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 1mdw_1_A DATA FIRST_RESID 22 DATA SEQUENCE ERAIKYLNQD YETLRNECLE AGALFQDPSF PALPSSLGFK ELGPYSSKTR DATA SEQUENCE GIEWKRPTEI CADPQFIIGG ATRTDICQGA LGDSWLLAAI ASLTLNEEIL DATA SEQUENCE ARVVPLDQSF QENYAGIFHF QFWQYGEWVE VVVDDRLPTK DGELLFVHSA DATA SEQUENCE EGSEFWSALL EKAYAKINGC YEALSGXXXX EGFEDFTGGI AEWYELRKPP DATA SEQUENCE PNLFKIIQKA LEKGSLLGCS IDITSAADSE AVTYQKLVKG HAYSVTGAEE DATA SEQUENCE VESSGSLQKL IRIRNPWGQV EWTGKWNDNC PSWNTVDPEV RANLTERQED DATA SEQUENCE GEFWMSFSDF LRHYSRLEIC NLT 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.577 176.600 -0.038 0.000 1.382 22 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 22 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 23 R N 0.440 120.934 120.500 -0.011 0.000 2.575 23 R HA 0.810 5.353 4.340 0.339 0.000 0.293 23 R C -0.075 176.238 176.300 0.022 0.000 0.983 23 R CA -0.571 55.522 56.100 -0.013 0.000 0.887 23 R CB 2.344 32.643 30.300 -0.002 0.000 1.184 23 R HN 0.928 nan 8.270 nan 0.000 0.445 24 A N 3.773 126.603 122.820 0.015 0.000 2.445 24 A HA 0.257 4.780 4.320 0.339 0.000 0.242 24 A C 0.400 178.041 177.584 0.096 0.000 1.075 24 A CA -0.249 51.839 52.037 0.086 0.000 0.777 24 A CB 0.129 19.169 19.000 0.067 0.000 1.013 24 A HN 0.696 nan 8.150 nan 0.000 0.493 25 I N 1.764 122.414 120.570 0.133 0.000 2.533 25 I HA 0.046 4.419 4.170 0.339 0.000 0.284 25 I C 0.387 176.586 176.117 0.137 0.000 1.109 25 I CA 0.251 61.625 61.300 0.123 0.000 1.412 25 I CB 0.670 38.751 38.000 0.136 0.000 1.396 25 I HN 0.576 nan 8.210 nan 0.000 0.543 26 K N 6.614 127.083 120.400 0.114 0.000 2.316 26 K HA 0.118 4.642 4.320 0.339 0.000 0.289 26 K C -0.527 176.170 176.600 0.163 0.000 1.070 26 K CA -0.528 55.837 56.287 0.130 0.000 0.928 26 K CB 0.435 32.984 32.500 0.081 0.000 1.039 26 K HN 0.333 nan 8.250 nan 0.000 0.480 27 Y N 4.022 124.374 120.300 0.087 0.000 2.721 27 Y HA -0.128 4.635 4.550 0.355 0.000 0.329 27 Y C 0.919 176.868 175.900 0.082 0.000 1.211 27 Y CA 0.388 58.540 58.100 0.087 0.000 1.512 27 Y CB 0.055 38.579 38.460 0.108 0.000 1.249 27 Y HN 0.670 nan 8.280 nan 0.000 0.549 28 L N 4.663 125.608 121.223 -0.463 0.000 4.367 28 L HA -0.494 4.049 4.340 0.339 0.000 0.424 28 L C 1.012 177.816 176.870 -0.110 0.000 1.152 28 L CA 1.137 55.772 54.840 -0.343 0.000 0.974 28 L CB -1.675 40.146 42.059 -0.396 0.000 2.012 28 L HN 1.006 nan 8.230 nan 0.000 0.922 29 N N 0.096 118.769 118.700 -0.044 0.000 2.714 29 N HA -0.228 4.716 4.740 0.339 0.000 0.250 29 N C 0.242 175.757 175.510 0.008 0.000 1.117 29 N CA 0.786 53.834 53.050 -0.003 0.000 0.719 29 N CB -0.183 38.297 38.487 -0.012 0.000 1.081 29 N HN 0.642 nan 8.380 nan 0.000 0.557 30 Q N 1.078 120.897 119.800 0.032 0.000 2.314 30 Q HA 0.153 4.696 4.340 0.339 0.000 0.257 30 Q C -0.895 175.121 176.000 0.026 0.000 0.975 30 Q CA -0.265 55.562 55.803 0.040 0.000 0.933 30 Q CB 1.170 29.967 28.738 0.100 0.000 1.195 30 Q HN 0.208 nan 8.270 nan 0.000 0.426 31 D N 1.286 121.670 120.400 -0.027 0.000 2.317 31 D HA 0.010 4.853 4.640 0.339 0.000 0.234 31 D C 0.266 176.494 176.300 -0.119 0.000 1.112 31 D CA -0.231 53.741 54.000 -0.046 0.000 0.840 31 D CB 0.582 41.343 40.800 -0.064 0.000 1.078 31 D HN 0.516 nan 8.370 nan 0.000 0.486 32 Y N 3.743 123.900 120.300 -0.237 0.000 2.053 32 Y HA -0.267 4.494 4.550 0.352 0.000 0.277 32 Y C 1.954 177.617 175.900 -0.395 0.000 1.159 32 Y CA 2.263 60.129 58.100 -0.389 0.000 1.125 32 Y CB 0.058 38.146 38.460 -0.620 0.000 0.969 32 Y HN 0.614 nan 8.280 nan 0.000 0.492 33 E N -0.751 119.175 120.200 -0.456 0.000 2.070 33 E HA -0.236 4.318 4.350 0.339 0.000 0.197 33 E C 2.002 178.352 176.600 -0.417 0.000 1.004 33 E CA 2.233 58.347 56.400 -0.478 0.000 0.805 33 E CB -0.214 29.354 29.700 -0.221 0.000 0.744 33 E HN 0.574 nan 8.360 nan 0.000 0.451 34 T N 1.309 115.686 114.554 -0.295 0.000 2.674 34 T HA -0.139 4.415 4.350 0.339 0.000 0.265 34 T C 1.941 176.469 174.700 -0.286 0.000 1.039 34 T CA 1.267 63.225 62.100 -0.236 0.000 1.150 34 T CB -0.254 68.519 68.868 -0.159 0.000 0.864 34 T HN 0.140 nan 8.240 nan 0.000 0.427 35 L N 0.465 121.475 121.223 -0.355 0.000 2.046 35 L HA -0.090 4.454 4.340 0.339 0.000 0.208 35 L C 2.911 179.484 176.870 -0.494 0.000 1.077 35 L CA 1.354 55.942 54.840 -0.419 0.000 0.747 35 L CB -0.493 41.214 42.059 -0.587 0.000 0.896 35 L HN 0.167 nan 8.230 nan 0.000 0.432 36 R N 0.624 120.735 120.500 -0.649 0.000 2.073 36 R HA -0.179 4.364 4.340 0.339 0.000 0.234 36 R C 1.998 178.051 176.300 -0.412 0.000 1.134 36 R CA 2.118 57.838 56.100 -0.633 0.000 0.952 36 R CB -0.308 29.439 30.300 -0.921 0.000 0.850 36 R HN 0.501 nan 8.270 nan 0.000 0.433 37 N N -0.085 118.397 118.700 -0.362 0.000 2.120 37 N HA -0.169 4.774 4.740 0.339 0.000 0.188 37 N C 1.578 176.976 175.510 -0.187 0.000 1.024 37 N CA 1.375 54.278 53.050 -0.244 0.000 0.852 37 N CB -0.029 38.333 38.487 -0.209 0.000 1.003 37 N HN 0.404 nan 8.380 nan 0.000 0.424 38 E N 0.545 120.633 120.200 -0.186 0.000 2.058 38 E HA -0.179 4.375 4.350 0.339 0.000 0.194 38 E C 2.132 178.666 176.600 -0.110 0.000 0.997 38 E CA 1.046 57.369 56.400 -0.128 0.000 0.801 38 E CB -0.133 29.499 29.700 -0.112 0.000 0.746 38 E HN 0.454 nan 8.360 nan 0.000 0.450 39 C N 0.796 120.016 119.300 -0.135 0.000 2.446 39 C HA -0.089 4.574 4.460 0.339 0.000 0.277 39 C C 2.674 177.600 174.990 -0.106 0.000 1.275 39 C CA 0.303 59.261 59.018 -0.099 0.000 1.727 39 C CB -0.942 26.735 27.740 -0.105 0.000 2.010 39 C HN 0.377 nan 8.230 nan 0.000 0.486 40 L N 1.145 122.282 121.223 -0.143 0.000 1.989 40 L HA -0.175 4.368 4.340 0.339 0.000 0.211 40 L C 3.097 179.918 176.870 -0.081 0.000 1.071 40 L CA 2.367 57.136 54.840 -0.118 0.000 0.749 40 L CB -1.184 40.792 42.059 -0.138 0.000 0.890 40 L HN 0.511 nan 8.230 nan 0.000 0.431 41 E N 0.316 120.466 120.200 -0.083 0.000 2.085 41 E HA -0.192 4.362 4.350 0.339 0.000 0.194 41 E C 2.106 178.678 176.600 -0.047 0.000 0.994 41 E CA 1.523 57.886 56.400 -0.062 0.000 0.801 41 E CB -0.822 28.839 29.700 -0.065 0.000 0.743 41 E HN 0.600 nan 8.360 nan 0.000 0.453 42 A N -0.702 122.090 122.820 -0.047 0.000 2.235 42 A HA 0.452 4.975 4.320 0.339 0.000 0.208 42 A C 2.308 179.876 177.584 -0.025 0.000 1.172 42 A CA 1.205 53.222 52.037 -0.032 0.000 0.786 42 A CB -0.677 18.307 19.000 -0.027 0.000 0.804 42 A HN 1.603 nan 8.150 nan 0.000 0.479 43 G N -1.741 107.040 108.800 -0.031 0.000 2.249 43 G HA2 0.094 4.257 3.960 0.339 0.000 0.273 43 G HA3 0.094 4.257 3.960 0.339 0.000 0.273 43 G C 0.268 175.160 174.900 -0.014 0.000 1.036 43 G CA 0.676 45.763 45.100 -0.020 0.000 0.824 43 G HN 1.646 nan 8.290 nan 0.000 0.504 44 A N -0.990 121.816 122.820 -0.023 0.000 2.430 44 A HA 0.910 5.433 4.320 0.339 0.000 0.300 44 A C -0.108 177.462 177.584 -0.023 0.000 1.124 44 A CA -0.845 51.185 52.037 -0.011 0.000 0.766 44 A CB 1.273 20.272 19.000 -0.001 0.000 1.328 44 A HN 0.728 nan 8.150 nan 0.000 0.424 45 L N 1.032 122.253 121.223 -0.003 0.000 2.289 45 L HA 0.375 4.918 4.340 0.339 0.000 0.285 45 L C -0.300 176.613 176.870 0.070 0.000 1.049 45 L CA -0.556 54.281 54.840 -0.004 0.000 0.804 45 L CB 1.094 43.166 42.059 0.023 0.000 1.195 45 L HN 0.747 nan 8.230 nan 0.000 0.428 46 F N 3.231 123.125 119.950 -0.093 0.000 2.623 46 F HA 0.006 4.732 4.527 0.331 0.000 0.383 46 F C 0.156 175.961 175.800 0.009 0.000 1.077 46 F CA 0.043 58.014 58.000 -0.048 0.000 1.268 46 F CB 0.170 39.136 39.000 -0.057 0.000 1.053 46 F HN 0.441 nan 8.300 nan 0.000 0.571 47 Q N 4.873 124.368 119.800 -0.509 0.000 2.464 47 Q HA 0.103 4.646 4.340 0.339 0.000 0.256 47 Q C -1.103 174.406 176.000 -0.818 0.000 1.020 47 Q CA -0.834 54.654 55.803 -0.524 0.000 0.716 47 Q CB 0.933 29.533 28.738 -0.229 0.000 1.230 47 Q HN 0.531 nan 8.270 nan 0.000 0.494 48 D N 3.613 123.356 120.400 -1.095 0.000 2.402 48 D HA -0.017 4.826 4.640 0.339 0.000 0.268 48 D C -1.668 174.498 176.300 -0.222 0.000 1.294 48 D CA -1.403 52.177 54.000 -0.701 0.000 0.945 48 D CB 1.167 41.817 40.800 -0.250 0.000 1.112 48 D HN 0.251 nan 8.370 nan 0.000 0.517 49 P HA -0.121 nan 4.420 nan 0.000 0.218 49 P C 1.181 178.501 177.300 0.033 0.000 1.149 49 P CA 0.968 64.054 63.100 -0.024 0.000 0.817 49 P CB 0.146 31.858 31.700 0.020 0.000 0.785 50 S N -2.544 113.218 115.700 0.103 0.000 2.496 50 S HA 0.042 4.715 4.470 0.339 0.000 0.224 50 S C 0.499 175.272 174.600 0.288 0.000 0.996 50 S CA 0.106 58.406 58.200 0.166 0.000 0.927 50 S CB -0.627 62.680 63.200 0.179 0.000 0.774 50 S HN 0.030 nan 8.310 nan 0.000 0.524 51 F N 3.268 123.241 119.950 0.037 0.000 2.971 51 F HA 0.483 5.217 4.527 0.346 0.000 0.373 51 F C -2.827 172.934 175.800 -0.065 0.000 1.288 51 F CA -2.590 55.433 58.000 0.039 0.000 1.204 51 F CB 1.357 40.427 39.000 0.116 0.000 1.852 51 F HN -0.029 nan 8.300 nan 0.000 0.624 52 P HA 0.209 nan 4.420 nan 0.000 0.274 52 P C -0.400 176.445 177.300 -0.759 0.000 1.237 52 P CA -0.299 62.559 63.100 -0.403 0.000 0.793 52 P CB 1.292 32.828 31.700 -0.275 0.000 0.977 53 A N 3.065 125.340 122.820 -0.908 0.000 3.077 53 A HA 0.366 4.889 4.320 0.339 0.000 0.255 53 A C 0.330 177.100 177.584 -1.357 0.000 1.728 53 A CA -0.050 50.881 52.037 -1.843 0.000 1.383 53 A CB -1.443 16.781 19.000 -1.292 0.000 1.097 53 A HN 0.438 nan 8.150 nan 0.000 0.634 54 L N -0.836 119.921 121.223 -0.777 0.000 2.303 54 L HA 0.397 4.940 4.340 0.339 0.000 0.256 54 L C -1.733 175.164 176.870 0.045 0.000 1.034 54 L CA -2.435 52.259 54.840 -0.243 0.000 0.832 54 L CB 1.952 43.898 42.059 -0.189 0.000 1.403 54 L HN 0.066 nan 8.230 nan 0.000 0.419 55 P HA -0.217 nan 4.420 nan 0.000 0.217 55 P C 1.563 178.949 177.300 0.142 0.000 1.151 55 P CA 1.727 64.913 63.100 0.144 0.000 0.849 55 P CB 0.147 31.878 31.700 0.051 0.000 0.787 56 S N -1.860 113.892 115.700 0.086 0.000 2.400 56 S HA -0.127 4.547 4.470 0.339 0.000 0.232 56 S C 1.949 176.638 174.600 0.149 0.000 1.025 56 S CA 1.681 59.949 58.200 0.115 0.000 0.993 56 S CB -1.349 61.895 63.200 0.074 0.000 0.808 56 S HN 0.054 nan 8.310 nan 0.000 0.478 57 S N 1.407 117.141 115.700 0.058 0.000 2.489 57 S HA 0.286 4.959 4.470 0.339 0.000 0.228 57 S C 1.625 176.453 174.600 0.380 0.000 0.995 57 S CA 0.565 58.750 58.200 -0.025 0.000 0.934 57 S CB -0.354 62.435 63.200 -0.685 0.000 0.771 57 S HN 0.454 nan 8.310 nan 0.000 0.522 58 L N 0.242 121.715 121.223 0.417 0.000 2.049 58 L HA 0.253 4.796 4.340 0.339 0.000 0.203 58 L C 1.424 178.459 176.870 0.275 0.000 1.074 58 L CA 0.802 55.891 54.840 0.415 0.000 0.749 58 L CB -0.458 41.782 42.059 0.302 0.000 0.907 58 L HN 0.463 nan 8.230 nan 0.000 0.439 59 G N -1.807 107.112 108.800 0.197 0.000 2.325 59 G HA2 0.207 4.371 3.960 0.339 0.000 0.295 59 G HA3 0.207 4.371 3.960 0.339 0.000 0.295 59 G C -0.859 174.108 174.900 0.111 0.000 1.274 59 G CA -0.044 45.093 45.100 0.062 0.000 0.857 59 G HN 0.065 nan 8.290 nan 0.000 0.499 60 F N -1.988 118.036 119.950 0.123 0.000 2.876 60 F HA 0.631 5.359 4.527 0.335 0.000 0.344 60 F C 1.217 177.084 175.800 0.111 0.000 1.029 60 F CA 0.377 58.444 58.000 0.112 0.000 1.154 60 F CB 0.434 39.497 39.000 0.105 0.000 1.040 60 F HN 0.582 nan 8.300 nan 0.000 0.576 61 K N 0.613 120.869 120.400 -0.241 0.000 