.135 4.346 4.480 0.001 0.000 0.264 68 M C 2.056 178.257 176.300 -0.165 0.000 1.063 68 M CA 1.826 57.074 55.300 -0.087 0.000 1.114 68 M CB -0.879 31.700 32.600 -0.034 0.000 1.387 68 M HN 0.853 nan 8.290 nan 0.000 0.420 69 T N -1.416 113.096 114.554 -0.070 0.000 2.759 69 T HA -0.149 4.201 4.350 0.001 0.000 0.269 69 T C 1.768 176.311 174.700 -0.262 0.000 1.042 69 T CA 1.745 63.655 62.100 -0.318 0.000 1.140 69 T CB -0.610 68.033 68.868 -0.376 0.000 0.864 69 T HN 0.275 nan 8.240 nan 0.000 0.455 70 N N 2.264 120.897 118.700 -0.111 0.000 2.188 70 N HA 0.138 4.879 4.740 0.001 0.000 0.184 70 N C 2.219 177.724 175.510 -0.008 0.000 1.018 70 N CA 1.429 54.447 53.050 -0.055 0.000 0.858 70 N CB -0.861 37.577 38.487 -0.082 0.000 0.989 70 N HN 0.631 nan 8.380 nan 0.000 0.426 71 A N -0.038 122.751 122.820 -0.052 0.000 1.969 71 A HA -0.040 4.280 4.320 0.001 0.000 0.218 71 A C 1.778 179.355 177.584 -0.013 0.000 1.169 71 A CA 0.899 52.925 52.037 -0.019 0.000 0.635 71 A CB -0.664 18.301 19.000 -0.058 0.000 0.810 71 A HN 0.162 nan 8.150 nan 0.000 0.445 72 F N -0.471 119.492 119.950 0.023 0.000 2.187 72 F HA -0.052 4.476 4.527 0.001 0.000 0.295 72 F C 2.537 178.389 175.800 0.087 0.000 1.091 72 F CA 1.338 59.359 58.000 0.036 0.000 1.308 72 F CB -0.851 38.131 39.000 -0.030 0.000 1.030 72 F HN 0.288 nan 8.300 nan 0.000 0.487 73 Q N -0.377 119.572 119.800 0.247 0.000 2.030 73 Q HA -0.299 4.041 4.340 0.001 0.000 0.204 73 Q C 2.285 178.375 176.000 0.151 0.000 0.986 73 Q CA 2.293 58.235 55.803 0.231 0.000 0.843 73 Q CB -0.639 28.212 28.738 0.189 0.000 0.904 73 Q HN 0.535 nan 8.270 nan 0.000 0.420 74 Y N 0.097 120.421 120.300 0.040 0.000 2.081 74 Y HA -0.243 4.307 4.550 0.001 0.000 0.280 74 Y C 1.850 177.741 175.900 -0.015 0.000 1.163 74 Y CA 1.691 59.790 58.100 -0.002 0.000 1.135 74 Y CB -0.657 37.788 38.460 -0.025 0.000 0.970 74 Y HN -0.021 nan 8.280 nan 0.000 0.498 75 V N 1.331 121.148 119.914 -0.162 0.000 2.944 75 V HA -0.321 3.799 4.120 0.001 0.000 0.265 75 V C 2.235 178.219 176.094 -0.184 0.000 1.125 75 V CA 2.222 64.389 62.300 -0.223 0.000 1.145 75 V CB -0.899 30.977 31.823 0.088 0.000 0.725 75 V HN 0.673 nan 8.190 nan 0.000 0.510 76 Q N -0.302 119.424 119.800 -0.122 0.000 2.252 76 Q HA -0.024 4.317 4.340 0.001 0.000 0.195 76 Q C 2.281 178.216 176.000 -0.109 0.000 0.974 76 Q CA 0.356 56.120 55.803 -0.065 0.000 0.846 76 Q CB 0.031 28.783 28.738 0.023 0.000 0.943 76 Q HN 0.478 nan 8.270 nan 0.000 0.516 77 K N 0.663 120.998 120.400 -0.108 0.000 2.147 77 K HA -0.143 4.178 4.320 0.001 0.000 0.205 77 K C 1.571 178.074 176.600 -0.161 0.000 1.049 77 K CA 1.466 57.695 56.287 -0.097 0.000 0.936 77 K CB -0.216 32.254 32.500 -0.051 0.000 0.722 77 K HN 0.220 nan 8.250 nan 0.000 0.446 78 N N 1.120 119.625 118.700 -0.325 0.000 2.461 78 N HA -0.050 4.691 4.740 0.001 0.000 0.188 78 N C -0.495 174.820 175.510 -0.326 0.000 1.134 78 N CA 0.039 52.854 53.050 -0.392 0.000 0.878 78 N CB 0.093 38.124 38.487 -0.760 0.000 0.972 78 N HN 0.008 nan 8.380 nan 0.000 0.456 79 R N -1.015 119.342 120.500 -0.237 0.000 3.416 79 R HA -0.162 4.179 4.340 0.001 0.000 0.263 79 R C -0.328 175.902 176.300 -0.118 0.000 1.053 79 R CA 0.560 56.580 56.100 -0.133 0.000 0.705 79 R CB -2.030 28.236 30.300 -0.057 0.000 1.124 79 R HN 0.465 nan 8.270 nan 0.000 0.444 80 G N -0.487 108.187 108.800 -0.210 0.000 2.352 80 G HA2 0.338 4.298 3.960 0.001 0.000 0.303 80 G HA3 0.338 4.298 3.960 0.001 0.000 0.303 80 G C -1.359 173.466 174.900 -0.124 0.000 1.593 80 G CA -0.561 44.487 45.100 -0.086 0.000 0.963 80 G HN 0.126 nan 8.290 nan 0.000 0.685 81 I N 0.553 121.181 120.570 0.097 0.000 2.730 81 I HA 0.521 4.691 4.170 0.001 0.000 0.298 81 I C -0.839 175.442 176.117 0.274 0.000 1.089 81 I CA -1.102 60.312 61.300 0.191 0.000 1.041 81 I CB 1.963 40.037 38.000 0.123 0.000 1.235 81 I HN 0.551 nan 8.210 nan 0.000 0.423 82 D N 3.497 124.087 120.400 0.316 0.000 2.478 82 D HA 0.303 4.944 4.640 0.001 0.000 0.269 82 D C -0.283 176.100 176.300 0.138 0.000 1.232 82 D CA -0.085 54.054 54.000 0.233 0.000 1.059 82 D CB 1.264 42.227 40.800 0.272 0.000 1.104 82 D HN 0.574 nan 8.370 nan 0.000 0.566 83 S N -0.373 115.392 115.700 0.107 0.000 2.646 83 S HA 0.144 4.615 4.470 0.001 0.000 0.276 83 S C 1.021 175.674 174.600 0.087 0.000 1.222 83 S CA -0.715 57.531 58.200 0.076 0.000 1.014 83 S CB 2.183 65.417 63.200 0.057 0.000 0.991 83 S HN 0.320 nan 8.310 nan 0.000 0.533 84 E N 1.370 121.612 120.200 0.069 0.000 2.065 84 E HA -0.226 4.124 4.350 0.001 0.000 0.201 84 E C 1.335 177.993 176.600 0.097 0.000 1.016 84 E CA 1.690 58.139 56.400 0.082 0.000 0.818 84 E CB -0.550 29.192 29.700 0.071 0.000 0.749 84 E HN 0.736 nan 8.360 nan 0.000 0.453 85 D N 0.017 120.458 120.400 0.069 0.000 2.192 85 D HA -0.235 4.405 4.640 0.001 0.000 0.189 85 D C 1.617 177.944 176.300 0.045 0.000 1.007 85 D CA 1.988 56.019 54.000 0.051 0.000 0.859 85 D CB -0.294 40.526 40.800 0.034 0.000 0.936 85 D HN 0.267 nan 8.370 nan 0.000 0.447 86 A N -1.383 121.469 122.820 0.054 0.000 2.206 86 A HA -0.074 4.247 4.320 0.001 0.000 0.211 86 A C 0.371 177.973 177.584 0.030 0.000 1.158 86 A CA 0.525 52.572 52.037 0.016 0.000 0.761 86 A CB 