2.678 61 K HA 0.260 4.783 4.320 0.339 0.000 0.240 61 K C 1.734 178.290 176.600 -0.074 0.000 1.508 61 K CA 0.727 56.996 56.287 -0.029 0.000 0.824 61 K CB -0.433 32.107 32.500 0.066 0.000 1.893 61 K HN -0.199 nan 8.250 nan 0.000 0.366 62 E N 0.795 120.908 120.200 -0.146 0.000 2.153 62 E HA -0.054 4.499 4.350 0.339 0.000 0.194 62 E C 0.783 177.348 176.600 -0.057 0.000 0.988 62 E CA 1.100 57.457 56.400 -0.071 0.000 0.811 62 E CB 0.169 29.829 29.700 -0.067 0.000 0.746 62 E HN 0.361 nan 8.360 nan 0.000 0.466 63 L N 0.176 121.331 121.223 -0.114 0.000 3.141 63 L HA 0.309 4.852 4.340 0.339 0.000 0.267 63 L C 0.863 177.722 176.870 -0.018 0.000 1.281 63 L CA -0.560 54.260 54.840 -0.034 0.000 1.037 63 L CB 0.899 42.957 42.059 -0.003 0.000 1.407 63 L HN -0.087 nan 8.230 nan 0.000 0.566 64 G N 0.600 109.389 108.800 -0.017 0.000 2.599 64 G HA2 0.202 4.365 3.960 0.339 0.000 0.264 64 G HA3 0.202 4.365 3.960 0.339 0.000 0.264 64 G C -1.362 173.553 174.900 0.026 0.000 1.200 64 G CA -0.739 44.388 45.100 0.046 0.000 0.896 64 G HN 0.013 nan 8.290 nan 0.000 0.536 65 P HA -0.141 nan 4.420 nan 0.000 0.220 65 P C 0.161 177.232 177.300 -0.382 0.000 1.144 65 P CA 1.383 64.348 63.100 -0.225 0.000 0.800 65 P CB 0.091 31.589 31.700 -0.338 0.000 0.772 66 Y N -1.181 119.150 120.300 0.053 0.000 2.481 66 Y HA 0.274 5.028 4.550 0.339 0.000 0.247 66 Y C 1.461 177.380 175.900 0.031 0.000 1.151 66 Y CA -0.380 57.744 58.100 0.041 0.000 1.238 66 Y CB -0.025 38.460 38.460 0.042 0.000 1.179 66 Y HN -0.134 nan 8.280 nan 0.000 0.524 67 S N 0.411 116.182 115.700 0.119 0.000 2.548 67 S HA 0.073 4.746 4.470 0.339 0.000 0.277 67 S C 1.455 176.085 174.600 0.050 0.000 1.315 67 S CA 0.157 58.404 58.200 0.078 0.000 1.050 67 S CB 0.635 63.863 63.200 0.047 0.000 0.918 67 S HN 0.460 nan 8.310 nan 0.000 0.497 68 S N 4.573 120.298 115.700 0.043 0.000 2.474 68 S HA -0.043 4.630 4.470 0.339 0.000 0.235 68 S C 1.380 175.981 174.600 0.003 0.000 0.997 68 S CA 0.559 58.773 58.200 0.023 0.000 0.949 68 S CB -0.281 62.932 63.200 0.021 0.000 0.766 68 S HN 0.806 nan 8.310 nan 0.000 0.517 69 K N 1.286 121.688 120.400 0.004 0.000 2.283 69 K HA -0.038 4.485 4.320 0.339 0.000 0.202 69 K C 2.095 178.678 176.600 -0.028 0.000 1.048 69 K CA 1.520 57.800 56.287 -0.010 0.000 0.948 69 K CB -0.420 32.084 32.500 0.006 0.000 0.742 69 K HN 0.732 nan 8.250 nan 0.000 0.458 70 T N -1.549 112.996 114.554 -0.016 0.000 3.129 70 T HA 0.056 4.609 4.350 0.339 0.000 0.251 70 T C 0.739 175.414 174.700 -0.042 0.000 1.117 70 T CA -0.346 61.736 62.100 -0.030 0.000 1.034 70 T CB -0.007 68.860 68.868 -0.002 0.000 0.968 70 T HN -0.057 nan 8.240 nan 0.000 0.526 71 R N 1.173 121.653 120.500 -0.033 0.000 2.484 71 R HA 0.404 4.947 4.340 0.339 0.000 0.293 71 R C 1.540 177.808 176.300 -0.053 0.000 1.023 71 R CA 1.413 57.495 56.100 -0.031 0.000 1.037 71 R CB -0.598 29.690 30.300 -0.020 0.000 0.951 71 R HN 0.430 nan 8.270 nan 0.000 0.418 72 G N 3.906 112.678 108.800 -0.046 0.000 2.179 72 G HA2 -0.300 3.863 3.960 0.339 0.000 0.260 72 G HA3 -0.300 3.863 3.960 0.339 0.000 0.260 72 G C 0.277 175.125 174.900 -0.088 0.000 0.977 72 G CA 0.129 45.194 45.100 -0.059 0.000 0.641 72 G HN 0.580 nan 8.290 nan 0.000 0.533 73 I N 1.291 121.797 120.570 -0.107 0.000 2.556 73 I HA 0.293 4.666 4.170 0.339 0.000 0.284 73 I C 0.409 176.457 176.117 -0.115 0.000 1.114 73 I CA 0.515 61.708 61.300 -0.178 0.000 1.418 73 I CB 0.610 38.469 38.000 -0.235 0.000 1.394 73 I HN 0.184 nan 8.210 nan 0.000 0.552 74 E N 5.354 125.467 120.200 -0.144 0.000 2.256 74 E HA 0.267 4.820 4.350 0.339 0.000 0.268 74 E C -1.692 174.889 176.600 -0.031 0.000 0.877 74 E CA -0.731 55.659 56.400 -0.016 0.000 0.757 74 E CB 1.588 31.287 29.700 -0.002 0.000 1.183 74 E HN 0.346 nan 8.360 nan 0.000 0.418 75 W N 2.704 123.999 121.300 -0.009 0.000 2.311 75 W HA 0.323 5.181 4.660 0.331 0.000 0.310 75 W C 0.206 176.741 176.519 0.028 0.000 1.274 75 W CA -0.204 57.152 57.345 0.019 0.000 1.215 75 W CB 0.736 30.215 29.460 0.032 0.000 1.227 75 W HN 0.150 nan 8.180 nan 0.000 0.523 76 K N 2.911 123.455 120.400 0.240 0.000 2.498 76 K HA 0.474 4.997 4.320 0.339 0.000 0.254 76 K C -0.311 176.390 176.600 0.169 0.000 0.933 76 K CA -1.257 55.128 56.287 0.164 0.000 0.806 76 K CB 2.607 35.156 32.500 0.081 0.000 1.301 76 K HN 0.330 nan 8.250 nan 0.000 0.432 77 R N 1.451 122.043 120.500 0.155 0.000 2.615 77 R HA 0.115 4.658 4.340 0.339 0.000 0.270 77 R C -1.794 174.494 176.300 -0.021 0.000 1.081 77 R CA -1.728 54.469 56.100 0.161 0.000 1.154 77 R CB 0.094 30.540 30.300 0.243 0.000 1.063 77 R HN 0.278 nan 8.270 nan 0.000 0.519 78 P HA -0.207 nan 4.420 nan 0.000 0.217 78 P C 1.003 177.994 177.300 -0.515 0.000 1.148 78 P CA 1.593 64.209 63.100 -0.806 0.000 0.828 78 P CB 0.048 30.737 31.700 -1.685 0.000 0.783 79 T N -2.980 111.388 114.554 -0.309 0.000 2.929 79 T HA -0.138 4.415 4.350 0.339 0.000 0.271 79 T C 1.400 176.047 174.700 -0.088 0.000 1.085 79 T CA 1.156 63.144 62.100 -0.185 0.000 1.125 79 T CB -0.757 68.078 68.868 -0.055 0.000 0.874 79 T HN 0.314 nan 8.240 nan 0.000 0.494 80 E N 0.289 120.457 120.200 -0.054 0.000 2.452 80 E HA 0.293 4.846 4.350 0.339 0.000 0.197 80 E C 1.774 178.364 176.600 -0.016 0.000 1.022 80 E CA 0.026 56.418 56.400 -0.013 0.000 0.890 80 E CB 0.054 29.766 29.700 0.021 0.000 0.918 80 E HN 0.515 nan 8.360 nan 0.000 0.496 81 I N 0.847 121.397 120.570 -0.033 0.000 2.585 81 I HA -0.007 4.366 4.170 0.339 0.000 0.254 81 I C 1.202 177.341 176.117 0.038 0.000 1.129 81 I CA 0.199 61.513 61.300 0.023 0.000 1.455 81 I CB 0.322 38.387 38.000 0.108 0.000 1.111 81 I HN 0.201 nan 8.210 nan 0.000 0.433 82 C N -2.026 117.279 119.300 0.009 0.000 3.291 82 C HA 0.760 5.424 4.460 0.339 0.000 0.316 82 C C 1.494 176.467 174.990 -0.028 0.000 1.391 82 C CA -0.600 58.429 59.018 0.018 0.000 1.394 82 C CB 1.109 28.902 27.740 0.088 0.000 1.744 82 C HN 0.268 nan 8.230 nan 0.000 0.461 83 A N 0.040 122.852 122.820 -0.014 0.000 1.902 83 A HA 0.095 4.618 4.320 0.339 0.000 0.217 83 A C 0.873 178.435 177.584 -0.036 0.000 1.181 83 A CA 2.491 54.515 52.037 -0.022 0.000 0.623 83 A CB -0.543 18.454 19.000 -0.006 0.000 0.818 83 A HN 1.003 nan 8.150 nan 0.000 0.443 84 D N -0.674 119.711 120.400 -0.026 0.000 2.513 84 D HA 0.291 5.134 4.640 0.339 0.000 0.295 84 D C -2.823 173.454 176.300 -0.038 0.000 1.202 84 D CA -2.024 51.958 54.000 -0.030 0.000 0.849 84 D CB 0.888 41.694 40.800 0.011 0.000 1.116 84 D HN 0.141 nan 8.370 nan 0.000 0.502 85 P HA 0.059 nan 4.420 nan 0.000 0.266 85 P C -0.655 176.577 177.300 -0.113 0.000 1.195 85 P CA -0.093 62.825 63.100 -0.304 0.000 0.768 85 P CB 0.974 31.983 31.700 -1.153 0.000 0.838 86 Q N 1.711 121.669 119.800 0.264 0.000 2.394 86 Q HA 0.239 4.783 4.340 0.339 0.000 0.273 86 Q C 0.210 176.688 176.000 0.797 0.000 1.089 86 Q CA -0.707 55.403 55.803 0.510 0.000 0.812 86 Q CB 1.821 30.751 28.738 0.320 0.000 1.353 86 Q HN 0.383 nan 8.270 nan 0.000 0.438 87 F N 1.576 121.908 119.950 0.636 0.000 2.098 87 F HA 0.166 4.898 4.527 0.342 0.000 0.294 87 F C 0.415 176.499 175.800 0.472 0.000 1.107 87 F CA 1.085 59.396 58.000 0.518 0.000 1.234 87 F CB 0.557 39.739 39.000 0.303 0.000 1.002 87 F HN 0.445 nan 8.300 nan 0.000 0.472 88 I N 0.966 121.765 120.570 0.382 0.000 2.582 88 I HA 0.316 4.689 4.170 0.339 0.000 0.292 88 I C -1.072 175.158 176.117 0.188 0.000 1.066 88 I CA -0.643 60.777 61.300 0.200 0.000 1.053 88 I CB 2.540 40.560 38.000 0.033 0.000 1.241 88 I HN -0.231 nan 8.210 nan 0.000 0.421 89 I N 4.155 124.819 120.570 0.156 0.000 2.499 89 I HA 0.368 4.742 4.170 0.339 0.000 0.288 89 I C 0.749 176.914 176.117 0.080 0.000 1.048 89 I CA -0.485 60.884 61.300 0.114 0.000 1.062 89 I CB 1.984 40.047 38.000 0.105 0.000 1.238 89 I HN 0.869 nan 8.210 nan 0.000 0.426 90 G N 4.283 113.115 108.800 0.055 0.000 2.283 90 G HA2 0.007 4.170 3.960 0.339 0.000 0.280 90 G HA3 0.007 4.170 3.960 0.339 0.000 0.280 90 G C 0.615 175.526 174.900 0.018 0.000 1.029 90 G CA 0.502 45.623 45.100 0.035 0.000 0.840 90 G HN 1.595 nan 8.290 nan 0.000 0.505 91 G N -1.743 107.055 108.800 -0.004 0.000 2.787 91 G HA2 0.415 4.578 3.960 0.339 0.000 0.685 91 G HA3 0.415 4.578 3.960 0.339 0.000 0.685 91 G C 0.185 175.024 174.900 -0.102 0.000 1.437 91 G CA 0.592 45.654 45.100 -0.063 0.000 0.872 91 G HN 2.210 nan 8.290 nan 0.000 0.566 92 A N 1.238 123.881 122.820 -0.294 0.000 2.391 92 A HA 0.836 5.359 4.320 0.339 0.000 0.316 92 A C 0.885 178.360 177.584 -0.180 0.000 1.381 92 A CA 1.101 52.807 52.037 -0.551 0.000 0.998 92 A CB -0.095 18.056 19.000 -1.415 0.000 1.147 92 A HN 2.316 nan 8.150 nan 0.000 0.545 93 T N -0.949 113.678 114.554 0.121 0.000 2.883 93 T HA 0.465 5.018 4.350 0.339 0.000 0.284 93 T C 1.191 176.002 174.700 0.185 0.000 1.041 93 T CA -0.474 61.690 62.100 0.107 0.000 1.007 93 T CB 1.044 69.942 68.868 0.050 0.000 1.220 93 T HN 0.650 nan 8.240 nan 0.000 0.552 94 R N -0.064 120.485 120.500 0.082 0.000 2.152 94 R HA -0.061 4.482 4.340 0.339 0.000 0.232 94 R C 1.806 178.116 176.300 0.017 0.000 1.117 94 R CA 1.833 57.959 56.100 0.043 0.000 0.981 94 R CB -1.592 28.698 30.300 -0.017 0.000 0.870 94 R HN 0.784 nan 8.270 nan 0.000 0.451 95 T N -1.414 113.155 114.554 0.026 0.000 3.098 95 T HA -0.031 4.522 4.350 0.339 0.000 0.266 95 T C 0.718 175.412 174.700 -0.010 0.000 1.145 95 T CA 0.917 63.021 62.100 0.006 0.000 1.092 95 T CB -0.073 68.805 68.868 0.017 0.000 0.908 95 T HN 0.176 nan 8.240 nan 0.000 0.526 96 D N 0.977 121.389 120.400 0.020 0.000 2.340 96 D HA 0.138 4.982 4.640 0.339 0.000 0.220 96 D C 0.114 176.272 176.300 -0.237 0.000 1.039 96 D CA 0.123 54.087 54.000 -0.061 0.000 0.866 96 D CB 0.107 40.969 40.800 0.103 0.000 0.913 96 D HN 0.417 nan 8.370 nan 0.000 0.523 97 I N 1.748 122.212 120.570 -0.177 0.000 2.361 97 I HA 0.151 4.524 4.170 0.339 0.000 0.282 97 I C -0.440 175.545 176.117 -0.221 0.000 1.075 97 I CA -0.538 60.623 61.300 -0.232 0.000 1.205 97 I CB 0.341 38.243 38.000 -0.163 0.000 1.406 97 I HN -0.149 nan 8.210 nan 0.000 0.481 98 C N 5.222 124.307 119.300 -0.358 0.000 2.321 98 C HA 0.315 4.978 4.460 0.339 0.000 0.323 98 C C 0.754 175.455 174.990 -0.483 0.000 1.191 98 C CA -0.878 57.893 59.018 -0.412 0.000 1.455 98 C CB 0.763 28.157 27.740 -0.577 0.000 2.083 98 C HN 0.676 nan 8.230 nan 0.000 0.442 99 Q N 1.702 121.414 119.800 -0.146 0.000 2.304 99 Q HA 0.348 4.891 4.340 0.339 0.000 0.301 99 Q C 0.758 176.753 176.000 -0.007 0.000 1.063 99 Q CA 0.753 56.546 55.803 -0.016 0.000 0.947 99 Q CB 0.687 29.557 28.738 0.219 0.000 1.201 99 Q HN 0.936 nan 8.270 nan 0.000 0.389 100 G N 1.369 110.215 108.800 0.077 0.000 2.782 100 G HA2 0.491 4.654 3.960 0.339 0.000 0.201 100 G HA3 0.491 4.654 3.960 0.339 0.000 0.201 100 G C -0.740 174.223 174.900 0.105 0.000 1.374 100 G CA -0.126 45.049 45.100 0.124 0.000 1.039 100 G HN 0.764 nan 8.290 nan 0.000 0.576 101 A N -0.430 122.461 122.820 0.118 0.000 3.074 101 A HA 0.544 5.067 4.320 0.339 0.000 0.251 101 A C -0.377 177.359 177.584 0.253 0.000 1.695 101 A CA 0.121 52.222 52.037 0.107 0.000 1.343 101 A CB -0.975 18.023 19.000 -0.002 0.000 1.078 101 A HN 0.706 nan 8.150 nan 0.000 0.644 102 L N -0.800 120.538 121.223 0.192 0.000 2.482 102 L HA 0.675 5.218 4.340 0.339 0.000 0.263 102 L C 0.401 177.320 176.870 0.083 0.000 0.957 102 L CA -0.065 54.820 54.840 0.075 0.000 0.836 102 L CB 1.873 43.848 42.059 -0.141 0.000 1.324 102 L HN 0.168 nan 8.230 nan 0.000 0.406 103 G N 1.974 110.823 108.800 0.082 0.000 3.455 103 G HA2 0.197 4.360 3.960 0.339 0.000 0.250 103 G HA3 0.197 4.360 3.960 0.339 0.000 0.250 103 G C -0.192 174.781 174.900 0.121 0.000 1.071 103 G CA 0.234 45.414 45.100 0.133 0.000 1.812 103 G HN 0.722 nan 8.290 nan 0.000 0.643 104 D N -0.122 120.316 120.400 0.063 0.000 3.058 104 D HA 0.017 4.860 4.640 0.339 0.000 0.272 104 D C 1.674 177.951 176.300 -0.039 0.000 1.350 104 D CA 0.007 54.005 54.000 -0.004 0.000 0.863 104 D CB 0.142 40.868 40.800 -0.123 0.000 1.064 104 D HN 0.232 nan 8.370 nan 0.000 0.488 105 S N -0.717 114.991 115.700 0.012 0.000 2.368 105 S HA -0.202 4.471 4.470 0.339 0.000 0.225 105 S C 1.694 176.153 174.600 -0.235 0.000 1.030 105 S CA 0.356 58.449 58.200 -0.178 0.000 0.999 105 S CB -0.842 62.117 63.200 -0.401 0.000 0.844 105 S HN 0.489 nan 8.310 nan 0.000 0.459 106 W N 1.277 122.569 121.300 -0.013 0.000 2.358 106 W HA 0.081 4.937 4.660 0.326 0.000 0.303 106 W C 2.368 178.923 176.519 0.059 0.000 1.208 106 W CA 0.625 58.050 57.345 0.134 0.000 1.274 106 W CB -0.664 28.950 29.460 0.256 0.000 1.138 106 W HN 0.350 nan 8.180 nan 0.000 0.515 107 L N 0.249 121.392 121.223 -0.133 0.000 2.017 107 L HA -0.168 4.375 4.340 0.339 0.000 0.208 107 L C 2.031 178.656 176.870 -0.409 0.000 1.073 107 L CA 1.950 56.393 54.840 -0.662 0.000 0.745 107 L CB -1.000 40.257 42.059 -1.338 0.000 0.894 107 L HN 0.008 nan 8.230 nan 0.000 0.432 108 L N -0.587 120.458 121.223 -0.298 0.000 2.093 108 L HA -0.110 4.434 4.340 0.339 0.000 0.208 108 L C 2.696 179.446 176.870 -0.200 0.000 1.085 108 L CA 0.977 55.674 54.840 -0.238 0.000 0.755 108 L CB -1.087 40.858 42.059 -0.190 0.000 0.904 108 L HN 0.395 nan 8.230 nan 0.000 0.435 109 A N 0.361 123.078 122.820 -0.173 0.000 1.933 109 A HA -0.133 4.390 4.320 0.339 0.000 0.218 109 A C 2.557 180.034 177.584 -0.180 0.000 1.175 109 A CA 1.696 53.657 52.037 -0.127 0.000 0.628 109 A CB -0.537 18.410 19.000 -0.089 0.000 0.814 109 A HN 0.390 nan 8.150 nan 0.000 0.444 110 A N -0.053 122.552 122.820 -0.359 0.000 1.898 110 A HA -0.033 4.490 4.320 0.339 0.000 0.216 110 A C 2.115 179.475 177.584 -0.372 0.000 1.181 110 A CA 1.423 52.963 52.037 -0.829 0.000 0.620 110 A CB -0.565 17.926 19.000 -0.848 0.000 0.819 110 A HN 0.481 nan 8.150 nan 0.000 0.442 111 I N -0.204 120.229 120.570 -0.229 0.000 2.226 111 I HA -0.283 4.091 4.170 0.339 0.000 0.245 111 I C 2.987 179.089 176.117 -0.024 0.000 1.100 111 I CA 1.029 62.289 61.300 -0.067 0.000 1.374 111 I CB -0.375 37.592 38.000 -0.055 0.000 1.057 111 I HN 0.367 nan 8.210 nan 0.000 0.413 112 A N 0.175 122.948 122.820 -0.079 0.000 1.883 112 A HA -0.213 4.310 4.320 0.339 0.000 0.217 112 A C 2.489 180.037 177.584 -0.060 0.000 1.186 112 A CA 2.294 54.301 52.037 -0.050 0.000 0.624 112 A CB -0.780 18.166 19.000 -0.091 0.000 0.822 112 A HN 0.386 nan 8.150 nan 0.000 0.444 113 S N -0.600 115.032 115.700 -0.113 0.000 2.382 113 S HA -0.137 4.536 4.470 0.339 0.000 0.228 113 S C 1.822 176.379 174.600 -0.071 0.000 1.027 113 S CA 1.379 59.515 58.200 -0.106 0.000 0.991 113 S CB -0.413 62.700 63.200 -0.145 0.000 0.823 113 S HN 0.501 nan 8.310 nan 0.000 0.469 114 L N 2.404 123.590 121.223 -0.061 0.000 2.131 114 L HA -0.099 4.444 4.340 0.339 0.000 0.210 114 L C 2.438 179.317 176.870 0.016 0.000 1.092 114 L CA 2.107 56.948 54.840 0.002 0.000 0.759 114 L CB -1.377 40.713 42.059 0.052 0.000 0.903 114 L HN 0.481 nan 8.230 nan 0.000 0.435 115 T N -3.433 111.133 114.554 0.020 0.000 2.977 115 T HA -0.158 4.395 4.350 0.339 0.000 0.271 115 T C 1.824 176.508 174.700 -0.026 0.000 1.105 115 T CA 1.318 63.418 62.100 0.000 0.000 1.116 115 T CB -0.653 68.240 68.868 0.041 0.000 0.878 115 T HN 0.426 nan 8.240 nan 0.000 0.509 116 L N 0.584 121.791 121.223 -0.027 0.000 2.418 116 L HA 0.207 4.750 4.340 0.339 0.000 0.218 116 L C 1.364 178.217 176.870 -0.027 0.000 1.125 116 L CA 0.204 55.023 54.840 -0.036 0.000 0.835 116 L CB -0.302 41.727 42.059 -0.049 0.000 0.953 116 L HN 0.269 nan 8.230 nan 0.000 0.454 117 N N 0.605 119.296 118.700 -0.014 0.000 2.678 117 N HA 0.008 4.951 4.740 0.339 0.000 0.231 117 N C 0.718 176.221 175.510 -0.012 0.000 1.038 117 N CA 0.067 53.116 53.050 -0.001 0.000 0.932 117 N CB 1.325 39.829 38.487 0.029 0.000 1.176 117 N HN -0.024 nan 8.380 nan 0.000 0.511 118 E N 2.201 122.385 120.200 -0.027 0.000 2.048 118 E HA -0.228 4.325 4.350 0.339 0.000 0.202 118 E C 1.052 177.622 176.600 -0.050 0.000 1.021 118 E CA 1.808 58.181 56.400 -0.045 0.000 0.825 118 E CB 0.167 29.841 29.700 -0.043 0.000 0.756 118 E HN 0.670 nan 8.360 nan 0.000 0.454 119 E N -0.412 119.767 120.200 -0.035 0.000 2.038 119 E HA -0.194 4.359 4.350 0.339 0.000 0.195 119 E C 2.074 178.640 176.600 -0.056 0.000 1.000 119 E CA 1.191 57.563 56.400 -0.047 0.000 0.803 119 E CB -0.170 29.515 29.700 -0.025 0.000 0.750 119 E HN 0.238 nan 8.360 nan 0.000 0.448 120 I N 0.928 121.500 120.570 0.003 0.000 2.179 120 I HA -0.220 4.153 4.170 0.339 0.000 0.242 120 I C 2.595 178.715 176.117 0.005 0.000 1.088 120 I CA 0.852 62.181 61.300 0.048 0.000 1.357 120 I CB -1.149 36.953 38.000 0.170 0.000 1.051 120 I HN 0.171 nan 8.210 nan 0.000 0.409 121 L N 1.717 122.937 121.223 -0.006 0.000 2.079 121 L HA -0.156 4.388 4.340 0.339 0.000 0.210 121 L C 2.556 179.365 176.870 -0.101 0.000 1.081 121 L CA 2.142 56.958 54.840 -0.040 0.000 0.752 121 L CB -0.790 41.218 42.059 -0.084 0.000 0.896 121 L HN 0.203 nan 8.230 nan 0.000 0.433 122 A N -0.640 122.107 122.820 -0.122 0.000 1.972 122 A HA -0.247 4.276 4.320 0.339 0.000 0.219 122 A C 2.526 179.987 177.584 -0.204 0.000 1.169 122 A CA 1.873 53.819 52.037 -0.152 0.000 0.635 122 A CB -0.583 18.335 19.000 -0.137 0.000 0.810 122 A HN 0.554 nan 8.150 nan 0.000 0.446 123 R N -0.899 119.447 120.500 -0.257 0.000 2.112 123 R HA 0.046 4.589 4.340 0.339 0.000 0.216 123 R C 1.763 177.849 176.300 -0.357 0.000 1.080 123 R CA 1.159 57.008 56.100 -0.419 0.000 0.996 123 R CB -0.177 29.685 30.300 -0.730 0.000 0.902 123 R HN 0.238 nan 8.270 nan 0.000 0.449 124 V N 0.432 120.241 119.914 -0.175 0.000 2.427 124 V HA -0.077 4.246 4.120 0.339 0.000 0.248 124 V C 0.649 176.758 176.094 0.025 0.000 1.051 124 V CA 1.125 63.411 62.300 -0.024 0.000 1.048 124 V CB 0.306 32.218 31.823 0.149 0.000 0.666 124 V HN 0.064 nan 8.190 nan 0.000 0.456 125 V N 1.954 121.869 119.914 0.002 0.000 2.266 125 V HA 0.346 4.669 4.120 0.339 0.000 0.271 125 V C -2.518 173.520 176.094 -0.094 0.000 1.032 125 V CA -1.732 60.612 62.300 0.074 0.000 0.806 125 V CB 0.734 32.610 31.823 0.088 0.000 1.052 125 V HN 0.316 nan 8.190 nan 0.000 0.449 126 P HA 0.141 nan 4.420 nan 0.000 0.269 126 P C 0.490 177.694 177.300 -0.160 0.000 1.215 126 P CA -0.106 62.807 63.100 -0.311 0.000 0.780 126 P CB 0.814 32.144 31.700 -0.616 0.000 0.898 127 L N 1.979 123.137 121.223 -0.108 0.000 2.640 127 L HA 0.049 4.593 4.340 0.339 0.000 0.230 127 L C 0.888 177.714 176.870 -0.072 0.000 1.123 127 L CA 0.906 55.722 54.840 -0.040 0.000 0.900 127 L CB -0.741 41.308 42.059 -0.018 0.000 1.146 127 L HN 0.430 nan 8.230 nan 0.000 0.484 128 D N 0.606 120.950 120.400 -0.093 0.000 2.494 128 D HA -0.034 4.809 4.640 0.339 0.000 0.249 128 D C 0.409 176.659 176.300 -0.083 0.000 1.223 128 D CA -0.007 53.959 54.000 -0.057 0.000 0.865 128 D CB -0.043 40.748 40.800 -0.014 0.000 0.974 128 D HN 0.484 nan 8.370 nan 0.000 0.491 129 Q N -1.321 118.366 119.800 -0.188 0.000 2.340 129 Q HA 0.545 5.088 4.340 0.339 0.000 0.276 129 Q C -1.196 174.622 176.000 -0.302 0.000 1.048 129 Q CA -0.964 54.662 55.803 -0.295 0.000 0.832 129 Q CB 2.108 30.563 28.738 -0.472 0.000 1.373 129 Q HN 0.107 nan 8.270 nan 0.000 0.409 130 S N 0.474 116.070 115.700 -0.175 0.000 2.683 130 S HA 0.509 5.182 4.470 0.339 0.000 0.269 130 S C -0.981 173.595 174.600 -0.041 0.000 1.165 130 S CA -0.703 57.488 58.200 -0.015 0.000 0.840 130 S CB 0.235 63.492 63.200 0.096 0.000 1.169 130 S HN 0.515 nan 8.310 nan 0.000 0.490 131 F N 1.574 121.651 119.950 0.212 0.000 2.727 131 F HA 0.317 5.043 4.527 0.332 0.000 0.302 131 F C 2.181 177.943 175.800 -0.062 0.000 1.097 131 F CA -0.038 57.919 58.000 -0.071 0.000 1.330 131 F CB 0.209 39.111 39.000 -0.165 0.000 1.084 131 F HN 0.382 nan 8.300 nan 0.000 0.578 132 Q N 0.311 120.219 119.800 0.180 0.000 2.141 132 Q HA 0.044 4.587 4.340 0.339 0.000 0.207 132 Q C 0.594 176.666 176.000 0.120 0.000 0.996 132 Q CA 0.177 56.059 55.803 0.133 0.000 0.850 132 Q CB -0.964 27.843 28.738 0.115 0.000 0.952 132 Q HN 0.319 nan 8.270 nan 0.000 0.512 133 E N 2.012 122.261 120.200 0.082 0.000 2.344 133 E HA -0.022 4.532 4.350 0.339 0.000 0.270 133 E C -0.456 176.161 176.600 0.029 0.000 1.021 133 E CA -0.004 56.425 56.400 0.048 0.000 0.887 133 E CB 0.172 29.886 29.700 0.024 0.000 0.997 133 E HN 0.237 nan 8.360 nan 0.000 0.429 134 N N 2.434 121.139 118.700 0.008 0.000 2.708 134 N HA -0.304 4.640 4.740 0.339 0.000 0.249 134 N C -1.079 174.390 175.510 -0.068 0.000 1.097 134 N CA 0.866 53.886 53.050 -0.051 0.000 0.710 134 N CB -1.694 36.734 38.487 -0.098 0.000 1.032 134 N HN 0.463 nan 8.380 nan 0.000 0.551 135 Y N 0.488 120.727 120.300 -0.102 0.000 2.402 135 Y HA 0.385 5.135 4.550 0.333 0.000 0.333 135 Y C 0.776 176.619 175.900 -0.095 0.000 1.076 135 Y CA 0.080 58.108 58.100 -0.120 0.000 1.299 135 Y CB 0.681 39.149 38.460 0.014 0.000 1.197 135 Y HN 0.195 nan 8.280 nan 0.000 0.517 136 A N 4.134 126.411 122.820 -0.906 0.000 2.538 136 A HA 0.458 4.981 4.320 0.339 0.000 0.276 136 A C 1.038 178.218 177.584 -0.672 0.000 0.908 136 A CA 0.064 51.687 52.037 -0.691 0.000 1.042 136 A CB -0.802 17.964 19.000 -0.389 0.000 1.218 136 A HN 1.749 nan 8.150 nan 0.000 0.517 137 G N -0.043 108.084 108.800 -1.121 0.000 2.176 137 G HA2 -0.222 3.941 3.960 0.339 0.000 0.252 137 G HA3 -0.222 3.941 3.960 0.339 0.000 0.252 137 G C 0.055 175.009 174.900 0.090 0.000 1.024 137 G CA 0.712 45.665 45.100 -0.245 0.000 0.755 137 G HN 1.248 nan 8.290 nan 0.000 0.507 138 I N -0.789 119.649 120.570 -0.220 0.000 2.582 138 I HA 0.823 5.196 4.170 0.339 0.000 0.292 138 I C -0.738 175.201 176.117 -0.297 0.000 1.066 138 I CA -1.518 59.773 61.300 -0.016 0.000 1.053 138 I CB 1.176 39.014 38.000 -0.271 0.000 1.241 138 I HN -0.064 nan 8.210 nan 0.000 0.421 139 F N 5.331 125.445 119.950 0.273 0.000 2.620 139 F HA 0.635 5.370 4.527 0.347 0.000 0.320 139 F C -0.385 175.417 175.800 0.002 0.000 1.069 139 F CA -0.522 57.526 58.000 0.079 0.000 0.953 139 F CB 1.690 40.756 39.000 0.111 0.000 1.322 139 F HN 0.467 nan 8.300 nan 0.000 0.479 140 H N -0.634 118.107 119.070 -0.549 0.000 3.012 140 H HA 0.695 5.462 4.556 0.351 0.000 0.367 140 H C -2.142 172.636 175.328 -0.917 0.000 1.211 140 H CA -1.904 53.822 56.048 -0.536 0.000 1.139 140 H CB 1.533 30.936 29.762 -0.599 0.000 1.838 140 H HN 0.482 nan 8.280 nan 0.000 0.550 141 F N -0.313 119.473 119.950 -0.273 0.000 2.643 141 F HA 0.471 5.367 