0.037 19.043 19.000 0.010 0.000 0.801 86 A HN 0.289 nan 8.150 nan 0.000 0.473 87 Y N -1.032 119.280 120.300 0.019 0.000 2.720 87 Y HA 0.280 4.830 4.550 0.001 0.000 0.279 87 Y C -2.968 172.955 175.900 0.038 0.000 1.013 87 Y CA -3.086 55.031 58.100 0.027 0.000 1.170 87 Y CB 0.513 39.001 38.460 0.045 0.000 1.150 87 Y HN 0.057 nan 8.280 nan 0.000 0.596 88 P HA -0.101 nan 4.420 nan 0.000 0.269 88 P C -0.718 176.704 177.300 0.204 0.000 1.211 88 P CA 0.446 63.646 63.100 0.166 0.000 0.781 88 P CB 0.537 32.301 31.700 0.106 0.000 0.877 89 Y N 2.335 122.671 120.300 0.059 0.000 2.359 89 Y HA 0.276 4.826 4.550 0.001 0.000 0.334 89 Y C 1.015 176.949 175.900 0.057 0.000 1.058 89 Y CA -0.019 58.109 58.100 0.047 0.000 1.244 89 Y CB 0.423 38.931 38.460 0.080 0.000 1.187 89 Y HN 0.133 nan 8.280 nan 0.000 0.510 90 V N 2.531 122.192 119.914 -0.421 0.000 3.253 90 V HA 0.364 4.485 4.120 0.001 0.000 0.320 90 V C 1.128 176.924 176.094 -0.496 0.000 1.442 90 V CA 0.162 62.267 62.300 -0.326 0.000 1.097 90 V CB -0.000 31.735 31.823 -0.147 0.000 1.008 90 V HN 1.147 nan 8.190 nan 0.000 0.463 91 G N 0.704 108.838 108.800 -1.111 0.000 2.352 91 G HA2 -0.353 3.608 3.960 0.001 0.000 0.295 91 G HA3 -0.353 3.608 3.960 0.001 0.000 0.295 91 G C 0.110 174.838 174.900 -0.287 0.000 0.991 91 G CA 1.433 46.106 45.100 -0.712 0.000 0.796 91 G HN 0.921 nan 8.290 nan 0.000 0.511 92 Q N -0.750 118.893 119.800 -0.262 0.000 2.347 92 Q HA 0.518 4.858 4.340 0.001 0.000 0.271 92 Q C -0.354 175.584 176.000 -0.103 0.000 1.064 92 Q CA -0.832 54.896 55.803 -0.125 0.000 0.800 92 Q CB 1.345 30.026 28.738 -0.095 0.000 1.304 92 Q HN 0.363 nan 8.270 nan 0.000 0.438 93 E N 2.414 122.585 120.200 -0.049 0.000 2.343 93 E HA 0.214 4.565 4.350 0.001 0.000 0.269 93 E C -0.925 175.668 176.600 -0.013 0.000 1.047 93 E CA 0.178 56.564 56.400 -0.024 0.000 0.874 93 E CB 0.844 30.547 29.700 0.004 0.000 1.033 93 E HN 0.610 nan 8.360 nan 0.000 0.409 94 E N 1.183 121.387 120.200 0.006 0.000 2.454 94 E HA 0.244 4.595 4.350 0.001 0.000 0.279 94 E C -1.189 175.438 176.600 0.045 0.000 1.029 94 E CA -0.904 55.511 56.400 0.024 0.000 0.831 94 E CB 1.158 30.880 29.700 0.036 0.000 1.405 94 E HN 0.307 nan 8.360 nan 0.000 0.463 95 S N 0.817 116.545 115.700 0.047 0.000 2.549 95 S HA -0.013 4.457 4.470 0.001 0.000 0.286 95 S C 0.255 174.917 174.600 0.103 0.000 1.314 95 S CA -0.426 57.808 58.200 0.056 0.000 1.062 95 S CB 0.242 63.467 63.200 0.040 0.000 0.865 95 S HN 0.573 nan 8.310 nan 0.000 0.498 96 c N 5.128 123.796 118.600 0.113 0.000 2.590 96 c HA 0.223 4.793 4.570 0.001 0.000 0.411 96 c C 0.727 174.944 174.090 0.212 0.000 1.420 96 c CA 0.021 56.464 56.329 0.190 0.000 1.643 96 c CB -1.281 41.316 42.510 0.144 0.000 2.528 96 c HN 0.880 nan 8.230 nan 0.000 0.606 97 M N 7.103 126.895 119.600 0.319 0.000 3.114 97 M HA 0.277 4.757 4.480 0.001 0.000 0.386 97 M C -0.445 175.915 176.300 0.100 0.000 1.417 97 M CA -0.449 54.914 55.300 0.105 0.000 0.785 97 M CB -0.327 32.212 32.600 -0.102 0.000 1.413 97 M HN 0.841 nan 8.290 nan 0.000 0.498 98 Y N 1.216 121.687 120.300 0.284 0.000 2.757 98 Y HA 0.097 4.647 4.550 0.001 0.000 0.344 98 Y C -0.156 175.813 175.900 0.114 0.000 1.263 98 Y CA 0.889 59.179 58.100 0.317 0.000 1.493 98 Y CB 0.465 39.094 38.460 0.283 0.000 1.342 98 Y HN 0.442 nan 8.280 nan 0.000 0.627 99 N N 6.713 124.818 118.700 -0.991 0.000 2.577 99 N HA 0.241 4.982 4.740 0.001 0.000 0.275 99 N C -2.436 172.562 175.510 -0.853 0.000 1.091 99 N CA -1.736 50.866 53.050 -0.746 0.000 0.843 99 N CB 1.941 40.213 38.487 -0.359 0.000 1.295 99 N HN 0.348 nan 8.380 nan 0.000 0.530 100 P HA -0.206 nan 4.420 nan 0.000 0.219 100 P C 1.227 178.448 177.300 -0.131 0.000 1.161 100 P CA 2.402 65.358 63.100 -0.240 0.000 0.909 100 P CB 0.052 31.707 31.700 -0.074 0.000 0.793 101 T N -4.078 110.401 114.554 -0.125 0.000 2.929 101 T HA -0.046 4.304 4.350 0.001 0.000 0.271 101 T C 2.033 176.700 174.700 -0.055 0.000 1.085 101 T CA 1.280 63.340 62.100 -0.068 0.000 1.125 101 T CB -1.437 67.396 68.868 -0.058 0.000 0.874 101 T HN 0.149 nan 8.240 nan 0.000 0.494 102 G N 1.673 110.417 108.800 -0.093 0.000 2.404 102 G HA2 -0.106 3.855 3.960 0.001 0.000 0.215 102 G HA3 -0.106 3.855 3.960 0.001 0.000 0.215 102 G C 0.503 175.417 174.900 0.022 0.000 1.174 102 G CA 0.143 45.220 45.100 -0.039 0.000 0.780 102 G HN 0.697 nan 8.290 nan 0.000 0.537 103 K N 0.544 120.974 120.400 0.051 0.000 2.390 103 K HA -0.084 4.236 4.320 0.001 0.000 0.243 103 K C 0.668 177.319 176.600 0.085 0.000 1.048 103 K CA 0.541 56.901 56.287 0.121 0.000 1.130 103 K CB -0.118 32.451 32.500 0.115 0.000 0.719 103 K HN 0.250 nan 8.250 nan 0.000 0.467 104 A N 2.998 125.874 122.820 0.094 0.000 2.548 104 A HA 0.546 4.867 4.320 0.001 0.000 0.236 104 A C -0.169 177.453 177.584 0.063 0.000 1.246 104 A CA 0.555 52.632 52.037 0.067 0.000 0.993 104 A CB 0.722 19.758 19.000 0.061 0.000 1.209 104 A HN 1.034 nan 8.150 nan 0.000 0.570 105 A N -0.558 122.307 122.820 0.075 0.000 2.544 105 A HA 0.703 5.023 4.320 0.001 0.000 0.291 105 A C -1.038 176.587 177.584 0.069 0.000 1.055 105 A CA -0.095 51.982 52.037 0.067 0.000 0.651 105 A CB 0.800 19.840 19.000 0.067 0.000 1.296 105 A HN 0.396 nan 8.150 nan 0.000 0.431 106 K N -1.021 119.416 120.400 0.060 0.000 2.578 106 K HA 0.677 4.998 4.320 0.001 0.000 0.287 106 K C -1.580 175.057 176.600 0.061 0.000 1.010 106 K CA -0.054 56.262 56.287 0.049 0.000 0.889 106 K CB 1.952 34.472 32.500 0.032 0.000 1.514 106 K HN 1.928 nan 8.250 nan 0.000 0.424 107 C N 0.263 119.600 119.300 0.061 0.000 2.985 107 C HA 0.675 5.135 4.460 0.001 0.000 0.314 107 C C -1.107 173.915 174.990 0.053 0.000 1.215 107 C CA -0.861 58.201 59.018 0.072 0.000 1.414 107 C CB 1.544 29.356 27.740 0.121 0.000 1.842 107 C HN 0.925 nan 8.230 nan 0.000 0.477 108 R N 2.718 123.241 120.500 0.038 0.000 2.790 108 R HA 0.583 4.923 4.340 0.001 0.000 0.274 108 R C 0.629 176.932 176.300 0.006 0.000 1.334 108 R CA 0.682 56.794 56.100 0.020 0.000 1.543 108 R CB 0.794 31.099 30.300 0.009 0.000 1.154 108 R HN 1.709 nan 8.270 nan 0.000 0.601 109 G N 1.587 110.405 108.800 0.030 0.000 2.631 109 G HA2 -0.236 3.724 3.960 0.001 0.000 0.504 109 G HA3 -0.236 3.724 3.960 0.001 0.000 0.504 109 G C -1.285 173.616 174.900 0.002 0.000 1.306 109 G CA -0.599 44.490 45.100 -0.018 0.000 0.897 109 G HN 0.505 nan 8.290 nan 0.000 0.520 110 Y N -2.145 118.067 120.300 -0.147 0.000 2.581 110 Y HA 0.902 5.452 4.550 0.001 0.000 0.337 110 Y C -0.579 175.110 175.900 -0.352 0.000 1.108 110 Y CA -1.657 56.259 58.100 -0.306 0.000 1.033 110 Y CB 1.513 39.774 38.460 -0.331 0.000 1.318 110 Y HN 0.711 nan 8.280 nan 0.000 0.459 111 R N 2.187 122.361 120.500 -0.543 0.000 2.494 111 R HA 0.411 4.751 4.340 0.001 0.000 0.305 111 R C -1.364 174.573 176.300 -0.606 0.000 0.959 111 R CA -0.801 54.911 56.100 -0.647 0.000 0.864 111 R CB 1.675 31.477 30.300 -0.830 0.000 1.159 111 R HN 1.040 nan 8.270 nan 0.000 0.446 112 E N 3.687 123.721 120.200 -0.278 0.000 2.197 112 E HA 0.327 4.678 4.350 0.001 0.000 0.281 112 E C -0.106 176.418 176.600 -0.127 0.000 0.995 112 E CA -0.563 55.747 56.400 -0.150 0.000 0.808 112 E CB 1.917 31.598 29.700 -0.032 0.000 1.093 112 E HN 0.424 nan 8.360 nan 0.000 0.394 113 I N 4.290 124.818 120.570 -0.071 0.000 2.441 113 I HA 0.125 4.295 4.170 0.001 0.000 0.287 113 I C -2.017 174.096 176.117 -0.006 0.000 1.049 113 I CA -2.047 59.251 61.300 -0.002 0.000 1.381 113 I CB 0.623 38.652 38.000 0.048 0.000 1.409 113 I HN 0.235 nan 8.210 nan 0.000 0.523 114 P HA -0.167 nan 4.420 nan 0.000 0.255 114 P C -0.177 177.124 177.300 0.001 0.000 1.151 114 P CA 0.322 63.423 63.100 0.002 0.000 0.767 114 P CB 0.126 31.834 31.700 0.013 0.000 0.736 115 E N 3.840 124.036 120.200 -0.007 0.000 2.752 115 E HA -0.052 4.298 4.350 0.001 0.000 0.241 115 E C 1.147 177.749 176.600 0.003 0.000 1.016 115 E CA 0.903 57.298 56.400 -0.007 0.000 0.952 115 E CB -0.819 28.873 29.700 -0.013 0.000 0.921 115 E HN 0.799 nan 8.360 nan 0.000 0.515 116 G N 4.135 112.939 108.800 0.006 0.000 2.176 116 G HA2 -0.298 3.663 3.960 0.001 0.000 0.253 116 G HA3 -0.298 3.663 3.960 0.001 0.000 0.253 116 G C 0.144 175.066 174.900 0.036 0.000 0.979 116 G CA 0.216 45.328 45.100 0.021 0.000 0.641 116 G HN 0.628 nan 8.290 nan 0.000 0.530 117 N N 1.054 119.774 118.700 0.033 0.000 2.500 117 N HA 0.392 5.132 4.740 0.001 0.000 0.236 117 N C 1.139 176.694 175.510 0.075 0.000 1.022 117 N CA -0.193 52.887 53.050 0.050 0.000 0.935 117 N CB 0.625 39.136 38.487 0.040 0.000 1.147 117 N HN 0.483 nan 8.380 nan 0.000 0.512 118 E N 1.896 122.168 120.200 0.121 0.000 2.427 118 E HA -0.116 4.234 4.350 0.001 0.000 0.196 118 E C 1.117 177.848 176.600 0.219 0.000 1.028 118 E CA 0.463 57.004 56.400 0.235 0.000 0.864 118 E CB 0.435 30.333 29.700 0.330 0.000 0.813 118 E HN 0.575 nan 8.360 nan 0.000 0.514 119 K N 0.896 121.363 120.400 0.112 0.000 2.167 119 K HA 0.009 4.329 4.320 0.001 0.000 0.203 119 K C 1.982 178.623 176.600 0.068 0.000 1.052 119 K CA 0.894 57.219 56.287 0.063 0.000 0.956 119 K CB 0.083 32.604 32.500 0.035 0.000 0.735 119 K HN 0.042 nan 8.250 nan 0.000 0.451 120 A N 1.023 123.889 122.820 0.077 0.000 1.970 120 A HA -0.032 4.288 4.320 0.001 0.000 0.216 120 A C 1.934 179.577 177.584 0.098 0.000 1.170 120 A CA 0.665 52.747 52.037 0.074 0.000 0.645 120 A CB -0.353 18.684 19.000 0.062 0.000 0.816 120 A HN 0.350 nan 8.150 nan 0.000 0.447 121 L N 0.105 121.396 121.223 0.114 0.000 2.072 121 L HA -0.044 4.296 4.340 0.001 0.000 0.205 121 L C 2.261 179.293 176.870 0.269 0.000 1.079 121 L CA 2.410 57.310 54.840 0.099 0.000 0.752 121 L CB -0.466 41.536 42.059 -0.096 0.000 0.906 121 L HN 0.426 nan 8.230 nan 0.000 0.436 122 K N -0.698 119.937 120.400 0.391 0.000 2.057 122 K HA -0.194 4.126 4.320 0.001 0.000 0.207 122 K C 2.276 178.909 176.600 0.054 0.000 1.049 122 K CA 1.363 57.722 56.287 0.121 0.000 0.931 122 K CB -0.088 32.224 32.500 -0.314 0.000 0.714 122 K HN 0.302 nan 8.250 nan 0.000 0.440 123 R N -0.056 120.482 120.500 0.063 0.000 2.073 123 R HA -0.096 4.244 4.340 0.001 0.000 0.234 123 R C 2.423 178.773 176.300 0.083 0.000 1.134 123 R CA 1.231 57.372 56.100 0.069 0.000 0.952 123 R CB -0.420 29.911 30.300 0.053 0.000 0.850 123 R HN 0.270 nan 8.270 nan 0.000 0.433 124 A N 0.666 123.535 122.820 0.083 0.000 1.940 124 A HA -0.118 4.203 4.320 0.001 0.000 0.219 124 A C 2.290 