4.527 0.615 0.000 0.314 141 F C -0.293 175.131 175.800 -0.626 0.000 1.096 141 F CA -0.776 56.945 58.000 -0.464 0.000 0.953 141 F CB 2.385 41.133 39.000 -0.420 0.000 1.345 141 F HN 0.417 nan 8.300 nan 0.000 0.468 142 Q N 1.029 120.563 119.800 -0.442 0.000 2.365 142 Q HA 0.616 5.159 4.340 0.339 0.000 0.269 142 Q C -1.852 173.964 176.000 -0.307 0.000 1.061 142 Q CA -0.846 54.755 55.803 -0.337 0.000 0.816 142 Q CB 2.924 31.561 28.738 -0.169 0.000 1.325 142 Q HN 0.423 nan 8.270 nan 0.000 0.446 143 F N 0.230 120.350 119.950 0.284 0.000 2.520 143 F HA 0.329 4.963 4.527 0.178 0.000 0.322 143 F C -0.615 175.217 175.800 0.053 0.000 1.103 143 F CA -0.881 57.223 58.000 0.173 0.000 0.926 143 F CB 1.043 40.004 39.000 -0.063 0.000 1.154 143 F HN 0.514 nan 8.300 nan 0.000 0.453 144 W N 4.959 126.115 121.300 -0.240 0.000 2.481 144 W HA 0.367 5.221 4.660 0.323 0.000 0.320 144 W C -0.382 175.947 176.519 -0.317 0.000 1.209 144 W CA -0.178 56.685 57.345 -0.803 0.000 1.400 144 W CB 0.442 29.470 29.460 -0.721 0.000 1.361 144 W HN 0.445 nan 8.180 nan 0.000 0.456 145 Q N 5.296 125.217 119.800 0.202 0.000 2.285 145 Q HA 0.099 4.642 4.340 0.339 0.000 0.269 145 Q C -0.529 175.505 176.000 0.057 0.000 1.030 145 Q CA -0.661 55.131 55.803 -0.018 0.000 0.788 145 Q CB 0.953 29.567 28.738 -0.206 0.000 1.266 145 Q HN 0.602 nan 8.270 nan 0.000 0.438 146 Y N 2.259 122.522 120.300 -0.062 0.000 3.037 146 Y HA -0.337 4.421 4.550 0.346 0.000 0.204 146 Y C 1.067 176.941 175.900 -0.044 0.000 1.275 146 Y CA 0.192 58.253 58.100 -0.065 0.000 1.066 146 Y CB -1.616 36.840 38.460 -0.007 0.000 1.305 146 Y HN 1.089 nan 8.280 nan 0.000 0.499 147 G N 0.368 109.149 108.800 -0.031 0.000 2.283 147 G HA2 -0.227 3.936 3.960 0.339 0.000 0.280 147 G HA3 -0.227 3.936 3.960 0.339 0.000 0.280 147 G C -0.338 174.803 174.900 0.402 0.000 1.029 147 G CA 0.764 45.878 45.100 0.024 0.000 0.840 147 G HN 0.479 nan 8.290 nan 0.000 0.505 148 E N -1.942 118.605 120.200 0.578 0.000 2.375 148 E HA 0.323 4.876 4.350 0.339 0.000 0.280 148 E C -1.019 175.663 176.600 0.138 0.000 0.972 148 E CA -0.830 55.773 56.400 0.338 0.000 0.782 148 E CB 0.846 30.681 29.700 0.225 0.000 1.229 148 E HN 0.230 nan 8.360 nan 0.000 0.439 149 W N 1.574 122.888 121.300 0.022 0.000 2.322 149 W HA 0.411 5.255 4.660 0.308 0.000 0.307 149 W C -0.039 176.488 176.519 0.014 0.000 1.220 149 W CA -0.365 56.932 57.345 -0.080 0.000 1.210 149 W CB 1.021 30.328 29.460 -0.255 0.000 1.223 149 W HN 0.063 nan 8.180 nan 0.000 0.511 150 V N 3.566 123.655 119.914 0.291 0.000 2.448 150 V HA 0.252 4.575 4.120 0.339 0.000 0.295 150 V C -0.292 175.911 176.094 0.182 0.000 1.025 150 V CA -1.232 61.203 62.300 0.225 0.000 0.859 150 V CB 1.536 33.479 31.823 0.200 0.000 0.988 150 V HN 0.476 nan 8.190 nan 0.000 0.431 151 E N 3.523 123.810 120.200 0.145 0.000 2.175 151 E HA 0.658 5.211 4.350 0.339 0.000 0.278 151 E C -1.570 175.125 176.600 0.157 0.000 0.969 151 E CA -0.429 56.015 56.400 0.073 0.000 0.796 151 E CB 1.881 31.623 29.700 0.070 0.000 1.104 151 E HN 0.483 nan 8.360 nan 0.000 0.395 152 V N 5.201 125.189 119.914 0.123 0.000 2.604 152 V HA 0.361 4.684 4.120 0.339 0.000 0.305 152 V C -0.096 176.166 176.094 0.281 0.000 1.043 152 V CA -0.830 61.620 62.300 0.251 0.000 0.888 152 V CB 1.535 33.530 31.823 0.288 0.000 0.995 152 V HN 0.621 nan 8.190 nan 0.000 0.429 153 V N 3.506 123.616 119.914 0.327 0.000 2.850 153 V HA 0.998 5.321 4.120 0.339 0.000 0.315 153 V C -0.350 176.027 176.094 0.472 0.000 1.064 153 V CA -0.646 61.871 62.300 0.361 0.000 0.979 153 V CB 1.787 33.768 31.823 0.264 0.000 1.039 153 V HN 1.092 nan 8.190 nan 0.000 0.452 154 V N 0.224 120.479 119.914 0.568 0.000 3.048 154 V HA 0.721 5.045 4.120 0.339 0.000 0.303 154 V C -0.884 175.638 176.094 0.712 0.000 1.214 154 V CA -0.543 62.130 62.300 0.622 0.000 0.984 154 V CB 1.474 33.646 31.823 0.581 0.000 1.054 154 V HN 1.212 nan 8.190 nan 0.000 0.430 155 D N 1.046 121.798 120.400 0.587 0.000 2.348 155 D HA 0.383 5.226 4.640 0.339 0.000 0.249 155 D C 0.336 176.966 176.300 0.550 0.000 1.110 155 D CA 0.014 54.332 54.000 0.531 0.000 0.967 155 D CB 0.984 41.842 40.800 0.096 0.000 1.139 155 D HN 0.774 nan 8.370 nan 0.000 0.466 156 D N -0.852 119.895 120.400 0.579 0.000 2.336 156 D HA -0.011 4.832 4.640 0.339 0.000 0.228 156 D C -0.142 176.435 176.300 0.462 0.000 1.120 156 D CA -0.428 53.925 54.000 0.588 0.000 0.839 156 D CB -0.313 40.941 40.800 0.757 0.000 0.932 156 D HN 0.249 nan 8.370 nan 0.000 0.509 157 R N 0.410 121.162 120.500 0.420 0.000 2.370 157 R HA 0.423 4.967 4.340 0.339 0.000 0.309 157 R C -0.264 176.403 176.300 0.612 0.000 1.059 157 R CA -0.085 56.275 56.100 0.433 0.000 0.981 157 R CB 0.716 31.222 30.300 0.342 0.000 0.972 157 R HN 0.142 nan 8.270 nan 0.000 0.437 158 L N 5.345 126.842 121.223 0.456 0.000 2.342 158 L HA 0.459 5.002 4.340 0.339 0.000 0.271 158 L C -2.251 174.596 176.870 -0.038 0.000 1.008 158 L CA -2.662 52.369 54.840 0.319 0.000 0.818 158 L CB 2.245 44.469 42.059 0.276 0.000 1.296 158 L HN 0.319 nan 8.230 nan 0.000 0.427 159 P HA 0.104 nan 4.420 nan 0.000 0.267 159 P C -0.844 176.126 177.300 -0.549 0.000 1.209 159 P CA -0.053 62.527 63.100 -0.867 0.000 0.763 159 P CB 0.691 31.748 31.700 -1.072 0.000 0.816 160 T N 0.348 114.641 114.554 -0.436 0.000 2.901 160 T HA 0.695 5.248 4.350 0.339 0.000 0.293 160 T C -1.110 173.417 174.700 -0.288 0.000 1.084 160 T CA -1.003 60.914 62.100 -0.305 0.000 1.008 160 T CB 2.000 70.775 68.868 -0.156 0.000 1.170 160 T HN 0.249 nan 8.240 nan 0.000 0.509 161 K N 0.663 120.918 120.400 -0.241 0.000 2.581 161 K HA 0.376 4.899 4.320 0.339 0.000 0.249 161 K C -1.105 175.404 176.600 -0.151 0.000 0.966 161 K CA -0.497 55.672 56.287 -0.197 0.000 0.811 161 K CB 0.849 33.212 32.500 -0.227 0.000 1.223 161 K HN 0.785 nan 8.250 nan 0.000 0.438 162 D N 3.266 123.599 120.400 -0.112 0.000 2.800 162 D HA -0.181 4.662 4.640 0.339 0.000 0.232 162 D C 0.583 176.832 176.300 -0.086 0.000 1.137 162 D CA 1.750 55.696 54.000 -0.090 0.000 0.718 162 D CB -1.175 39.568 40.800 -0.094 0.000 1.084 162 D HN 1.120 nan 8.370 nan 0.000 0.432 163 G N -0.353 108.399 108.800 -0.080 0.000 2.179 163 G HA2 -0.319 3.844 3.960 0.339 0.000 0.260 163 G HA3 -0.319 3.844 3.960 0.339 0.000 0.260 163 G C 0.045 174.900 174.900 -0.074 0.000 0.977 163 G CA 0.755 45.817 45.100 -0.064 0.000 0.641 163 G HN 0.517 nan 8.290 nan 0.000 0.533 164 E N -0.694 119.437 120.200 -0.115 0.000 2.343 164 E HA 0.574 5.127 4.350 0.339 0.000 0.270 164 E C 0.299 176.791 176.600 -0.179 0.000 0.895 164 E CA -1.168 55.148 56.400 -0.140 0.000 0.767 164 E CB 1.698 31.286 29.700 -0.187 0.000 1.248 164 E HN 0.174 nan 8.360 nan 0.000 0.440 165 L N 2.456 123.582 121.223 -0.161 0.000 2.559 165 L HA -0.107 4.436 4.340 0.339 0.000 0.282 165 L C 1.233 177.932 176.870 -0.285 0.000 1.232 165 L CA 0.138 54.876 54.840 -0.170 0.000 0.885 165 L CB 0.069 42.088 42.059 -0.066 0.000 1.131 165 L HN 0.548 nan 8.230 nan 0.000 0.498 166 L N 3.660 124.610 121.223 -0.454 0.000 2.202 166 L HA 0.128 4.671 4.340 0.339 0.000 0.205 166 L C 0.810 177.347 176.870 -0.554 0.000 1.083 166 L CA 1.394 55.850 54.840 -0.639 0.000 0.790 166 L CB 0.001 41.421 42.059 -1.064 0.000 0.942 166 L HN 0.330 nan 8.230 nan 0.000 0.452 167 F N -1.705 118.143 119.950 -0.170 0.000 2.589 167 F HA 0.333 5.061 4.527 0.336 0.000 0.207 167 F C 0.764 176.555 175.800 -0.014 0.000 1.028 167 F CA -0.728 57.195 58.000 -0.129 0.000 1.009 167 F CB -0.946 37.902 39.000 -0.253 0.000 2.173 167 F HN -0.489 nan 8.300 nan 0.000 0.637 168 V N 0.738 120.765 119.914 0.188 0.000 2.872 168 V HA 0.195 4.518 4.120 0.339 0.000 0.307 168 V C -0.747 175.333 176.094 -0.023 0.000 1.072 168 V CA 0.305 62.596 62.300 -0.015 0.000 1.148 168 V CB 0.024 31.788 31.823 -0.097 0.000 0.954 168 V HN 0.828 nan 8.190 nan 0.000 0.490 169 H N 2.010 120.988 119.070 -0.153 0.000 3.017 169 H HA 0.658 5.421 4.556 0.344 0.000 0.346 169 H C -0.626 174.556 175.328 -0.244 0.000 1.286 169 H CA -0.421 55.493 56.048 -0.222 0.000 1.120 169 H CB 1.264 30.908 29.762 -0.196 0.000 1.860 169 H HN 0.550 nan 8.280 nan 0.000 0.542 170 S N -0.367 115.215 115.700 -0.196 0.000 2.646 170 S HA 0.532 5.205 4.470 0.339 0.000 0.276 170 S C 1.397 175.965 174.600 -0.054 0.000 1.222 170 S CA -0.178 57.908 58.200 -0.190 0.000 1.014 170 S CB 0.776 63.844 63.200 -0.219 0.000 0.991 170 S HN 0.950 nan 8.310 nan 0.000 0.533 171 A N 2.460 125.253 122.820 -0.045 0.000 2.024 171 A HA 0.028 4.551 4.320 0.339 0.000 0.220 171 A C 0.821 178.397 177.584 -0.013 0.000 1.164 171 A CA 1.096 53.132 52.037 -0.001 0.000 0.643 171 A CB -0.333 18.668 19.000 0.001 0.000 0.806 171 A HN 0.772 nan 8.150 nan 0.000 0.451 172 E N 0.156 120.334 120.200 -0.037 0.000 2.105 172 E HA 0.282 4.835 4.350 0.339 0.000 0.285 172 E C 1.250 177.783 176.600 -0.111 0.000 1.055 172 E CA 0.327 56.699 56.400 -0.047 0.000 0.843 172 E CB 1.003 30.691 29.700 -0.021 0.000 1.067 172 E HN 0.302 nan 8.360 nan 0.000 0.398 173 G N 2.480 111.221 108.800 -0.098 0.000 2.499 173 G HA2 -0.226 3.937 3.960 0.339 0.000 0.221 173 G HA3 -0.226 3.937 3.960 0.339 0.000 0.221 173 G C 1.176 175.947 174.900 -0.215 0.000 1.109 173 G CA 0.435 45.447 45.100 -0.148 0.000 0.749 173 G HN 0.370 nan 8.290 nan 0.000 0.568 174 S N -0.527 115.093 115.700 -0.133 0.000 2.572 174 S HA 0.210 4.883 4.470 0.339 0.000 0.228 174 S C 0.317 174.886 174.600 -0.052 0.000 0.963 174 S CA -0.408 57.779 58.200 -0.022 0.000 0.939 174 S CB 0.480 63.727 63.200 0.078 0.000 0.804 174 S HN 0.629 nan 8.310 nan 0.000 0.480 175 E N 0.279 120.303 120.200 -0.293 0.000 2.156 175 E HA 0.317 4.870 4.350 0.339 0.000 0.279 175 E C -0.775 175.541 176.600 -0.472 0.000 0.965 175 E CA -0.405 55.913 56.400 -0.137 0.000 0.789 175 E CB 0.507 30.190 29.700 -0.030 0.000 1.098 175 E HN 0.220 nan 8.360 nan 0.000 0.397 176 F N 3.885 123.889 119.950 0.091 0.000 2.706 176 F HA 0.123 4.847 4.527 0.329 0.000 0.313 176 F C 1.368 177.132 175.800 -0.059 0.000 1.096 176 F CA -0.820 57.210 58.000 0.050 0.000 1.219 176 F CB 0.098 39.228 39.000 0.217 0.000 1.051 176 F HN 0.640 nan 8.300 nan 0.000 0.568 177 W N 1.046 122.224 121.300 -0.202 0.000 2.338 177 W HA -0.200 4.591 4.660 0.219 0.000 0.304 177 W C 1.839 178.271 176.519 -0.144 0.000 1.212 177 W CA 1.600 58.635 57.345 -0.518 0.000 1.264 177 W CB -1.520 27.336 29.460 -1.007 0.000 1.142 177 W HN 0.169 nan 8.180 nan 0.000 0.512 178 S N 1.655 116.541 115.700 -1.357 0.000 2.383 178 S HA 0.026 4.699 4.470 0.339 0.000 0.227 178 S C 2.239 176.564 174.600 -0.457 0.000 1.026 178 S CA 1.383 58.854 58.200 -1.214 0.000 0.981 178 S CB -0.988 61.335 63.200 -1.462 0.000 0.818 178 S HN 0.328 nan 8.310 nan 0.000 0.472 179 A N 2.131 124.795 122.820 -0.260 0.000 1.902 179 A HA 0.133 4.656 4.320 0.339 0.000 0.217 179 A C 2.299 179.966 177.584 0.138 0.000 1.181 179 A CA 1.419 53.463 52.037 0.012 0.000 0.623 179 A CB -0.838 18.245 19.000 0.139 0.000 0.818 179 A HN 0.539 nan 8.150 nan 0.000 0.443 180 L N -1.135 120.187 121.223 0.165 0.000 2.156 180 L HA -0.092 4.451 4.340 0.339 0.000 0.208 180 L C 2.481 179.308 176.870 -0.072 0.000 1.095 180 L CA 0.712 55.723 54.840 0.284 0.000 0.770 180 L CB -0.443 41.940 42.059 0.541 0.000 0.914 180 L HN 0.449 nan 8.230 nan 0.000 0.439 181 L N 0.250 121.182 121.223 -0.485 0.000 2.056 181 L HA -0.203 4.340 4.340 0.339 0.000 0.207 181 L C 2.445 179.235 176.870 -0.134 0.000 1.078 181 L CA 1.807 56.135 54.840 -0.853 0.000 0.749 181 L CB -0.597 41.179 42.059 -0.472 0.000 0.901 181 L HN 0.272 nan 8.230 nan 0.000 0.433 182 E N -0.453 119.742 120.200 -0.008 0.000 2.110 182 E HA -0.307 4.246 4.350 0.339 0.000 0.193 182 E C 2.231 178.905 176.600 0.123 0.000 0.988 182 E CA 1.367 57.832 56.400 0.109 0.000 0.804 182 E CB -0.102 29.657 29.700 0.098 0.000 0.745 182 E HN 0.547 nan 8.360 nan 0.000 0.458 183 K N 0.020 120.525 120.400 0.176 0.000 2.097 183 K HA -0.117 4.406 4.320 0.339 0.000 0.205 183 K C 2.027 178.640 176.600 0.023 0.000 1.050 183 K CA 1.060 57.437 56.287 0.150 0.000 0.938 183 K CB -0.147 32.620 32.500 0.444 0.000 0.718 183 K HN 0.145 nan 8.250 nan 0.000 0.442 184 A N 0.229 123.111 122.820 0.103 0.000 1.933 184 A HA -0.164 4.359 4.320 0.339 0.000 0.218 184 A C 1.886 179.445 177.584 -0.042 0.000 1.175 184 A CA 1.225 53.347 52.037 0.142 0.000 0.628 184 A CB -0.794 18.407 19.000 0.336 0.000 0.814 184 A HN 0.419 nan 8.150 nan 0.000 0.444 185 Y N -0.081 120.150 120.300 -0.115 0.000 2.181 185 Y HA -0.094 4.446 4.550 -0.017 0.000 0.288 185 Y C 2.898 178.591 175.900 -0.345 0.000 1.146 185 Y CA 0.925 58.795 58.100 -0.383 0.000 1.164 185 Y CB -0.493 37.789 38.460 -0.297 0.000 0.982 185 Y HN 0.336 nan 8.280 nan 0.000 0.515 186 A N -0.018 122.677 122.820 -0.207 0.000 1.902 186 A HA -0.240 4.283 4.320 0.339 0.000 0.217 186 A C 2.260 179.547 177.584 -0.496 0.000 1.181 186 A CA 1.952 53.778 52.037 -0.352 0.000 0.623 186 A CB -0.652 17.849 19.000 -0.833 0.000 0.818 186 A HN 0.442 nan 8.150 nan 0.000 0.443 187 K N -0.420 119.456 120.400 -0.873 0.000 2.002 187 K HA -0.072 4.452 4.320 0.339 0.000 0.209 187 K C 1.905 178.165 176.600 -0.566 0.000 1.048 187 K CA 1.663 57.157 56.287 -1.321 0.000 0.930 187 K CB -0.314 31.565 32.500 -1.036 0.000 0.714 187 K HN 0.437 nan 8.250 nan 0.000 0.438 188 I N 1.238 121.511 120.570 -0.495 0.000 2.454 188 I HA -0.233 4.140 4.170 0.339 0.000 0.254 188 I C 0.596 176.540 176.117 -0.290 0.000 1.156 188 I CA 1.366 62.320 61.300 -0.576 0.000 1.433 188 I CB -0.045 37.528 38.000 -0.711 0.000 1.082 188 I HN 0.302 nan 8.210 nan 0.000 0.432 189 N N 0.154 118.741 118.700 -0.188 0.000 2.336 189 N HA 0.137 5.080 4.740 0.339 0.000 0.189 189 N C 1.009 176.544 175.510 0.041 0.000 1.113 189 N CA 0.780 53.806 53.050 -0.040 0.000 0.858 189 N CB 0.911 39.423 38.487 0.041 0.000 0.970 189 N HN 0.464 nan 8.380 nan 0.000 0.471 190 G N -0.294 108.526 108.800 0.033 0.000 2.308 190 G HA2 -0.274 3.890 3.960 0.339 0.000 0.221 190 G HA3 -0.274 3.890 3.960 0.339 0.000 0.221 190 G C 0.161 175.277 174.900 0.360 0.000 1.032 190 G CA 0.001 45.209 45.100 0.179 0.000 0.623 190 G HN 0.641 nan 8.290 nan 0.000 0.506 191 C N -3.728 115.766 119.300 0.323 0.000 3.197 191 C HA 0.630 5.293 4.460 0.339 0.000 0.343 191 C C 0.875 176.025 174.990 0.267 0.000 1.291 191 C CA -0.539 58.748 59.018 0.448 0.000 1.191 191 C CB -0.127 27.871 27.740 0.431 0.000 1.444 191 C HN 0.401 nan 8.230 nan 0.000 0.468 192 Y N 0.456 120.906 120.300 0.250 0.000 2.165 192 Y HA -0.084 4.664 4.550 0.330 0.000 0.286 192 Y C 2.565 178.420 175.900 -0.075 0.000 1.155 192 Y CA 2.488 60.580 58.100 -0.013 0.000 1.164 192 Y CB -0.114 38.177 38.460 -0.282 0.000 0.978 192 Y HN 0.893 nan 8.280 nan 0.000 0.513 193 E N -0.206 120.066 120.200 0.120 0.000 2.209 193 E HA -0.215 4.338 4.350 0.339 0.000 0.196 193 E C 2.171 178.850 176.600 0.132 0.000 0.993 193 E CA 0.746 57.143 56.400 -0.006 0.000 0.819 193 E CB -0.174 29.335 29.700 -0.318 0.000 0.745 193 E HN 0.452 nan 8.360 nan 0.000 0.477 194 A N 0.404 123.380 122.820 0.260 0.000 2.172 194 A HA -0.080 4.443 4.320 0.339 0.000 0.216 194 A C 1.899 179.626 177.584 0.238 0.000 1.154 194 A CA 0.595 52.804 52.037 0.288 0.000 0.701 194 A CB -0.287 18.869 19.000 0.260 0.000 0.789 194 A HN 0.256 nan 8.150 nan 0.000 0.465 195 L N -0.958 120.375 121.223 0.184 0.000 2.492 195 L HA 0.071 4.614 4.340 0.339 0.000 0.223 195 L C 1.448 178.425 176.870 0.179 0.000 1.132 195 L CA 0.109 55.057 54.840 0.180 0.000 0.850 195 L CB -0.174 41.882 42.059 -0.004 0.000 0.966 195 L HN 0.371 nan 8.230 nan 0.000 0.454 196 S N -0.903 114.889 115.700 0.153 0.000 2.738 196 S HA 0.723 5.396 4.470 0.339 0.000 0.284 196 S C 0.191 174.903 174.600 0.186 0.000 1.146 196 S CA 0.247 58.535 58.200 0.147 0.000 0.997 196 S CB 1.325 64.576 63.200 0.084 0.000 1.081 196 S HN 0.438 nan 8.310 nan 0.000 0.553 203 G N -0.041 107.840 108.800 -1.531 0.000 2.335 203 G HA2 0.244 4.407 3.960 0.339 0.000 0.592 203 G HA3 0.244 4.407 3.960 0.339 0.000 0.592 203 G C 0.227 175.127 174.900 0.001 0.000 1.442 203 G CA -0.150 44.468 45.100 -0.804 0.000 0.976 203 G HN 0.859 nan 8.290 nan 0.000 0.652 204 F N 0.698 120.680 119.950 0.054 0.000 2.416 204 F HA -0.020 4.727 4.527 0.366 0.000 0.296 204 F C 2.897 178.746 175.800 0.082 0.000 1.099 204 F CA 0.690 58.816 58.000 0.210 0.000 1.427 204 F CB 0.159 39.242 39.000 0.138 0.000 1.079 204 F HN 0.734 nan 8.300 nan 0.000 0.536 205 E N 1.003 121.294 120.200 0.152 0.000 2.132 205 E HA -0.332 4.221 4.350 0.339 0.000 0.218 205 E C 1.021 177.575 176.600 -0.077 0.000 1.058 205 E CA 2.248 58.662 56.400 0.023 0.000 0.882 205 E CB -1.138 28.557 29.700 -0.008 0.000 0.774 205 E HN 0.307 nan 8.360 nan 0.000 0.467 206 D N -0.273 119.960 120.400 -0.279 0.000 2.351 206 D HA -0.047 4.796 4.640 0.339 0.000 0.216 206 D C 1.225 177.147 176.300 -0.630 0.000 0.968 206 D CA 0.740 54.427 54.000 -0.521 0.000 0.899 206 D CB -0.282 40.036 40.800 -0.804 0.000 0.907 206 D HN 0.367 nan 8.370 nan 0.000 0.514 207 F N -0.855 119.132 119.950 0.061 0.000 2.728 207 F HA 0.162 4.905 4.527 0.361 0.000 0.314 207 F C 1.270 177.151 175.800 0.136 0.000 1.094 207 F CA -0.240 57.792 58.000 0.054 0.000 1.217 207 F CB 0.432 39.350 39.000 -0.136 0.000 1.056 207 F HN -0.218 nan 8.300 nan 0.000 0.577 208 T N -2.412 112.268 114.554 0.209 0.000 2.724 208 T HA 0.839 5.392 4.350 0.339 0.000 0.274 208 T C 0.231 174.940 174.700 0.015 0.000 0.984 208 T CA -0.442 61.752 62.100 0.157 0.000 1.024 208 T CB 1.484 70.428 68.868 0.126 0.000 1.320 208 T HN 0.001 nan 8.240 nan 0.000 0.555 209 G N -1.701 107.024 108.800 -0.125 0.000 3.122 209 G HA2 0.682 4.845 3.960 0.339 0.000 0.180 209 G HA3 0.682 4.845 3.960 0.339 0.000 0.180 209 G C 0.592 175.253 174.900 -0.398 0.000 1.279 209 G CA -0.283 44.550 45.100 -0.444 0.000 0.987 209 G HN 1.722 nan 8.290 nan 0.000 0.589 210 G N -2.119 106.338 108.800 -0.571 0.000 2.740 210 G HA2 0.321 4.484 3.960 0.339 0.000 0.250 210 G HA3 0.321 4.484 3.960 0.339 0.000 0.250 210 G C 0.145 174.933 174.900 -0.187 0.000 1.358 210 G CA 0.276 45.180 45.100 -0.325 0.000 0.897 210 G HN 1.999 nan 8.290 nan 0.000 0.567 211 I N -0.629 119.869 120.570 -0.119 0.000 2.385 211 I HA 0.907 5.280 4.170 0.339 0.000 0.294 211 I C 0.940 177.019 176.117 -0.063 0.000 0.988 211 I CA -0.101 61.149 61.300 -0.082 0.000 1.265 211 I CB 0.947 38.908 38.000 -0.065 0.000 1.388 211 I HN 2.397 nan 8.210 nan 0.000 0.480 212 A N 4.167 126.947 122.820 -0.066 0.000 2.304 212 A HA 0.754 5.277 4.320 0.339 0.000 0.323 212 A C -0.226 177.274 177.584 -0.139 0.000 1.195 212 A CA -0.476 51.492 52.037 -0.116 0.000 0.826 212 A CB 0.271 19.185 19.000 -0.143 0.000 1.184 212 A HN 0.904 nan 8.150 nan 0.000 0.496 213 E N 1.215 121.294 120.200 -0.202 0.000 2.171 213 E HA 0.401 4.954 4.350 0.339 0.000 0.271 213 E C -1.566 174.789 176.600 -0.408 0.000 0.916 213 E CA -0.130 56.129 56.400 -0.235 0.000 0.774 213 E CB 1.524 31.110 29.700 -0.190 0.000 1.128 213 E HN 0.704 nan 8.360 nan 0.000 0.403 214 W N 1.875 122.953 121.300 -0.370 0.000 2.516 214 W HA 0.445 5.309 4.660 0.340 0.000 0.343 214 W C -0.712 175.493 176.519 -0.522 0.000 1.094 214 W CA -0.280 56.891 57.345 -0.289 0.000 1.250 214 W CB 0.951 30.305 29.460 -0.176 0.000 1.308 214 W HN 0.457 nan 8.180 nan 0.000 0.588 215 Y N 0.569 121.041 120.300 0.287 0.000 2.421 215 Y HA 0.205 4.957 4.550 0.336 0.000 0.339 215 Y C -0.256 175.751 175.900 0.178 0.000 0.996 215 Y CA -1.449 56.763 58.100 0.186 0.000 1.046 215 Y CB 1.856 40.405 38.460 0.148 0.000 1.226 215 Y HN 0.330 nan 8.280 nan 0.000 0.445 216 E N 3.173 123.520 120.200 0.244 0.000 2.089 216 E HA 0.174 4.727 4.350 0.339 0.000 0.284 216 E C -0.045 176.629 176.600 0.122 0.000 1.023 216 E CA -0.361 56.127 56.400 0.147 0.000 0.819 216 E CB 0.701 30.448 29.700 0.078 0.000 1.076 216 E HN 0.690 nan 8.360 nan 0.000 0.396 217 L N 4.427 125.696 121.223 0.077 0.000 2.349 217 L HA -0.117 4.426 4.340 0.339 0.000 0.220 217 L C 2.156 179.003 176.870 -0.038 0.000 1.130 217 L CA 1.210 56.042 54.840 -0.014 0.000 0.791 217 L CB -0.884 41.083 42.059 -0.153 0.000 0.918 217 L HN 0.494 nan 8.230 nan 0.000 0.444 218 R N 0.461 120.953 120.500 -0.013 0.000 2.115 218 R HA 0.011 4.555 4.340 0.339 0.000 0.226 218 R C 0.432 176.733 176.300 0.001 0.000 1.100 218 R CA 1.105 57.192 56.100 -0.022 0.000 0.980 218 R CB 0.142 30.432 30.300 -0.016 0.000 0.875 218 R HN 0.191 nan 8.270 nan 0.000 0.445 219 K N 0.852 121.270 120.400 0.032 0.000 2.842 219 K HA 0.276 4.799 4.320 0.339 0.000 0.176 219 K C -2.546 174.108 176.600 0.090 0.000 1.080 219 K CA -1.485 54.832 56.287 0.049 0.000 0.954 219 K CB 1.991 34.518 32.500 0.044 0.000 1.203 219 K HN 0.100 nan 8.250 nan 0.000 0.611 220 P HA 0.277 nan 4.420 nan 0.000 0.282 220 P C -2.586 174.802 177.300 0.147 0.000 1.249 220 P CA -1.434 61.752 63.100 0.143 0.000 0.806 220 P CB 0.485 32.258 31.700 0.121 0.000 0.984 221 P HA 0.102 nan 4.420 nan 0.000 0.269 221 P C -1.492 175.884 177.300 0.128 0.000 1.215 221 P CA -1.096 62.094 63.100 0.150 0.000 0.780 221 P CB -0.489 31.317 31.700 0.176 0.000 0.898 222 P HA -0.161 nan 4.420 nan 0.000 0.218 222 P C 0.343 177.706 177.300 0.104 0.000 1.148 222 P CA 1.548 64.707 63.100 0.098 0.000 0.822 222 P CB -0.040 31.703 31.700 0.072 0.000 0.784 223 N N -0.257 118.495 118.700 0.086 0.000 2.380 223 N HA 0.020 4.963 4.740 0.339 0.000 0.255 223 N C 1.233 176.771 175.510 0.047 0.000 1.158 223 N CA -0.352 52.739 53.050 0.067 0.000 0.878 223 N CB -0.570 37.943 38.487 0.043 0.000 1.138 223 N HN 0.004 nan 8.380 nan 0.000 0.509 224 L N 0.094 121.370 121.223 0.090 0.000 2.042 224 L HA 0.028 4.571 4.340 0.339 0.000 0.210 224 L C 1.865 178.696 176.870 -0.064 0.000 1.076 224 L CA 1.455 56.316 54.840 0.035 0.000 0.749 224 L CB -0.828 41.351 42.059 0.200 0.000 0.893 224 L HN 0.199 nan 8.230 nan 0.000 0.432 225 F N 0.113 119.879 119.950 -0.307 0.000 2.095 225 F HA -0.294 4.437 4.527 0.341 0.000 0.298 225 F C 2.313 177.901 175.800 -0.353 0.000 1.104 225 F CA 1.808 59.413 58.000 -0.658 0.000 1.232 225 F CB -0.064 38.446 39.000 -0.817 0.000 0.987 225 F HN 0.016 nan 8.300 nan 0.000 0.475 226 K N 0.701 121.031 120.400 -0.116 0.000 2.026 226 K HA -0.123 4.400 4.320 0.339 0.000 0.208 226 K C 1.962 178.452 176.600 -0.184 0.000 1.048 226 K CA 1.787 57.995 