179.853 177.584 -0.035 0.000 1.176 124 A CA 1.436 53.478 52.037 0.009 0.000 0.631 124 A CB -0.376 18.674 19.000 0.083 0.000 0.814 124 A HN 0.136 nan 8.150 nan 0.000 0.446 125 V N -0.837 119.143 119.914 0.110 0.000 2.719 125 V HA -0.068 4.052 4.120 0.001 0.000 0.252 125 V C 2.813 179.098 176.094 0.319 0.000 1.065 125 V CA 1.492 63.901 62.300 0.181 0.000 1.086 125 V CB -0.607 31.466 31.823 0.417 0.000 0.700 125 V HN 0.609 nan 8.190 nan 0.000 0.467 126 A N -0.281 122.737 122.820 0.330 0.000 1.903 126 A HA -0.024 4.296 4.320 0.001 0.000 0.213 126 A C 2.362 180.055 177.584 0.182 0.000 1.185 126 A CA 0.791 53.017 52.037 0.315 0.000 0.628 126 A CB -0.199 18.985 19.000 0.306 0.000 0.830 126 A HN 0.347 nan 8.150 nan 0.000 0.446 127 R N -0.647 119.912 120.500 0.099 0.000 2.112 127 R HA 0.094 4.435 4.340 0.001 0.000 0.216 127 R C 1.930 178.220 176.300 -0.016 0.000 1.080 127 R CA 1.398 57.521 56.100 0.038 0.000 0.996 127 R CB -0.679 29.628 30.300 0.012 0.000 0.902 127 R HN 0.428 nan 8.270 nan 0.000 0.449 128 V N -0.822 119.018 119.914 -0.124 0.000 2.581 128 V HA 0.277 4.397 4.120 0.001 0.000 0.240 128 V C 1.270 177.194 176.094 -0.282 0.000 1.054 128 V CA 1.135 63.275 62.300 -0.267 0.000 1.076 128 V CB -0.146 31.294 31.823 -0.638 0.000 0.748 128 V HN 0.587 nan 8.190 nan 0.000 0.474 129 G N -0.202 108.362 108.800 -0.394 0.000 2.342 129 G HA2 -0.041 3.920 3.960 0.001 0.000 0.220 129 G HA3 -0.041 3.920 3.960 0.001 0.000 0.220 129 G C -3.078 171.429 174.900 -0.655 0.000 1.243 129 G CA -0.738 43.782 45.100 -0.967 0.000 1.083 129 G HN 0.167 nan 8.290 nan 0.000 0.500 130 P HA 0.312 nan 4.420 nan 0.000 0.257 130 P C -0.158 177.085 177.300 -0.096 0.000 1.162 130 P CA 0.200 63.162 63.100 -0.231 0.000 0.762 130 P CB 0.643 32.272 31.700 -0.118 0.000 0.753 131 V N 4.038 123.937 119.914 -0.025 0.000 2.604 131 V HA 0.237 4.358 4.120 0.001 0.000 0.305 131 V C 0.379 176.507 176.094 0.057 0.000 1.043 131 V CA -0.499 61.831 62.300 0.049 0.000 0.888 131 V CB 2.113 33.965 31.823 0.048 0.000 0.995 131 V HN 0.367 nan 8.190 nan 0.000 0.429 132 S N 3.173 118.946 115.700 0.121 0.000 2.531 132 S HA 0.553 5.023 4.470 0.001 0.000 0.279 132 S C -0.144 174.479 174.600 0.038 0.000 1.305 132 S CA -0.324 57.938 58.200 0.104 0.000 1.058 132 S CB 0.879 64.218 63.200 0.232 0.000 0.899 132 S HN 0.881 nan 8.310 nan 0.000 0.493 133 V N 0.145 120.047 119.914 -0.021 0.000 3.181 133 V HA 1.048 5.168 4.120 0.001 0.000 0.308 133 V C -0.511 175.542 176.094 -0.068 0.000 1.214 133 V CA -1.170 61.095 62.300 -0.058 0.000 1.053 133 V CB 1.484 33.235 31.823 -0.120 0.000 1.069 133 V HN 0.897 nan 8.190 nan 0.000 0.441 134 A N 1.698 124.482 122.820 -0.060 0.000 2.386 134 A HA 1.060 5.380 4.320 0.001 0.000 0.308 134 A C -0.594 176.959 177.584 -0.051 0.000 1.128 134 A CA -0.416 51.586 52.037 -0.058 0.000 0.789 134 A CB 1.630 20.622 19.000 -0.014 0.000 1.325 134 A HN 2.115 nan 8.150 nan 0.000 0.437 135 I N -2.583 117.958 120.570 -0.048 0.000 3.176 135 I HA 0.529 4.699 4.170 0.001 0.000 0.311 135 I C -1.692 174.391 176.117 -0.057 0.000 1.373 135 I CA -0.938 60.340 61.300 -0.036 0.000 0.938 135 I CB 2.000 39.984 38.000 -0.027 0.000 1.322 135 I HN 0.481 nan 8.210 nan 0.000 0.499 136 D N 1.968 122.337 120.400 -0.052 0.000 2.274 136 D HA 0.676 5.316 4.640 0.001 0.000 0.239 136 D C -0.014 176.151 176.300 -0.224 0.000 1.104 136 D CA -0.229 53.726 54.000 -0.074 0.000 0.840 136 D CB 1.908 42.703 40.800 -0.009 0.000 1.100 136 D HN 0.802 nan 8.370 nan 0.000 0.477 137 A N 2.783 125.406 122.820 -0.329 0.000 2.610 137 A HA 0.174 4.494 4.320 0.001 0.000 0.291 137 A C 1.416 178.815 177.584 -0.308 0.000 1.116 137 A CA 0.084 51.685 52.037 -0.727 0.000 0.963 137 A CB -0.105 18.236 19.000 -1.098 0.000 1.220 137 A HN 0.464 nan 8.150 nan 0.000 0.530 138 S N -0.230 115.400 115.700 -0.117 0.000 2.436 138 S HA 0.117 4.588 4.470 0.001 0.000 0.228 138 S C 0.758 175.380 174.600 0.037 0.000 1.014 138 S CA 0.035 58.218 58.200 -0.028 0.000 0.950 138 S CB -0.386 62.806 63.200 -0.014 0.000 0.784 138 S HN 0.318 nan 8.310 nan 0.000 0.504 139 L N 3.825 125.103 121.223 0.093 0.000 2.578 139 L HA 0.038 4.379 4.340 0.001 0.000 0.279 139 L C 1.635 178.627 176.870 0.204 0.000 1.227 139 L CA 0.826 55.771 54.840 0.176 0.000 0.900 139 L CB -0.136 42.094 42.059 0.284 0.000 1.144 139 L HN 0.440 nan 8.230 nan 0.000 0.496 140 T N -1.141 113.503 114.554 0.151 0.000 2.929 140 T HA -0.144 4.206 4.350 0.001 0.000 0.271 140 T C 1.794 176.596 174.700 0.170 0.000 1.085 140 T CA 1.177 63.332 62.100 0.091 0.000 1.125 140 T CB -0.155 68.788 68.868 0.127 0.000 0.874 140 T HN 0.728 nan 8.240 nan 0.000 0.494 141 S N 1.395 117.279 115.700 0.307 0.000 2.383 141 S HA -0.050 4.420 4.470 0.001 0.000 0.227 141 S C 1.667 176.491 174.600 0.373 0.000 1.026 141 S CA 0.380 58.819 58.200 0.398 0.000 0.981 141 S CB -0.959 62.523 63.200 0.470 0.000 0.818 141 S HN 0.414 nan 8.310 nan 0.000 0.472 142 F N 2.928 122.985 119.950 0.178 0.000 2.095 142 F HA -0.121 4.406 4.527 0.001 0.000 0.298 142 F C 2.648 178.630 175.800 0.303 0.000 1.104 142 F CA 1.816 59.811 58.000 -0.008 0.000 1.232 142 F CB -0.479 38.509 39.000 -0.021 0.000 0.987 