56.287 -0.130 0.000 0.929 226 K CB -0.661 31.821 32.500 -0.029 0.000 0.713 226 K HN 0.334 nan 8.250 nan 0.000 0.439 227 I N 0.281 120.759 120.570 -0.154 0.000 2.208 227 I HA -0.315 4.059 4.170 0.339 0.000 0.245 227 I C 2.015 178.009 176.117 -0.205 0.000 1.097 227 I CA 1.307 62.520 61.300 -0.145 0.000 1.363 227 I CB -0.281 37.631 38.000 -0.147 0.000 1.051 227 I HN 0.114 nan 8.210 nan 0.000 0.413 228 I N 0.154 120.541 120.570 -0.305 0.000 2.179 228 I HA -0.319 4.054 4.170 0.339 0.000 0.242 228 I C 2.663 178.569 176.117 -0.352 0.000 1.088 228 I CA 1.467 62.563 61.300 -0.341 0.000 1.357 228 I CB -0.403 37.327 38.000 -0.449 0.000 1.051 228 I HN 0.295 nan 8.210 nan 0.000 0.409 229 Q N 0.538 120.066 119.800 -0.453 0.000 2.061 229 Q HA -0.285 4.258 4.340 0.339 0.000 0.204 229 Q C 2.285 178.161 176.000 -0.207 0.000 0.984 229 Q CA 1.738 57.323 55.803 -0.364 0.000 0.846 229 Q CB -0.195 28.313 28.738 -0.384 0.000 0.902 229 Q HN 0.385 nan 8.270 nan 0.000 0.421 230 K N 0.299 120.600 120.400 -0.166 0.000 2.057 230 K HA -0.149 4.375 4.320 0.339 0.000 0.207 230 K C 2.004 178.556 176.600 -0.080 0.000 1.049 230 K CA 1.129 57.357 56.287 -0.098 0.000 0.931 230 K CB -0.113 32.344 32.500 -0.072 0.000 0.714 230 K HN 0.173 nan 8.250 nan 0.000 0.440 231 A N 1.129 123.893 122.820 -0.092 0.000 1.898 231 A HA -0.106 4.417 4.320 0.339 0.000 0.216 231 A C 2.086 179.631 177.584 -0.065 0.000 1.181 231 A CA 1.164 53.165 52.037 -0.060 0.000 0.620 231 A CB -0.531 18.435 19.000 -0.057 0.000 0.819 231 A HN 0.303 nan 8.150 nan 0.000 0.442 232 L N -0.624 120.535 121.223 -0.105 0.000 2.017 232 L HA -0.212 4.331 4.340 0.339 0.000 0.208 232 L C 2.611 179.438 176.870 -0.073 0.000 1.073 232 L CA 1.755 56.534 54.840 -0.102 0.000 0.745 232 L CB -0.630 41.340 42.059 -0.148 0.000 0.894 232 L HN 0.471 nan 8.230 nan 0.000 0.432 233 E N 0.490 120.645 120.200 -0.075 0.000 2.160 233 E HA -0.265 4.288 4.350 0.339 0.000 0.195 233 E C 1.860 178.442 176.600 -0.031 0.000 0.991 233 E CA 1.509 57.879 56.400 -0.051 0.000 0.810 233 E CB -0.060 29.608 29.700 -0.053 0.000 0.742 233 E HN 0.522 nan 8.360 nan 0.000 0.466 234 K N -0.552 119.833 120.400 -0.025 0.000 2.444 234 K HA 0.141 4.664 4.320 0.339 0.000 0.193 234 K C 1.090 177.695 176.600 0.008 0.000 1.024 234 K CA 0.741 57.025 56.287 -0.005 0.000 1.077 234 K CB 0.548 33.049 32.500 0.002 0.000 0.833 234 K HN 0.096 nan 8.250 nan 0.000 0.517 235 G N 0.241 109.039 108.800 -0.002 0.000 2.141 235 G HA2 -0.267 3.896 3.960 0.339 0.000 0.231 235 G HA3 -0.267 3.896 3.960 0.339 0.000 0.231 235 G C -0.091 174.823 174.900 0.024 0.000 0.984 235 G CA 0.123 45.229 45.100 0.010 0.000 0.660 235 G HN 0.349 nan 8.290 nan 0.000 0.525 236 S N -0.405 115.306 115.700 0.018 0.000 2.608 236 S HA 0.633 5.306 4.470 0.339 0.000 0.261 236 S C 0.662 175.279 174.600 0.029 0.000 1.314 236 S CA -0.175 58.045 58.200 0.034 0.000 0.992 236 S CB 0.860 64.078 63.200 0.031 0.000 0.935 236 S HN 0.457 nan 8.310 nan 0.000 0.564 237 L N 1.841 123.098 121.223 0.057 0.000 2.282 237 L HA 0.511 5.054 4.340 0.339 0.000 0.288 237 L C -1.257 175.771 176.870 0.262 0.000 1.033 237 L CA -0.642 54.233 54.840 0.059 0.000 0.807 237 L CB 0.540 42.538 42.059 -0.101 0.000 1.209 237 L HN 0.326 nan 8.230 nan 0.000 0.423 238 L N 2.856 124.234 121.223 0.258 0.000 2.362 238 L HA 0.846 5.389 4.340 0.339 0.000 0.275 238 L C 0.279 177.344 176.870 0.324 0.000 0.998 238 L CA -0.016 54.974 54.840 0.250 0.000 0.820 238 L CB 2.014 44.091 42.059 0.029 0.000 1.270 238 L HN 0.628 nan 8.230 nan 0.000 0.415 239 G N 0.746 109.635 108.800 0.147 0.000 2.612 239 G HA2 0.724 4.887 3.960 0.339 0.000 0.298 239 G HA3 0.724 4.887 3.960 0.339 0.000 0.298 239 G C -1.265 173.598 174.900 -0.063 0.000 1.336 239 G CA -0.595 44.491 45.100 -0.024 0.000 0.953 239 G HN 0.875 nan 8.290 nan 0.000 0.482 240 C N -0.274 118.966 119.300 -0.100 0.000 3.171 240 C HA 1.001 5.665 4.460 0.339 0.000 0.308 240 C C -0.036 175.044 174.990 0.151 0.000 1.334 240 C CA -0.510 58.554 59.018 0.077 0.000 1.473 240 C CB 1.145 28.883 27.740 -0.003 0.000 1.866 240 C HN 1.578 nan 8.230 nan 0.000 0.465 241 S N 0.143 116.093 115.700 0.417 0.000 2.615 241 S HA 0.773 5.446 4.470 0.339 0.000 0.269 241 S C -1.446 173.397 174.600 0.406 0.000 1.161 241 S CA -0.741 57.747 58.200 0.481 0.000 0.817 241 S CB 0.732 64.210 63.200 0.464 0.000 1.131 241 S HN 0.920 nan 8.310 nan 0.000 0.467 242 I N 1.805 122.517 120.570 0.236 0.000 2.378 242 I HA 0.355 4.728 4.170 0.339 0.000 0.291 242 I C -0.691 175.493 176.117 0.111 0.000 0.992 242 I CA -0.697 60.645 61.300 0.070 0.000 1.154 242 I CB 1.298 39.253 38.000 -0.074 0.000 1.315 242 I HN 0.585 nan 8.210 nan 0.000 0.448 243 D N 6.482 126.931 120.400 0.082 0.000 2.400 243 D HA 0.260 5.103 4.640 0.339 0.000 0.238 243 D C -0.045 176.290 176.300 0.059 0.000 1.157 243 D CA 0.308 54.351 54.000 0.072 0.000 0.889 243 D CB 1.089 41.911 40.800 0.037 0.000 1.199 243 D HN 0.408 nan 8.370 nan 0.000 0.436 244 I N -2.248 118.359 120.570 0.062 0.000 2.441 244 I HA 0.302 4.675 4.170 0.339 0.000 0.295 244 I C 0.949 177.089 176.117 0.038 0.000 0.994 244 I CA -0.751 60.583 61.300 0.055 0.000 1.144 244 I CB 1.864 39.907 38.000 0.072 0.000 1.314 244 I HN 0.054 nan 8.210 nan 0.000 0.445 245 T N 3.207 117.780 114.554 0.031 0.000 2.643 245 T HA -0.067 4.486 4.350 0.339 0.000 0.264 245 T C 0.895 175.609 174.700 0.023 0.000 1.045 245 T CA 1.833 63.946 62.100 0.022 0.000 1.155 245 T CB -0.255 68.624 68.868 0.019 0.000 0.863 245 T HN 0.884 nan 8.240 nan 0.000 0.420 246 S N -0.645 115.073 115.700 0.030 0.000 2.704 246 S HA 0.771 5.444 4.470 0.339 0.000 0.296 246 S C 1.153 175.778 174.600 0.041 0.000 1.138 246 S CA -0.401 57.818 58.200 0.031 0.000 0.875 246 S CB 1.625 64.841 63.200 0.026 0.000 1.151 246 S HN 0.205 nan 8.310 nan 0.000 0.500 247 A N 0.381 123.226 122.820 0.041 0.000 2.070 247 A HA 0.250 4.773 4.320 0.339 0.000 0.220 247 A C 2.114 179.729 177.584 0.052 0.000 1.159 247 A CA 1.651 53.718 52.037 0.050 0.000 0.656 247 A CB -1.434 17.594 19.000 0.047 0.000 0.800 247 A HN 1.367 nan 8.150 nan 0.000 0.453 248 A N -0.724 122.123 122.820 0.044 0.000 2.067 248 A HA -0.048 4.475 4.320 0.339 0.000 0.217 248 A C 1.709 179.323 177.584 0.049 0.000 1.156 248 A CA 1.557 53.620 52.037 0.043 0.000 0.683 248 A CB -0.309 18.712 19.000 0.034 0.000 0.808 248 A HN 0.394 nan 8.150 nan 0.000 0.455 249 D N -0.320 120.110 120.400 0.051 0.000 2.349 249 D HA 0.024 4.867 4.640 0.339 0.000 0.224 249 D C 0.681 177.024 176.300 0.072 0.000 1.029 249 D CA 0.340 54.373 54.000 0.056 0.000 0.879 249 D CB -0.152 40.678 40.800 0.049 0.000 0.906 249 D HN 0.231 nan 8.370 nan 0.000 0.528 250 S N 0.499 116.246 115.700 0.079 0.000 2.515 250 S HA -0.043 4.630 4.470 0.339 0.000 0.285 250 S C 0.461 175.127 174.600 0.108 0.000 1.265 250 S CA 0.210 58.470 58.200 0.100 0.000 1.079 250 S CB -0.067 63.194 63.200 0.102 0.000 0.877 250 S HN 0.290 nan 8.310 nan 0.000 0.493 251 E N 0.454 120.724 120.200 0.117 0.000 3.070 251 E HA -0.239 4.314 4.350 0.339 0.000 0.285 251 E C 0.169 176.839 176.600 0.117 0.000 0.972 251 E CA 0.560 57.029 56.400 0.114 0.000 0.915 251 E CB -1.968 27.840 29.700 0.179 0.000 1.466 251 E HN 0.809 nan 8.360 nan 0.000 0.432 252 A N 0.633 123.509 122.820 0.094 0.000 2.445 252 A HA 0.411 4.934 4.320 0.339 0.000 0.242 252 A C 0.468 178.103 177.584 0.086 0.000 1.075 252 A CA -0.099 51.990 52.037 0.087 0.000 0.777 252 A CB 0.732 19.774 19.000 0.070 0.000 1.013 252 A HN 0.083 nan 8.150 nan 0.000 0.493 253 V N 2.816 122.786 119.914 0.093 0.000 2.394 253 V HA 0.410 4.733 4.120 0.339 0.000 0.282 253 V C 1.020 177.163 176.094 0.081 0.000 1.031 253 V CA 0.009 62.364 62.300 0.091 0.000 0.881 253 V CB 1.049 32.939 31.823 0.112 0.000 0.982 253 V HN 1.149 nan 8.190 nan 0.000 0.451 254 T N 1.346 115.945 114.554 0.075 0.000 2.732 254 T HA 0.149 4.702 4.350 0.339 0.000 0.287 254 T C 1.073 175.842 174.700 0.115 0.000 0.993 254 T CA 0.180 62.336 62.100 0.093 0.000 0.966 254 T CB 0.519 69.439 68.868 0.087 0.000 1.047 254 T HN 0.575 nan 8.240 nan 0.000 0.527 255 Y N 1.023 121.317 120.300 -0.011 0.000 2.128 255 Y HA -0.156 4.598 4.550 0.339 0.000 0.284 255 Y C 2.360 178.200 175.900 -0.100 0.000 1.154 255 Y CA 1.261 59.337 58.100 -0.041 0.000 1.149 255 Y CB -0.070 38.373 38.460 -0.028 0.000 0.976 255 Y HN 0.567 nan 8.280 nan 0.000 0.505 256 Q N 0.820 120.490 119.800 -0.217 0.000 2.253 256 Q HA 0.044 4.588 4.340 0.339 0.000 0.210 256 Q C -0.185 175.649 176.000 -0.276 0.000 0.907 256 Q CA 0.271 55.794 55.803 -0.467 0.000 0.948 256 Q CB 0.269 28.628 28.738 -0.632 0.000 1.033 256 Q HN 0.163 nan 8.270 nan 0.000 0.471 257 K N -0.506 119.817 120.400 -0.128 0.000 3.117 257 K HA -0.169 4.355 4.320 0.339 0.000 0.269 257 K C -1.079 175.543 176.600 0.037 0.000 1.098 257 K CA 0.448 56.712 56.287 -0.039 0.000 0.785 257 K CB -1.907 30.546 32.500 -0.077 0.000 1.242 257 K HN 0.309 nan 8.250 nan 0.000 0.491 258 L N -0.412 120.847 121.223 0.060 0.000 2.352 258 L HA 0.571 5.115 4.340 0.339 0.000 0.269 258 L C 0.291 177.224 176.870 0.105 0.000 1.034 258 L CA -1.433 53.465 54.840 0.098 0.000 0.806 258 L CB 1.586 43.627 42.059 -0.029 0.000 1.244 258 L HN -0.197 nan 8.230 nan 0.000 0.447 259 V N 1.837 121.871 119.914 0.200 0.000 2.384 259 V HA 0.299 4.622 4.120 0.339 0.000 0.287 259 V C -0.023 176.161 176.094 0.149 0.000 1.020 259 V CA -0.963 61.375 62.300 0.064 0.000 0.850 259 V CB 1.396 33.023 31.823 -0.326 0.000 0.987 259 V HN 0.657 nan 8.190 nan 0.000 0.436 260 K N 2.601 123.056 120.400 0.092 0.000 2.154 260 K HA 0.528 5.052 4.320 0.339 0.000 0.264 260 K C 1.104 177.794 176.600 0.151 0.000 1.008 260 K CA 0.206 56.557 56.287 0.106 0.000 0.937 260 K CB 0.816 33.359 32.500 0.071 0.000 1.002 260 K HN 1.056 nan 8.250 nan 0.000 0.469 261 G N 1.986 110.892 108.800 0.176 0.000 2.305 261 G HA2 -0.279 3.885 3.960 0.339 0.000 0.287 261 G HA3 -0.279 3.885 3.960 0.339 0.000 0.287 261 G C -0.644 174.410 174.900 0.256 0.000 1.036 261 G CA 0.675 45.901 45.100 0.210 0.000 0.887 261 G HN 0.777 nan 8.290 nan 0.000 0.505 262 H N -0.508 118.615 119.070 0.088 0.000 2.782 262 H HA 0.673 5.433 4.556 0.340 0.000 0.347 262 H C 0.140 175.365 175.328 -0.172 0.000 1.038 262 H CA 0.254 56.252 56.048 -0.082 0.000 1.255 262 H CB 1.160 30.777 29.762 -0.241 0.000 1.623 262 H HN 0.633 nan 8.280 nan 0.000 0.525 263 A N 4.493 126.804 122.820 -0.848 0.000 2.425 263 A HA 0.420 4.943 4.320 0.339 0.000 0.249 263 A C -1.188 175.855 177.584 -0.900 0.000 1.084 263 A CA 0.069 51.425 52.037 -1.134 0.000 0.781 263 A CB -0.175 17.661 19.000 -1.941 0.000 1.019 263 A HN 0.684 nan 8.150 nan 0.000 0.490 264 Y N 0.515 120.464 120.300 -0.586 0.000 2.499 264 Y HA 0.428 5.183 4.550 0.342 0.000 0.347 264 Y C 0.644 176.356 175.900 -0.313 0.000 0.987 264 Y CA -0.362 57.519 58.100 -0.366 0.000 1.044 264 Y CB 2.424 40.756 38.460 -0.213 0.000 1.245 264 Y HN 0.638 nan 8.280 nan 0.000 0.461 265 S N 1.360 117.003 115.700 -0.095 0.000 2.554 265 S HA 0.461 5.134 4.470 0.339 0.000 0.278 265 S C -0.719 173.787 174.600 -0.156 0.000 1.242 265 S CA -0.767 57.387 58.200 -0.076 0.000 