142 F HN 0.220 nan 8.300 nan 0.000 0.475 143 Q N -1.398 118.699 119.800 0.495 0.000 2.123 143 Q HA -0.139 4.201 4.340 0.001 0.000 0.199 143 Q C 1.692 177.756 176.000 0.106 0.000 0.966 143 Q CA 1.324 57.410 55.803 0.471 0.000 0.845 143 Q CB -0.349 28.356 28.738 -0.054 0.000 0.907 143 Q HN 0.388 nan 8.270 nan 0.000 0.439 144 F N -0.696 119.362 119.950 0.179 0.000 2.765 144 F HA 0.100 4.627 4.527 0.000 0.000 0.302 144 F C 0.604 176.347 175.800 -0.095 0.000 1.111 144 F CA -1.262 56.752 58.000 0.023 0.000 1.359 144 F CB -0.715 38.313 39.000 0.047 0.000 1.097 144 F HN 0.029 nan 8.300 nan 0.000 0.577 145 Y N 0.296 120.518 120.300 -0.130 0.000 2.903 145 Y HA -0.008 4.543 4.550 0.000 0.000 0.338 145 Y C 1.241 176.927 175.900 -0.357 0.000 1.265 145 Y CA 0.465 58.408 58.100 -0.262 0.000 1.532 145 Y CB 0.695 38.840 38.460 -0.524 0.000 1.293 145 Y HN -0.000 nan 8.280 nan 0.000 0.609 146 S N 2.897 117.933 115.700 -1.107 0.000 2.918 146 S HA 0.324 4.794 4.470 0.001 0.000 0.264 146 S C -0.822 173.245 174.600 -0.888 0.000 1.078 146 S CA -0.226 57.487 58.200 -0.812 0.000 0.918 146 S CB 0.377 63.346 63.200 -0.386 0.000 0.882 146 S HN 0.612 nan 8.310 nan 0.000 0.466 147 K N -0.092 119.732 120.400 -0.960 0.000 2.572 147 K HA 0.543 4.863 4.320 0.001 0.000 0.263 147 K C -0.561 175.885 176.600 -0.257 0.000 0.932 147 K CA 0.012 56.014 56.287 -0.475 0.000 0.838 147 K CB 2.140 34.495 32.500 -0.241 0.000 1.366 147 K HN 0.362 nan 8.250 nan 0.000 0.425 148 G N -0.059 108.736 108.800 -0.008 0.000 2.483 148 G HA2 -0.126 3.834 3.960 0.001 0.000 0.521 148 G HA3 -0.126 3.834 3.960 0.001 0.000 0.521 148 G C -1.450 173.592 174.900 0.237 0.000 1.278 148 G CA -0.908 44.251 45.100 0.097 0.000 0.965 148 G HN 0.356 nan 8.290 nan 0.000 0.504 149 V N 1.279 121.313 119.914 0.199 0.000 2.353 149 V HA 0.383 4.503 4.120 0.001 0.000 0.264 149 V C 0.366 176.641 176.094 0.303 0.000 1.049 149 V CA -0.313 62.121 62.300 0.224 0.000 0.896 149 V CB 0.561 32.497 31.823 0.188 0.000 1.025 149 V HN 0.806 nan 8.190 nan 0.000 0.475 150 Y N 6.297 126.732 120.300 0.226 0.000 2.544 150 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 150 Y C -0.672 175.409 175.900 0.302 0.000 1.136 150 Y CA 0.011 58.248 58.100 0.229 0.000 1.417 150 Y CB 0.152 38.640 38.460 0.047 0.000 1.229 150 Y HN 0.619 nan 8.280 nan 0.000 0.532 151 Y N 5.934 125.859 120.300 -0.625 0.000 2.390 151 Y HA 0.323 4.874 4.550 0.001 0.000 0.324 151 Y C -1.855 173.737 175.900 -0.515 0.000 1.151 151 Y CA -1.227 56.589 58.100 -0.474 0.000 1.053 151 Y CB 1.148 39.526 38.460 -0.137 0.000 1.277 151 Y HN 0.724 nan 8.280 nan 0.000 0.432 152 D N 4.325 124.130 120.400 -0.992 0.000 2.934 152 D HA 0.168 4.808 4.640 0.001 0.000 0.230 152 D C 0.104 176.049 176.300 -0.591 0.000 1.204 152 D CA -0.319 53.346 54.000 -0.557 0.000 0.873 152 D CB 1.824 42.446 40.800 -0.295 0.000 1.645 152 D HN 0.873 nan 8.370 nan 0.000 0.502 153 E N 0.662 120.657 120.200 -0.342 0.000 2.418 153 E HA -0.010 4.340 4.350 0.001 0.000 0.197 153 E C 0.660 177.193 176.600 -0.111 0.000 1.026 153 E CA 0.385 56.656 56.400 -0.215 0.000 0.862 153 E CB 0.134 29.800 29.700 -0.058 0.000 0.799 153 E HN 0.061 nan 8.360 nan 0.000 0.518 154 S N 0.192 115.844 115.700 -0.080 0.000 2.575 154 S HA 0.077 4.547 4.470 0.001 0.000 0.215 154 S C 0.316 174.912 174.600 -0.007 0.000 0.966 154 S CA -0.436 57.752 58.200 -0.020 0.000 0.911 154 S CB 0.111 63.318 63.200 0.011 0.000 0.780 154 S HN 0.342 nan 8.310 nan 0.000 0.514 155 c N 4.047 122.627 118.600 -0.033 0.000 2.540 155 c HA 0.275 4.845 4.570 0.001 0.000 0.377 155 c C 0.588 174.685 174.090 0.012 0.000 1.274 155 c CA -0.940 55.397 56.329 0.014 0.000 1.718 155 c CB -1.380 41.153 42.510 0.038 0.000 2.391 155 c HN 0.367 nan 8.230 nan 0.000 0.565 156 N N 2.702 121.415 118.700 0.022 0.000 2.411 156 N HA 0.096 4.836 4.740 0.001 0.000 0.259 156 N C 0.967 176.492 175.510 0.025 0.000 1.103 156 N CA 0.221 53.284 53.050 0.020 0.000 0.954 156 N CB 1.255 39.752 38.487 0.017 0.000 1.085 156 N HN 0.702 nan 8.380 nan 0.000 0.485 157 S N 1.807 117.525 115.700 0.030 0.000 2.474 157 S HA -0.053 4.417 4.470 0.001 0.000 0.235 157 S C 0.629 175.242 174.600 0.021 0.000 0.997 157 S CA 0.686 58.906 58.200 0.032 0.000 0.949 157 S CB 0.231 63.454 63.200 0.038 0.000 0.766 157 S HN 0.620 nan 8.310 nan 0.000 0.517 158 D N 0.942 121.353 120.400 0.018 0.000 2.349 158 D HA 0.093 4.733 4.640 0.001 0.000 0.214 158 D C 0.115 176.422 176.300 0.012 0.000 1.063 158 D CA 0.183 54.191 54.000 0.013 0.000 0.847 158 D CB 0.005 40.812 40.800 0.011 0.000 0.933 158 D HN 0.226 nan 8.370 nan 0.000 0.513 159 N N 1.154 119.861 118.700 0.012 0.000 2.904 159 N HA 0.152 4.893 4.740 0.001 0.000 0.257 159 N C -1.079 174.436 175.510 0.008 0.000 1.363 159 N CA -0.233 52.823 53.050 0.010 0.000 0.856 159 N CB 0.159 38.651 38.487 0.008 0.000 1.166 159 N HN -0.105 nan 8.380 nan 0.000 0.499 160 L N 2.195 123.426 121.223 0.013 0.000 2.315 160 L HA 0.318 4.658 4.340 0.001 0.000 0.283 160 L C 0.724 177.604 176.870 0.018 0.000 1.089 160 L CA -0.351 54.496 54.840 0.012 0.000 0.833 160 L CB 0.534 42.607 42.059 0.023 0.000 1.170 160 L HN 0.571 nan 8.230 nan 0.000 0.442 