1.051 265 S CB 1.127 64.266 63.200 -0.103 0.000 0.986 265 S HN 0.336 nan 8.310 nan 0.000 0.502 266 V N 3.275 123.101 119.914 -0.148 0.000 2.350 266 V HA 0.306 4.629 4.120 0.339 0.000 0.276 266 V C 1.173 177.119 176.094 -0.247 0.000 1.028 266 V CA -0.279 61.860 62.300 -0.268 0.000 0.860 266 V CB 0.777 32.447 31.823 -0.254 0.000 0.990 266 V HN 1.144 nan 8.190 nan 0.000 0.453 267 T N 0.531 114.889 114.554 -0.327 0.000 3.044 267 T HA 0.487 5.040 4.350 0.339 0.000 0.260 267 T C 0.563 175.077 174.700 -0.310 0.000 1.019 267 T CA 0.378 62.308 62.100 -0.283 0.000 0.921 267 T CB 0.589 69.291 68.868 -0.276 0.000 1.053 267 T HN 0.927 nan 8.240 nan 0.000 0.533 268 G N -0.153 108.407 108.800 -0.400 0.000 2.601 268 G HA2 0.674 4.837 3.960 0.339 0.000 0.291 268 G HA3 0.674 4.837 3.960 0.339 0.000 0.291 268 G C -2.000 172.722 174.900 -0.296 0.000 1.456 268 G CA -0.420 44.477 45.100 -0.339 0.000 0.804 268 G HN 0.815 nan 8.290 nan 0.000 0.499 269 A N 0.695 123.462 122.820 -0.089 0.000 2.500 269 A HA 0.751 5.274 4.320 0.339 0.000 0.288 269 A C -1.222 176.417 177.584 0.090 0.000 1.045 269 A CA -0.567 51.422 52.037 -0.080 0.000 0.830 269 A CB 1.646 20.297 19.000 -0.581 0.000 1.337 269 A HN 0.512 nan 8.150 nan 0.000 0.400 270 E N 1.080 121.488 120.200 0.346 0.000 2.356 270 E HA 0.359 4.912 4.350 0.339 0.000 0.275 270 E C -1.254 175.466 176.600 0.200 0.000 0.904 270 E CA -0.537 55.994 56.400 0.218 0.000 0.757 270 E CB 2.641 32.392 29.700 0.085 0.000 1.232 270 E HN 0.749 nan 8.360 nan 0.000 0.442 271 E N 1.869 122.131 120.200 0.103 0.000 2.113 271 E HA 0.391 4.945 4.350 0.339 0.000 0.273 271 E C -0.557 175.979 176.600 -0.106 0.000 0.924 271 E CA -0.670 55.688 56.400 -0.069 0.000 0.764 271 E CB 1.157 30.814 29.700 -0.071 0.000 1.104 271 E HN 0.341 nan 8.360 nan 0.000 0.406 272 V N 1.337 121.137 119.914 -0.190 0.000 2.994 272 V HA 0.522 4.845 4.120 0.339 0.000 0.318 272 V C -0.217 175.802 176.094 -0.124 0.000 1.085 272 V CA -0.918 61.285 62.300 -0.162 0.000 0.998 272 V CB 1.800 33.482 31.823 -0.236 0.000 1.063 272 V HN 0.709 nan 8.190 nan 0.000 0.447 273 E N 2.084 122.246 120.200 -0.065 0.000 2.046 273 E HA 0.334 4.887 4.350 0.339 0.000 0.279 273 E C -0.906 175.695 176.600 0.001 0.000 0.989 273 E CA 0.070 56.452 56.400 -0.030 0.000 0.798 273 E CB 1.355 31.048 29.700 -0.013 0.000 1.086 273 E HN 0.886 nan 8.360 nan 0.000 0.399 274 S N 3.367 119.079 115.700 0.019 0.000 2.566 274 S HA 0.220 4.893 4.470 0.339 0.000 0.324 274 S C -0.159 174.478 174.600 0.060 0.000 1.081 274 S CA -0.210 58.041 58.200 0.085 0.000 1.105 274 S CB 0.248 63.569 63.200 0.202 0.000 0.981 274 S HN 0.531 nan 8.310 nan 0.000 0.464 275 S N 3.407 119.135 115.700 0.047 0.000 3.581 275 S HA -0.174 4.499 4.470 0.339 0.000 0.354 275 S C 1.124 175.736 174.600 0.020 0.000 1.059 275 S CA 1.172 59.389 58.200 0.028 0.000 1.060 275 S CB -1.787 61.425 63.200 0.021 0.000 0.908 275 S HN 2.184 nan 8.310 nan 0.000 0.475 276 G N -0.482 108.328 108.800 0.017 0.000 2.157 276 G HA2 -0.226 3.937 3.960 0.339 0.000 0.248 276 G HA3 -0.226 3.937 3.960 0.339 0.000 0.248 276 G C -0.053 174.850 174.900 0.006 0.000 0.979 276 G CA 0.467 45.572 45.100 0.010 0.000 0.650 276 G HN 1.965 nan 8.290 nan 0.000 0.529 277 S N -0.586 115.119 115.700 0.008 0.000 2.536 277 S HA 0.783 5.457 4.470 0.339 0.000 0.287 277 S C -0.211 174.379 174.600 -0.017 0.000 1.101 277 S CA -1.049 57.152 58.200 0.000 0.000 0.950 277 S CB 2.393 65.600 63.200 0.012 0.000 1.056 277 S HN 0.621 nan 8.310 nan 0.000 0.481 278 L N 2.723 123.924 121.223 -0.036 0.000 2.410 278 L HA 0.364 4.907 4.340 0.339 0.000 0.273 278 L C 0.065 176.876 176.870 -0.099 0.000 1.152 278 L CA -0.013 54.784 54.840 -0.071 0.000 0.855 278 L CB 0.432 42.446 42.059 -0.077 0.000 1.129 278 L HN 0.611 nan 8.230 nan 0.000 0.463 279 Q N 3.890 123.596 119.800 -0.157 0.000 2.290 279 Q HA 0.322 4.865 4.340 0.339 0.000 0.269 279 Q C -1.064 174.736 176.000 -0.334 0.000 1.016 279 Q CA -0.588 55.088 55.803 -0.212 0.000 0.754 279 Q CB 2.465 31.077 28.738 -0.211 0.000 1.247 279 Q HN 0.462 nan 8.270 nan 0.000 0.451 280 K N 2.998 123.171 120.400 -0.378 0.000 2.349 280 K HA 0.451 4.974 4.320 0.339 0.000 0.288 280 K C -0.205 176.226 176.600 -0.282 0.000 1.058 280 K CA -0.004 55.927 56.287 -0.594 0.000 0.953 280 K CB 0.757 32.575 32.500 -1.138 0.000 0.997 280 K HN 0.378 nan 8.250 nan 0.000 0.477 281 L N 4.264 125.428 121.223 -0.098 0.000 2.354 281 L HA 0.617 5.161 4.340 0.339 0.000 0.269 281 L C -0.471 176.648 176.870 0.416 0.000 1.005 281 L CA -1.082 53.784 54.840 0.042 0.000 0.819 281 L CB 1.713 43.624 42.059 -0.247 0.000 1.311 281 L HN 0.594 nan 8.230 nan 0.000 0.423 282 I N 1.878 122.664 120.570 0.360 0.000 2.582 282 I HA 0.435 4.808 4.170 0.339 0.000 0.292 282 I C -0.750 175.261 176.117 -0.176 0.000 1.066 282 I CA -0.597 60.744 61.300 0.067 0.000 1.053 282 I CB 2.237 40.118 38.000 -0.198 0.000 1.241 282 I HN 0.653 nan 8.210 nan 0.000 0.421 283 R N 7.890 127.979 120.500 -0.684 0.000 2.312 283 R HA 0.622 5.165 4.340 0.339 0.000 0.311 283 R C -1.419 174.405 176.300 -0.792 0.000 1.004 283 R CA -0.532 54.893 56.100 -1.124 0.000 0.902 283 R CB 0.925 30.162 30.300 -1.773 0.000 1.073 283 R HN 0.527 nan 8.270 nan 0.000 0.457 284 I N 3.744 123.787 120.570 -0.879 0.000 2.689 284 I HA 0.435 4.808 4.170 0.339 0.000 0.299 284 I C -0.422 175.223 176.117 -0.785 0.000 1.059 284 I CA -0.765 60.053 61.300 -0.802 0.000 1.055 284 I CB 1.915 39.388 38.000 -0.877 0.000 1.243 284 I HN 0.678 nan 8.210 nan 0.000 0.425 285 R N 3.628 123.907 120.500 -0.369 0.000 2.476 285 R HA 0.323 4.866 4.340 0.339 0.000 0.305 285 R C -0.665 175.617 176.300 -0.030 0.000 0.965 285 R CA -0.601 55.385 56.100 -0.190 0.000 0.867 285 R CB 1.272 31.468 30.300 -0.173 0.000 1.176 285 R HN 0.632 nan 8.270 nan 0.000 0.447 286 N N 5.742 124.489 118.700 0.078 0.000 2.452 286 N HA 0.070 5.013 4.740 0.339 0.000 0.266 286 N C -1.737 173.694 175.510 -0.132 0.000 1.175 286 N CA -1.801 51.137 53.050 -0.186 0.000 0.945 286 N CB 1.362 39.870 38.487 0.036 0.000 1.063 286 N HN 0.460 nan 8.380 nan 0.000 0.472 287 P HA -0.061 nan 4.420 nan 0.000 0.231 287 P C 0.921 178.278 177.300 0.095 0.000 1.158 287 P CA 0.624 63.658 63.100 -0.110 0.000 0.763 287 P CB 0.048 31.622 31.700 -0.209 0.000 0.805 288 W N 0.888 122.175 121.300 -0.022 0.000 2.425 288 W HA 0.138 4.995 4.660 0.330 0.000 0.277 288 W C 1.922 178.412 176.519 -0.047 0.000 1.231 288 W CA 1.641 58.972 57.345 -0.024 0.000 1.248 288 W CB -1.447 28.009 29.460 -0.006 0.000 1.117 288 W HN 0.225 nan 8.180 nan 0.000 0.568 289 G N -0.123 108.797 108.800 0.199 0.000 2.159 289 G HA2 -0.254 3.909 3.960 0.339 0.000 0.256 289 G HA3 -0.254 3.909 3.960 0.339 0.000 0.256 289 G C 0.255 175.250 174.900 0.158 0.000 0.977 289 G CA 0.447 45.614 45.100 0.111 0.000 0.652 289 G HN 0.362 nan 8.290 nan 0.000 0.531 290 Q N -2.009 117.944 119.800 0.254 0.000 2.648 290 Q HA 0.607 5.150 4.340 0.339 0.000 0.300 290 Q C -0.368 175.843 176.000 0.350 0.000 0.954 290 Q CA -0.609 55.344 55.803 0.250 0.000 0.757 290 Q CB 2.916 31.766 28.738 0.186 0.000 1.482 290 Q HN 0.960 nan 8.270 nan 0.000 0.437 291 V N 1.080 121.165 119.914 0.285 0.000 3.699 291 V HA -0.225 4.098 4.120 0.339 0.000 0.464 291 V C -1.024 175.225 176.094 0.259 0.000 0.681 291 V CA 1.018 63.485 62.300 0.279 0.000 1.940 291 V CB -1.334 30.749 31.823 0.434 0.000 2.368 291 V HN 0.704 nan 8.190 nan 0.000 0.496 292 E N 3.945 124.245 120.200 0.168 0.000 2.299 292 E HA 0.360 4.914 4.350 0.339 0.000 0.265 292 E C 0.074 176.556 176.600 -0.196 0.000 0.911 292 E CA -0.878 55.561 56.400 0.064 0.000 0.789 292 E CB 1.750 31.584 29.700 0.223 0.000 1.246 292 E HN 0.706 nan 8.360 nan 0.000 0.427 293 W N 3.227 123.933 121.300 -0.991 0.000 2.391 293 W HA -0.086 4.777 4.660 0.339 0.000 0.339 293 W C 0.013 176.303 176.519 -0.381 0.000 1.252 293 W CA 1.004 57.883 57.345 -0.776 0.000 1.304 293 W CB 0.581 29.317 29.460 -1.207 0.000 1.179 293 W HN 0.622 nan 8.180 nan 0.000 0.567 294 T N 2.481 116.570 114.554 -0.775 0.000 3.129 294 T HA 0.295 4.848 4.350 0.339 0.000 0.267 294 T C 0.715 174.812 174.700 -1.006 0.000 1.018 294 T CA 0.131 61.817 62.100 -0.691 0.000 0.903 294 T CB 0.359 68.941 68.868 -0.477 0.000 1.067 294 T HN 0.451 nan 8.240 nan 0.000 0.549 295 G N 1.018 108.579 108.800 -2.065 0.000 2.510 295 G HA2 0.421 4.584 3.960 0.339 0.000 0.280 295 G HA3 0.421 4.584 3.960 0.339 0.000 0.280 295 G C -0.456 174.181 174.900 -0.439 0.000 1.386 295 G CA -1.058 43.145 45.100 -1.496 0.000 1.047 295 G HN 0.491 nan 8.290 nan 0.000 0.527 296 K N -1.120 119.302 120.400 0.036 0.000 2.485 296 K HA -0.008 4.515 4.320 0.339 0.000 0.277 296 K C -0.308 176.507 176.600 0.359 0.000 0.990 296 K CA 0.331 56.635 56.287 0.029 0.000 0.994 296 K CB 0.056 32.534 32.500 -0.036 0.000 0.906 296 K HN 0.600 nan 8.250 nan 0.000 0.488 297 W N 0.122 121.523 121.300 0.167 0.000 2.046 297 W HA -0.319 4.544 4.660 0.338 0.000 0.263 297 W C 0.310 177.221 176.519 0.653 0.000 1.048 297 W CA 0.559 58.013 57.345 0.182 0.000 0.474 297 W CB -2.306 27.243 29.460 0.149 0.000 2.069 297 W HN 0.751 nan 8.180 nan 0.000 1.264 298 N N 1.422 120.505 118.700 0.639 0.000 2.371 298 N HA -0.014 4.930 4.740 0.339 0.000 0.243 298 N C 0.795 176.659 175.510 0.591 0.000 1.287 298 N CA 0.572 53.975 53.050 0.589 0.000 0.911 298 N CB 0.588 39.199 38.487 0.206 0.000 1.142 298 N HN -0.076 nan 8.380 nan 0.000 0.451 299 D N 0.517 121.189 120.400 0.452 0.000 2.191 299 D HA -0.202 4.642 4.640 0.339 0.000 0.195 299 D C 0.602 177.028 176.300 0.210 0.000 1.003 299 D CA 1.832 56.003 54.000 0.285 0.000 0.867 299 D CB -0.382 40.535 40.800 0.195 0.000 0.926 299 D HN 0.660 nan 8.370 nan 0.000 0.450 300 N N -1.066 117.750 118.700 0.193 0.000 2.230 300 N HA 0.072 5.015 4.740 0.339 0.000 0.202 300 N C -0.283 175.313 175.510 0.143 0.000 1.119 300 N CA -0.241 52.890 53.050 0.135 0.000 0.851 300 N CB 0.623 39.151 38.487 0.068 0.000 0.990 300 N HN 0.046 nan 8.380 nan 0.000 0.497 301 C N 2.601 122.031 119.300 0.217 0.000 2.634 301 C HA 0.118 4.781 4.460 0.339 0.000 0.418 301 C C -0.667 174.358 174.990 0.059 0.000 1.373 301 C CA -1.495 57.569 59.018 0.077 0.000 1.756 301 C CB 0.485 28.218 27.740 -0.012 0.000 2.589 301 C HN 0.402 nan 8.230 nan 0.000 0.602 302 P HA -0.054 nan 4.420 nan 0.000 0.234 302 P C 1.291 178.507 177.300 -0.140 0.000 1.167 302 P CA 1.056 64.128 63.100 -0.047 0.000 0.763 302 P CB 0.023 31.686 31.700 -0.062 0.000 0.835 303 S N -0.836 114.643 115.700 -0.368 0.000 2.419 303 S HA -0.124 4.549 4.470 0.339 0.000 0.233 303 S C 1.401 175.682 174.600 -0.532 0.000 1.016 303 S CA 0.922 58.701 58.200 -0.701 0.000 0.974 303 S CB -0.960 61.306 63.200 -1.557 0.000 0.786 303 S HN 0.350 nan 8.310 nan 0.000 0.492 304 W N 2.458 123.661 121.300 -0.161 0.000 2.468 304 W HA 0.033 4.896 4.660 0.338 0.000 0.262 304 W C 1.782 178.328 176.519 0.045 0.000 1.241 304 W CA -0.038 57.349 57.345 0.072 0.000 1.232 304 W CB -0.352 29.167 29.460 0.098 0.000 1.124 304 W HN 0.253 nan 8.180 nan 0.000 0.597 305 N N -0.533 118.264 118.700 0.161 0.000 2.459 305 N HA -0.089 4.854 4.740 0.339 0.000 0.181 