161 N N -0.195 118.511 118.700 0.010 0.000 2.118 161 N HA 0.071 4.811 4.740 0.001 0.000 0.226 161 N C -0.159 175.400 175.510 0.081 0.000 1.305 161 N CA -0.459 52.606 53.050 0.026 0.000 0.890 161 N CB 0.402 38.894 38.487 0.009 0.000 1.118 161 N HN 0.572 nan 8.380 nan 0.000 0.511 162 H N 0.270 119.292 119.070 -0.081 0.000 2.771 162 H HA 0.775 5.331 4.556 0.001 0.000 0.361 162 H C -1.511 173.761 175.328 -0.094 0.000 1.108 162 H CA -0.924 55.068 56.048 -0.094 0.000 1.201 162 H CB 1.756 31.400 29.762 -0.196 0.000 1.681 162 H HN 0.235 nan 8.280 nan 0.000 0.534 163 A N 3.927 126.403 122.820 -0.573 0.000 2.312 163 A HA 0.730 5.050 4.320 0.001 0.000 0.326 163 A C -0.875 176.334 177.584 -0.626 0.000 1.172 163 A CA -0.368 51.423 52.037 -0.409 0.000 0.821 163 A CB 0.988 19.872 19.000 -0.192 0.000 1.166 163 A HN 0.536 nan 8.150 nan 0.000 0.493 164 V N 1.539 121.253 119.914 -0.334 0.000 3.181 164 V HA 0.688 4.808 4.120 0.001 0.000 0.307 164 V C -1.684 174.327 176.094 -0.138 0.000 1.310 164 V CA -0.630 61.507 62.300 -0.272 0.000 1.067 164 V CB 2.315 34.009 31.823 -0.215 0.000 1.081 164 V HN 0.980 nan 8.190 nan 0.000 0.453 165 L N 2.164 123.327 121.223 -0.100 0.000 2.349 165 L HA 0.905 5.246 4.340 0.001 0.000 0.278 165 L C -0.114 176.769 176.870 0.022 0.000 0.996 165 L CA -0.011 54.810 54.840 -0.032 0.000 0.825 165 L CB 1.409 43.456 42.059 -0.021 0.000 1.243 165 L HN 0.792 nan 8.230 nan 0.000 0.412 166 A N 4.297 127.137 122.820 0.033 0.000 2.276 166 A HA 0.561 4.882 4.320 0.001 0.000 0.300 166 A C 0.302 177.966 177.584 0.134 0.000 1.235 166 A CA 0.015 52.114 52.037 0.103 0.000 0.867 166 A CB 0.669 19.676 19.000 0.012 0.000 1.137 166 A HN 1.188 nan 8.150 nan 0.000 0.527 167 V N 0.497 120.543 119.914 0.221 0.000 2.991 167 V HA 0.700 4.820 4.120 0.001 0.000 0.355 167 V C 0.365 176.648 176.094 0.314 0.000 1.384 167 V CA 0.416 62.842 62.300 0.211 0.000 1.171 167 V CB -0.740 31.236 31.823 0.254 0.000 1.190 167 V HN 1.989 nan 8.190 nan 0.000 0.540 168 G N 0.239 109.267 108.800 0.379 0.000 2.369 168 G HA2 0.458 4.419 3.960 0.001 0.000 0.293 168 G HA3 0.458 4.419 3.960 0.001 0.000 0.293 168 G C -1.424 173.725 174.900 0.415 0.000 1.301 168 G CA 0.031 45.319 45.100 0.313 0.000 0.913 168 G HN 1.618 nan 8.290 nan 0.000 0.540 169 Y N -2.547 117.843 120.300 0.151 0.000 2.702 169 Y HA 0.862 5.413 4.550 0.001 0.000 0.336 169 Y C 0.244 176.054 175.900 -0.149 0.000 1.203 169 Y CA -0.315 57.764 58.100 -0.035 0.000 1.072 169 Y CB 1.000 39.247 38.460 -0.355 0.000 1.327 169 Y HN 2.193 nan 8.280 nan 0.000 0.456 170 G N 0.373 109.043 108.800 -0.216 0.000 2.348 170 G HA2 0.468 4.428 3.960 0.001 0.000 0.296 170 G HA3 0.468 4.428 3.960 0.001 0.000 0.296 170 G C -2.452 172.066 174.900 -0.637 0.000 1.258 170 G CA -0.386 44.492 45.100 -0.371 0.000 0.868 170 G HN 1.210 nan 8.290 nan 0.000 0.488 171 I N 0.164 120.455 120.570 -0.466 0.000 2.548 171 I HA 0.582 4.753 4.170 0.001 0.000 0.287 171 I C -0.928 175.110 176.117 -0.132 0.000 1.103 171 I CA -0.627 60.479 61.300 -0.324 0.000 1.049 171 I CB 2.093 39.992 38.000 -0.169 0.000 1.232 171 I HN 0.523 nan 8.210 nan 0.000 0.429 172 Q N 6.788 126.597 119.800 0.016 0.000 2.462 172 Q HA 0.321 4.661 4.340 0.001 0.000 0.247 172 Q C -0.750 175.286 176.000 0.059 0.000 1.044 172 Q CA -0.564 55.302 55.803 0.104 0.000 0.803 172 Q CB 0.598 29.474 28.738 0.230 0.000 1.190 172 Q HN 0.589 nan 8.270 nan 0.000 0.507 173 K N 2.300 122.714 120.400 0.022 0.000 3.162 173 K HA -0.224 4.097 4.320 0.001 0.000 0.268 173 K C 0.423 177.024 176.600 0.002 0.000 1.062 173 K CA 0.971 57.264 56.287 0.010 0.000 0.769 173 K CB -1.967 30.543 32.500 0.017 0.000 1.274 173 K HN 1.056 nan 8.250 nan 0.000 0.478 174 G N -1.240 107.553 108.800 -0.011 0.000 2.195 174 G HA2 -0.310 3.650 3.960 0.001 0.000 0.246 174 G HA3 -0.310 3.650 3.960 0.001 0.000 0.246 174 G C -0.343 174.543 174.900 -0.023 0.000 0.984 174 G CA 0.019 45.106 45.100 -0.021 0.000 0.633 174 G HN 0.337 nan 8.290 nan 0.000 0.525 175 N N 1.560 120.258 118.700 -0.002 0.000 2.469 175 N HA 0.339 5.079 4.740 0.001 0.000 0.253 175 N C 0.252 175.766 175.510 0.006 0.000 0.970 175 N CA -0.257 52.800 53.050 0.011 0.000 0.940 175 N CB 1.289 39.808 38.487 0.053 0.000 1.128 175 N HN 0.405 nan 8.380 nan 0.000 0.503 176 K N 1.781 122.150 120.400 -0.052 0.000 2.286 176 K HA 0.123 4.444 4.320 0.001 0.000 0.256 176 K C 0.314 176.894 176.600 -0.033 0.000 0.999 176 K CA 0.081 56.288 56.287 -0.133 0.000 0.908 176 K CB 0.464 32.876 32.500 -0.147 0.000 0.981 176 K HN 0.729 nan 8.250 nan 0.000 0.500 177 H N -1.886 117.108 119.070 -0.127 0.000 3.043 177 H HA 0.191 4.747 4.556 0.001 0.000 0.317 177 H C -1.758 173.478 175.328 -0.153 0.000 1.321 177 H CA -1.090 54.911 56.048 -0.079 0.000 1.243 177 H CB 0.215 30.008 29.762 0.052 0.000 1.924 177 H HN 0.573 nan 8.280 nan 0.000 0.527 178 W N 2.019 123.543 121.300 0.373 0.000 2.438 178 W HA 0.559 5.220 4.660 0.001 0.000 0.324 178 W C -0.008 176.677 176.519 0.278 0.000 1.119 178 W CA -0.855 56.675 57.345 0.308 0.000 1.221 178 W CB 1.388 30.975 29.460 0.212 0.000 1.253 178 W HN 0.338 nan 8.180 nan 0.000 0.555 179 I N 5.439 126.327 120.570 0.530 0.000 