305 N C 1.710 177.267 175.510 0.078 0.000 1.046 305 N CA 1.749 54.863 53.050 0.107 0.000 0.904 305 N CB -0.634 37.884 38.487 0.051 0.000 0.964 305 N HN 0.234 nan 8.380 nan 0.000 0.444 306 T N -2.640 111.947 114.554 0.056 0.000 3.129 306 T HA 0.169 4.722 4.350 0.339 0.000 0.251 306 T C 0.774 175.535 174.700 0.101 0.000 1.117 306 T CA -0.061 62.070 62.100 0.053 0.000 1.034 306 T CB -0.019 68.859 68.868 0.016 0.000 0.968 306 T HN -0.255 nan 8.240 nan 0.000 0.526 307 V N 1.870 121.880 119.914 0.160 0.000 2.732 307 V HA 0.381 4.704 4.120 0.339 0.000 0.310 307 V C 0.040 176.216 176.094 0.137 0.000 1.053 307 V CA -1.263 61.137 62.300 0.167 0.000 0.957 307 V CB 1.582 33.569 31.823 0.273 0.000 1.018 307 V HN 0.402 nan 8.190 nan 0.000 0.452 308 D N 4.053 124.510 120.400 0.095 0.000 2.533 308 D HA 0.054 4.897 4.640 0.339 0.000 0.236 308 D C -1.611 174.737 176.300 0.079 0.000 1.137 308 D CA -0.592 53.450 54.000 0.070 0.000 0.867 308 D CB 1.359 42.187 40.800 0.047 0.000 1.170 308 D HN 0.223 nan 8.370 nan 0.000 0.474 309 P HA -0.206 nan 4.420 nan 0.000 0.216 309 P C 1.193 178.516 177.300 0.038 0.000 1.157 309 P CA 2.429 65.561 63.100 0.054 0.000 0.880 309 P CB -0.015 31.708 31.700 0.039 0.000 0.791 310 E N -0.550 119.668 120.200 0.030 0.000 2.077 310 E HA -0.167 4.386 4.350 0.339 0.000 0.193 310 E C 2.101 178.712 176.600 0.018 0.000 0.989 310 E CA 1.804 58.215 56.400 0.019 0.000 0.800 310 E CB -1.732 27.978 29.700 0.017 0.000 0.746 310 E HN 0.047 nan 8.360 nan 0.000 0.452 311 V N 0.823 120.755 119.914 0.031 0.000 2.307 311 V HA -0.250 4.073 4.120 0.339 0.000 0.245 311 V C 2.720 178.827 176.094 0.022 0.000 1.045 311 V CA 2.208 64.525 62.300 0.029 0.000 1.024 311 V CB -0.504 31.345 31.823 0.043 0.000 0.651 311 V HN 0.645 nan 8.190 nan 0.000 0.449 312 R N 0.855 121.390 120.500 0.058 0.000 2.083 312 R HA -0.179 4.365 4.340 0.339 0.000 0.237 312 R C 2.231 178.453 176.300 -0.129 0.000 1.137 312 R CA 1.968 58.060 56.100 -0.013 0.000 0.951 312 R CB -0.649 29.704 30.300 0.087 0.000 0.851 312 R HN 0.426 nan 8.270 nan 0.000 0.434 313 A N 0.748 123.534 122.820 -0.056 0.000 1.940 313 A HA -0.208 4.315 4.320 0.339 0.000 0.219 313 A C 1.750 179.306 177.584 -0.047 0.000 1.176 313 A CA 1.950 53.956 52.037 -0.053 0.000 0.631 313 A CB -0.791 18.197 19.000 -0.020 0.000 0.814 313 A HN 0.689 nan 8.150 nan 0.000 0.446 314 N N -0.809 117.872 118.700 -0.031 0.000 2.409 314 N HA 0.072 5.016 4.740 0.339 0.000 0.179 314 N C 1.346 176.864 175.510 0.014 0.000 1.032 314 N CA 0.944 53.992 53.050 -0.004 0.000 0.898 314 N CB -0.040 38.452 38.487 0.008 0.000 0.971 314 N HN 0.461 nan 8.380 nan 0.000 0.441 315 L N -1.284 119.910 121.223 -0.049 0.000 2.500 315 L HA 0.196 4.740 4.340 0.339 0.000 0.219 315 L C 0.832 177.738 176.870 0.060 0.000 1.057 315 L CA 0.363 55.213 54.840 0.016 0.000 0.854 315 L CB 0.454 42.357 42.059 -0.260 0.000 1.078 315 L HN -0.047 nan 8.230 nan 0.000 0.480 316 T N 0.413 114.793 114.554 -0.291 0.000 2.906 316 T HA 0.528 5.081 4.350 0.339 0.000 0.295 316 T C -1.574 172.997 174.700 -0.215 0.000 1.061 316 T CA -0.513 61.409 62.100 -0.297 0.000 1.000 316 T CB 1.958 70.207 68.868 -1.032 0.000 1.103 316 T HN 0.358 nan 8.240 nan 0.000 0.486 317 E N 1.905 122.051 120.200 -0.091 0.000 2.392 317 E HA 0.462 5.016 4.350 0.339 0.000 0.279 317 E C -1.197 175.402 176.600 -0.002 0.000 0.964 317 E CA -1.211 55.158 56.400 -0.051 0.000 0.777 317 E CB 1.455 31.148 29.700 -0.012 0.000 1.249 317 E HN 0.485 nan 8.360 nan 0.000 0.449 318 R N 1.733 122.235 120.500 0.004 0.000 2.419 318 R HA 0.198 4.741 4.340 0.339 0.000 0.305 318 R C -0.713 175.614 176.300 0.045 0.000 1.242 318 R CA -0.269 55.852 56.100 0.035 0.000 1.105 318 R CB 0.232 30.548 30.300 0.026 0.000 1.116 318 R HN 0.433 nan 8.270 nan 0.000 0.523 319 Q N 1.327 121.168 119.800 0.067 0.000 2.284 319 Q HA 0.079 4.622 4.340 0.339 0.000 0.269 319 Q C -1.489 174.566 176.000 0.091 0.000 1.026 319 Q CA -0.509 55.334 55.803 0.066 0.000 0.831 319 Q CB 1.771 30.541 28.738 0.053 0.000 1.322 319 Q HN 0.447 nan 8.270 nan 0.000 0.419 320 E N 2.991 123.242 120.200 0.084 0.000 1.861 320 E HA 0.095 4.648 4.350 0.339 0.000 0.263 320 E C -0.545 176.116 176.600 0.101 0.000 1.137 320 E CA 0.073 56.537 56.400 0.106 0.000 0.944 320 E CB 0.297 30.052 29.700 0.092 0.000 1.092 320 E HN 0.602 nan 8.360 nan 0.000 0.420 321 D N 2.679 123.146 120.400 0.112 0.000 2.469 321 D HA 0.138 4.981 4.640 0.339 0.000 0.215 321 D C 1.187 177.550 176.300 0.106 0.000 1.154 321 D CA 0.297 54.349 54.000 0.087 0.000 0.832 321 D CB 0.585 41.420 40.800 0.059 0.000 1.008 321 D HN 0.566 nan 8.370 nan 0.000 0.506 322 G N 0.536 109.441 108.800 0.174 0.000 2.225 322 G HA2 -0.315 3.848 3.960 0.339 0.000 0.254 322 G HA3 -0.315 3.848 3.960 0.339 0.000 0.254 322 G C 0.067 175.113 174.900 0.243 0.000 0.988 322 G CA 0.231 45.468 45.100 0.228 0.000 0.625 322 G HN 0.534 nan 8.290 nan 0.000 0.527 323 E N 0.224 120.507 120.200 0.137 0.000 2.197 323 E HA 0.657 5.210 4.350 0.339 0.000 0.281 323 E C -0.030 176.640 176.600 0.115 0.000 0.995 323 E CA -0.975 55.407 56.400 -0.030 0.000 0.808 323 E CB 0.489 30.125 29.700 -0.108 0.000 1.093 323 E HN 0.590 nan 8.360 nan 0.000 0.394 324 F N 0.990 120.955 119.950 0.025 0.000 2.711 324 F HA 0.671 5.403 4.527 0.341 0.000 0.313 324 F C -1.652 174.184 175.800 0.061 0.000 1.141 324 F CA -1.298 56.800 58.000 0.164 0.000 0.941 324 F CB 0.758 39.950 39.000 0.320 0.000 1.349 324 F HN 0.295 nan 8.300 nan 0.000 0.464 325 W N 2.493 124.139 121.300 0.577 0.000 2.647 325 W HA 0.824 5.691 4.660 0.345 0.000 0.353 325 W C -0.430 176.407 176.519 0.530 0.000 1.080 325 W CA -0.795 56.809 57.345 0.431 0.000 1.208 325 W CB 2.008 31.796 29.460 0.545 0.000 1.396 325 W HN 0.773 nan 8.180 nan 0.000 0.573 326 M N 0.567 120.475 119.600 0.514 0.000 2.520 326 M HA 0.565 5.248 4.480 0.339 0.000 0.280 326 M C -0.478 175.957 176.300 0.225 0.000 1.232 326 M CA -0.892 54.594 55.300 0.310 0.000 0.892 326 M CB 1.856 34.283 32.600 -0.289 0.000 1.728 326 M HN 0.348 nan 8.290 nan 0.000 0.475 327 S N 0.862 116.718 115.700 0.261 0.000 2.572 327 S HA 0.199 4.872 4.470 0.339 0.000 0.279 327 S C 0.471 175.208 174.600 0.229 0.000 1.341 327 S CA -0.424 57.857 58.200 0.135 0.000 1.043 327 S CB 0.525 63.870 63.200 0.242 0.000 0.887 327 S HN 0.703 nan 8.310 nan 0.000 0.516 328 F N 2.539 122.517 119.950 0.047 0.000 2.216 328 F HA -0.060 4.669 4.527 0.337 0.000 0.300 328 F C 2.659 178.579 175.800 0.200 0.000 1.085 328 F CA 1.590 59.677 58.000 0.145 0.000 1.326 328 F CB -0.899 38.136 39.000 0.059 0.000 1.027 328 F HN 0.756 nan 8.300 nan 0.000 0.497 329 S N -0.197 115.575 115.700 0.120 0.000 2.356 329 S HA -0.193 4.480 4.470 0.339 0.000 0.223 329 S C 1.892 176.520 174.600 0.047 0.000 1.032 329 S CA 1.787 60.007 58.200 0.033 0.000 1.005 329 S CB -0.493 62.758 63.200 0.086 0.000 0.867 329 S HN 0.416 nan 8.310 nan 0.000 0.449 330 D N 0.134 120.627 120.400 0.156 0.000 2.178 330 D HA -0.036 4.807 4.640 0.339 0.000 0.202 330 D C 1.530 177.933 176.300 0.171 0.000 0.974 330 D CA 0.701 54.840 54.000 0.230 0.000 0.841 330 D CB -0.432 40.547 40.800 0.299 0.000 0.953 330 D HN 0.495 nan 8.370 nan 0.000 0.478 331 F N 1.400 121.325 119.950 -0.042 0.000 2.075 331 F HA -0.122 4.607 4.527 0.337 0.000 0.297 331 F C 2.049 177.818 175.800 -0.051 0.000 1.113 331 F CA 1.195 59.178 58.000 -0.029 0.000 1.218 331 F CB -0.448 38.502 39.000 -0.083 0.000 0.984 331 F HN -0.121 nan 8.300 nan 0.000 0.472 332 L N 0.073 121.096 121.223 -0.333 0.000 2.131 332 L HA -0.193 4.350 4.340 0.339 0.000 0.210 332 L C 2.703 179.403 176.870 -0.285 0.000 1.092 332 L CA 1.557 56.144 54.840 -0.421 0.000 0.759 332 L CB -0.656 41.170 42.059 -0.389 0.000 0.903 332 L HN 0.189 nan 8.230 nan 0.000 0.435 333 R N -1.180 119.188 120.500 -0.220 0.000 2.127 333 R HA -0.077 4.467 4.340 0.339 0.000 0.217 333 R C 2.100 178.164 176.300 -0.394 0.000 1.074 333 R CA 0.794 56.727 56.100 -0.278 0.000 0.991 333 R CB 0.086 30.214 30.300 -0.287 0.000 0.895 333 R HN 0.442 nan 8.270 nan 0.000 0.450 334 H N -1.719 117.266 119.070 -0.140 0.000 2.582 334 H HA 0.073 4.832 4.556 0.338 0.000 0.269 334 H C -0.134 174.968 175.328 -0.377 0.000 0.962 334 H CA 0.375 56.303 56.048 -0.200 0.000 1.230 334 H CB 0.302 29.960 29.762 -0.174 0.000 1.445 334 H HN 0.056 nan 8.280 nan 0.000 0.528 335 Y N 0.140 120.277 120.300 -0.271 0.000 2.376 335 Y HA 0.125 4.879 4.550 0.339 0.000 0.325 335 Y C 1.476 177.229 175.900 -0.245 0.000 1.199 335 Y CA -0.277 57.640 58.100 -0.305 0.000 1.206 335 Y CB 1.742 39.857 38.460 -0.576 0.000 1.229 335 Y HN -0.111 nan 8.280 nan 0.000 0.480 336 S N 0.934 116.659 115.700 0.042 0.000 2.452 336 S HA 0.258 4.931 4.470 0.339 0.000 0.225 336 S C 0.155 174.815 174.600 0.100 0.000 1.057 336 S CA 0.180 58.404 58.200 0.041 0.000 0.949 336 S CB 0.263 63.498 63.200 0.059 0.000 0.836 336 S HN 0.528 nan 8.310 nan 0.000 0.518 337 R N 0.023 120.649 120.500 0.209 0.000 2.837 337 R HA 0.719 5.262 4.340 0.339 0.000 0.271 337 R C -1.786 174.731 176.300 0.361 0.000 0.993 337 R CA -0.774 55.520 56.100 0.324 0.000 0.931 337 R CB 1.680 32.254 30.300 0.458 0.000 1.206 337 R HN 0.117 nan 8.270 nan 0.000 0.474 338 L N 0.461 121.922 121.223 0.396 0.000 2.438 338 L HA 0.449 4.992 4.340 0.339 0.000 0.270 338 L C -1.202 175.754 176.870 0.142 0.000 0.972 338 L CA -0.198 54.817 54.840 0.291 0.000 0.831 338 L CB 2.092 44.340 42.059 0.316 0.000 1.273 338 L HN 0.750 nan 8.230 nan 0.000 0.405 339 E N 4.964 125.040 120.200 -0.207 0.000 2.199 339 E HA 0.621 5.174 4.350 0.339 0.000 0.269 339 E C -1.562 174.872 176.600 -0.276 0.000 0.899 339 E CA -0.650 55.333 56.400 -0.695 0.000 0.772 339 E CB 1.577 30.341 29.700 -1.560 0.000 1.155 339 E HN 0.715 nan 8.360 nan 0.000 0.408 340 I N 4.260 124.732 120.570 -0.162 0.000 2.439 340 I HA 0.257 4.630 4.170 0.339 0.000 0.285 340 I C -0.816 175.302 176.117 0.001 0.000 1.021 340 I CA -0.969 60.343 61.300 0.020 0.000 1.091 340 I CB 1.681 39.758 38.000 0.129 0.000 1.242 340 I HN 0.572 nan 8.210 nan 0.000 0.439 341 C N 6.348 125.705 119.300 0.094 0.000 2.251 341 C HA 0.435 5.098 4.460 0.339 0.000 0.323 341 C C 0.006 175.028 174.990 0.053 0.000 1.241 341 C CA -0.720 58.343 59.018 0.075 0.000 1.601 341 C CB -0.887 26.958 27.740 0.174 0.000 2.251 341 C HN 0.730 nan 8.230 nan 0.000 0.488 342 N N 5.963 124.674 118.700 0.020 0.000 2.415 342 N HA 0.241 5.184 4.740 0.339 0.000 0.250 342 N C 1.062 176.580 175.510 0.012 0.000 1.127 342 N CA -0.285 52.779 53.050 0.023 0.000 0.945 342 N CB 0.752 39.248 38.487 0.015 0.000 1.196 342 N HN 0.654 nan 8.380 nan 0.000 0.499 343 L N -0.060 121.196 121.223 0.055 0.000 2.012 343 L HA -0.141 4.403 4.340 0.339 0.000 0.210 343 L C 1.661 178.598 176.870 0.112 0.000 1.073 343 L CA 1.131 56.026 54.840 0.093 0.000 0.748 343 L CB -0.401 41.792 42.059 0.223 0.000 0.891 343 L HN 0.563 nan 8.230 nan 0.000 0.431 344 T N 0.000 114.630 114.554 0.126 0.000 3.816 344 T HA 0.000 4.553 4.350 0.339 0.000 0.228 344 T CA 0.000 62.178 62.100 0.129 0.000 1.349 344 T CB 0.000 68.943 68.868 0.125 0.000 0.612 344 T HN 0.000 nan 8.240 nan 0.000 0.658