2.312 179 I HA 0.227 4.397 4.170 0.001 0.000 0.290 179 I C -0.316 176.012 176.117 0.352 0.000 1.008 179 I CA -0.643 60.868 61.300 0.351 0.000 1.226 179 I CB 0.276 38.452 38.000 0.292 0.000 1.371 179 I HN 0.089 nan 8.210 nan 0.000 0.468 180 I N 6.440 127.185 120.570 0.292 0.000 2.441 180 I HA 0.356 4.526 4.170 0.001 0.000 0.295 180 I C -0.028 176.168 176.117 0.131 0.000 0.994 180 I CA -0.770 60.649 61.300 0.199 0.000 1.144 180 I CB 1.781 39.851 38.000 0.118 0.000 1.314 180 I HN 0.552 nan 8.210 nan 0.000 0.445 181 K N 4.497 124.876 120.400 -0.035 0.000 2.185 181 K HA 0.361 4.682 4.320 0.001 0.000 0.269 181 K C -0.640 175.757 176.600 -0.339 0.000 0.987 181 K CA -0.449 55.608 56.287 -0.384 0.000 0.865 181 K CB 1.221 33.540 32.500 -0.303 0.000 1.090 181 K HN 0.505 nan 8.250 nan 0.000 0.450 182 N N 0.342 118.785 118.700 -0.429 0.000 2.432 182 N HA 0.227 4.968 4.740 0.001 0.000 0.292 182 N C -0.773 174.472 175.510 -0.441 0.000 1.193 182 N CA -0.552 52.203 53.050 -0.492 0.000 0.878 182 N CB 1.810 39.817 38.487 -0.799 0.000 1.252 182 N HN 0.545 nan 8.380 nan 0.000 0.520 183 S N -0.137 115.277 115.700 -0.477 0.000 2.526 183 S HA 0.252 4.722 4.470 0.001 0.000 0.245 183 S C -0.278 174.196 174.600 -0.210 0.000 1.103 183 S CA -0.598 57.337 58.200 -0.442 0.000 1.095 183 S CB -0.418 62.423 63.200 -0.598 0.000 0.826 183 S HN 0.536 nan 8.310 nan 0.000 0.468 184 W N 1.988 123.053 121.300 -0.392 0.000 2.771 184 W HA 0.607 5.268 4.660 0.001 0.000 0.412 184 W C 1.011 177.431 176.519 -0.165 0.000 0.965 184 W CA -0.492 56.644 57.345 -0.348 0.000 2.045 184 W CB -0.317 28.789 29.460 -0.589 0.000 1.176 184 W HN 0.667 nan 8.180 nan 0.000 0.634 185 G N 0.756 109.595 108.800 0.067 0.000 2.619 185 G HA2 -0.207 3.753 3.960 0.001 0.000 0.686 185 G HA3 -0.207 3.753 3.960 0.001 0.000 0.686 185 G C 0.363 175.354 174.900 0.153 0.000 1.256 185 G CA -0.477 44.681 45.100 0.097 0.000 0.826 185 G HN 0.196 nan 8.290 nan 0.000 0.619 186 E N -0.219 120.062 120.200 0.135 0.000 2.447 186 E HA 0.052 4.402 4.350 0.001 0.000 0.195 186 E C 1.677 178.390 176.600 0.188 0.000 1.028 186 E CA 0.617 57.113 56.400 0.160 0.000 0.876 186 E CB 0.169 29.942 29.700 0.122 0.000 0.885 186 E HN 0.544 nan 8.360 nan 0.000 0.500 187 N N 0.241 119.054 118.700 0.188 0.000 2.449 187 N HA 0.002 4.743 4.740 0.001 0.000 0.191 187 N C -0.505 175.154 175.510 0.248 0.000 1.161 187 N CA -0.054 53.099 53.050 0.172 0.000 0.863 187 N CB 0.174 38.742 38.487 0.136 0.000 0.980 187 N HN 0.178 nan 8.380 nan 0.000 0.458 188 W N 0.995 122.365 121.300 0.116 0.000 2.627 188 W HA 0.505 5.165 4.660 0.000 0.000 0.339 188 W C 0.912 177.521 176.519 0.151 0.000 1.058 188 W CA 0.049 57.490 57.345 0.161 0.000 1.223 188 W CB 0.723 30.329 29.460 0.244 0.000 1.389 188 W HN 0.090 nan 8.180 nan 0.000 0.541 189 G N 3.415 111.765 108.800 -0.750 0.000 2.581 189 G HA2 -0.402 3.559 3.960 0.001 0.000 0.291 189 G HA3 -0.402 3.559 3.960 0.001 0.000 0.291 189 G C -0.259 174.575 174.900 -0.110 0.000 1.277 189 G CA 0.460 45.157 45.100 -0.671 0.000 0.959 189 G HN 0.867 nan 8.290 nan 0.000 0.554 190 N N 1.405 120.162 118.700 0.095 0.000 2.521 190 N HA 0.386 5.126 4.740 0.001 0.000 0.236 190 N C 0.103 175.739 175.510 0.210 0.000 1.067 190 N CA -0.078 53.041 53.050 0.116 0.000 0.939 190 N CB -0.034 38.541 38.487 0.147 0.000 1.201 190 N HN 0.607 nan 8.380 nan 0.000 0.511 191 K N 2.420 122.925 120.400 0.175 0.000 3.311 191 K HA -0.199 4.121 4.320 0.001 0.000 0.270 191 K C 0.911 177.707 176.600 0.327 0.000 0.927 191 K CA 0.970 57.389 56.287 0.220 0.000 0.706 191 K CB -1.697 30.911 32.500 0.181 0.000 1.418 191 K HN 0.868 nan 8.250 nan 0.000 0.459 192 G N -2.099 106.889 108.800 0.313 0.000 2.162 192 G HA2 -0.364 3.597 3.960 0.001 0.000 0.260 192 G HA3 -0.364 3.597 3.960 0.001 0.000 0.260 192 G C -0.222 174.735 174.900 0.096 0.000 0.976 192 G CA 0.623 45.852 45.100 0.215 0.000 0.655 192 G HN 0.382 nan 8.290 nan 0.000 0.533 193 Y N -1.063 119.387 120.300 0.250 0.000 2.630 193 Y HA 0.820 5.371 4.550 0.001 0.000 0.337 193 Y C 0.307 176.299 175.900 0.153 0.000 1.051 193 Y CA -1.078 57.130 58.100 0.181 0.000 1.121 193 Y CB 1.913 40.437 38.460 0.107 0.000 1.299 193 Y HN 0.230 nan 8.280 nan 0.000 0.498 194 I N 1.830 122.503 120.570 0.172 0.000 2.692 194 I HA 0.374 4.544 4.170 0.001 0.000 0.293 194 I C -1.886 174.148 176.117 -0.139 0.000 1.200 194 I CA -0.754 60.386 61.300 -0.267 0.000 1.036 194 I CB 1.473 39.074 38.000 -0.665 0.000 1.258 194 I HN 0.475 nan 8.210 nan 0.000 0.421 195 L N 7.772 128.906 121.223 -0.148 0.000 2.268 195 L HA 0.446 4.786 4.340 0.001 0.000 0.289 195 L C -0.355 176.542 176.870 0.045 0.000 1.064 195 L CA -0.119 54.668 54.840 -0.088 0.000 0.824 195 L CB 0.985 42.907 42.059 -0.228 0.000 1.202 195 L HN 0.531 nan 8.230 nan 0.000 0.433 196 M N 2.814 122.526 119.600 0.187 0.000 2.300 196 M HA 0.449 4.929 4.480 0.001 0.000 0.348 196 M C 0.440 176.980 176.300 0.399 0.000 1.151 196 M CA -0.524 54.976 55.300 0.334 0.000 1.046 196 M CB 1.833 34.653 32.600 0.367 0.000 1.647 196 M HN 0.636 nan 8.290 nan 0.000 0.451 197 A N 3.351 126.406 122.820 0.393 0.000 2.587 197 A HA 0.157 4.477 4.320 0.001 0.000 0.235 197 A C -0.026 177.756 177.584 0.330 0.000 1.044 197 A CA 0.496 52.726 52.037 0.322 0.000 0.754 197 A CB 0.072 19.289 19.000 0.361 0.000 0.968 197 A HN 0.916 nan 8.150 nan 0.000 0.509 198 R N 2.056 122.649 120.500 0.155 0.000 2.803 198 R HA 0.453 4.793 4.340 0.001 0.000 0.276 198 R C 0.302 176.629 176.300 0.044 0.000 0.978 198 R CA -0.324 55.822 56.100 0.078 0.000 0.939 198 R CB 0.634 30.702 30.300 -0.387 0.000 1.179 198 R HN 0.839 nan 8.270 nan 0.000 0.472 199 N N 0.805 119.564 118.700 0.099 0.000 2.961 199 N HA -0.184 4.557 4.740 0.001 0.000 0.223 199 N C -1.033 174.514 175.510 0.063 0.000 0.866 199 N CA 1.700 54.785 53.050 0.058 0.000 1.030 199 N CB -0.752 37.726 38.487 -0.016 0.000 1.037 199 N HN 0.674 nan 8.380 nan 0.000 0.608 200 K N 2.115 122.562 120.400 0.079 0.000 2.715 200 K HA 0.162 4.482 4.320 0.001 0.000 0.248 200 K C -0.307 176.390 176.600 0.160 0.000 1.276 200 K CA -0.070 56.253 56.287 0.060 0.000 1.209 200 K CB -0.867 31.591 32.500 -0.069 0.000 1.509 200 K HN 0.274 nan 8.250 nan 0.000 0.261 201 N N 2.497 121.272 118.700 0.125 0.000 2.641 201 N HA -0.216 4.525 4.740 0.001 0.000 0.267 201 N C -0.879 174.720 175.510 0.148 0.000 1.087 201 N CA -0.040 53.085 53.050 0.125 0.000 0.731 201 N CB -0.812 37.743 38.487 0.114 0.000 0.886 201 N HN 0.556 nan 8.380 nan 0.000 0.547 202 N N -0.939 117.853 118.700 0.153 0.000 2.686 202 N HA -0.222 4.518 4.740 0.001 0.000 0.261 202 N C 0.003 175.611 175.510 0.163 0.000 1.001 202 N CA 0.986 54.123 53.050 0.145 0.000 0.764 202 N CB -0.651 37.893 38.487 0.095 0.000 0.898 202 N HN 0.671 nan 8.380 nan 0.000 0.544 203 A N 0.481 123.441 122.820 0.232 0.000 2.580 203 A HA 0.239 4.559 4.320 0.001 0.000 0.244 203 A C 1.857 179.550 177.584 0.181 0.000 1.045 203 A CA 0.558 52.743 52.037 0.248 0.000 0.761 203 A CB -0.375 18.844 19.000 0.366 0.000 0.962 203 A HN 1.222 nan 8.150 nan 0.000 0.512 204 c N 0.466 119.141 118.600 0.124 0.000 5.392 204 c HA -0.226 4.345 4.570 0.001 0.000 0.304 204 c C 1.798 175.933 174.090 0.074 0.000 2.150 204 c CA 1.112 57.507 56.329 0.109 0.000 1.997 204 c CB -1.950 40.665 42.510 0.175 0.000 2.789 204 c HN 2.899 nan 8.230 nan 0.000 0.461 205 G N -0.844 108.001 108.800 0.075 0.000 2.141 205 G HA2 -0.262 3.698 3.960 0.001 0.000 0.195 205 G HA3 -0.262 3.698 3.960 0.001 0.000 0.195 205 G C 0.364 175.272 174.900 0.014 0.000 1.012 205 G CA 0.402 45.527 45.100 0.041 0.000 0.696 205 G HN 0.963 nan 8.290 nan 0.000 0.508 206 I N -0.152 120.428 120.570 0.016 0.000 2.423 206 I HA 0.108 4.279 4.170 0.001 0.000 0.254 206 I C 2.243 178.276 176.117 -0.141 0.000 1.151 206 I CA 2.130 63.388 61.300 -0.070 0.000 1.421 206 I CB 0.082 38.023 38.000 -0.099 0.000 1.079 206 I HN 0.456 nan 8.210 nan 0.000 0.431 207 A N -0.361 122.410 122.820 -0.081 0.000 2.465 207 A HA 0.168 4.488 4.320 0.001 0.000 0.255 207 A C 1.389 178.950 177.584 -0.039 0.000 1.274 207 A CA -0.223 51.763 52.037 -0.085 0.000 0.920 207 A CB -0.354 18.620 19.000 -0.042 0.000 1.033 207 A HN 0.355 nan 8.150 nan 0.000 0.516 208 N N -0.375 118.309 118.700 -0.028 0.000 2.290 208 N HA 0.036 4.776 4.740 0.001 0.000 0.179 208 N C -0.036 175.459 175.510 -0.025 0.000 1.016 208 N CA 0.912 53.952 53.050 -0.017 0.000 0.871 208 N CB 0.087 38.570 38.487 -0.007 0.000 0.987 208 N HN 0.375 nan 8.380 nan 0.000 0.431 209 L N 0.697 121.904 121.223 -0.028 0.000 2.529 209 L HA 0.549 4.889 4.340 0.001 0.000 0.246 209 L C -1.036 175.824 176.870 -0.016 0.000 1.394 209 L CA -0.476 54.350 54.840 -0.023 0.000 0.906 209 L CB 0.405 42.459 42.059 -0.009 0.000 1.170 209 L HN -0.093 nan 8.230 nan 0.000 0.501 210 A N 1.241 124.049 122.820 -0.021 0.000 2.350 210 A HA 0.967 5.287 4.320 0.001 0.000 0.324 210 A C -0.328 177.261 177.584 0.009 0.000 1.118 210 A CA 0.124 52.156 52.037 -0.008 0.000 0.783 210 A CB 1.438 20.415 19.000 -0.038 0.000 1.236 210 A HN 0.569 nan 8.150 nan 0.000 0.457 211 S N -0.059 115.672 115.700 0.052 0.000 2.643 211 S HA 0.900 5.371 4.470 0.001 0.000 0.270 211 S C -0.924 173.710 174.600 0.056 0.000 1.166 211 S CA -0.592 57.595 58.200 -0.021 0.000 0.815 211 S CB 1.138 64.327 63.200 -0.018 0.000 1.139 211 S HN 1.865 nan 8.310 nan 0.000 0.472 212 F N -1.832 118.010 119.950 -0.180 0.000 2.641 212 F HA 0.881 5.408 4.527 0.001 0.000 0.308 212 F C -3.298 172.169 175.800 -0.555 0.000 1.105 212 F CA -2.090 55.713 58.000 -0.327 0.000 0.964 212 F CB 1.130 40.039 39.000 -0.150 0.000 1.294 212 F HN 0.526 nan 8.300 nan 0.000 0.442 213 P HA 0.307 nan 4.420 nan 0.000 0.279 213 P C -1.541 175.786 177.300 0.044 0.000 1.252 213 P CA -0.423 62.467 63.100 -0.351 0.000 0.811 213 P CB 2.012 33.570 31.700 -0.236 0.000 1.035 214 K N 1.757 122.175 120.400 0.030 0.000 2.164 214 K HA 0.521 4.842 4.320 0.001 0.000 0.258 214 K C 0.333 176.965 176.600 0.053 0.000 0.951 214 K CA -0.744 55.589 56.287 0.077 0.000 0.844 214 K CB 1.214 33.736 32.500 0.035 0.000 1.099 214 K HN 0.446 nan 8.250 nan 0.000 0.435 215 M N 0.000 119.633 119.600 0.054 0.000 2.572 215 M HA 0.000 4.480 4.480 0.001 0.000 0.227 215 M CA 0.000 55.327 55.300 0.046 0.000 0.988 215 M CB 0.000 32.629 32.600 0.048 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411