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 3mgg_1_B DATA FIRST_RESID 16 DATA SEQUENCE LSEQAETLEK LLHHDTVYPP GAKVLEAGCG IGAQTVILAK NNPDAEITSI DATA SEQUENCE DISPESLEKA RENTEKNGIK NVKFLQANIF SLPFEDSSFD HIFVCFVLEH DATA SEQUENCE LQSPEEALKS LKKVLKPGGT ITVIEGDHGS CYFHPEGKKA IEAWNCLIRV DATA SEQUENCE QAYXKGNSLV GRQIYPLLQE SGFEKIRVEP RXVYIDSSKP ELVDGFILKT DATA SEQUENCE IIPXVEGVKE QSLKXQIIKE EEWEKGIEEL HKTAEHGGTF CYTFFKGWGT DATA SEQUENCE KEG 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 176.901 176.870 0.052 0.000 1.165 16 L CA 0.000 54.860 54.840 0.034 0.000 0.813 16 L CB 0.000 42.081 42.059 0.038 0.000 0.961 17 S N -0.192 115.535 115.700 0.045 0.000 2.387 17 S HA -0.140 4.331 4.470 0.001 0.000 0.226 17 S C 1.709 176.340 174.600 0.051 0.000 1.026 17 S CA 1.445 59.676 58.200 0.051 0.000 0.972 17 S CB -0.060 63.163 63.200 0.039 0.000 0.814 17 S HN 0.796 nan 8.310 nan 0.000 0.477 18 E N 1.300 121.523 120.200 0.039 0.000 2.110 18 E HA -0.181 4.170 4.350 0.001 0.000 0.193 18 E C 2.207 178.838 176.600 0.052 0.000 0.988 18 E CA 0.938 57.361 56.400 0.037 0.000 0.804 18 E CB -0.176 29.537 29.700 0.023 0.000 0.745 18 E HN 0.565 nan 8.360 nan 0.000 0.458 19 Q N 0.275 120.107 119.800 0.054 0.000 2.170 19 Q HA -0.123 4.218 4.340 0.001 0.000 0.203 19 Q C 2.195 178.268 176.000 0.123 0.000 0.976 19 Q CA 1.223 57.071 55.803 0.074 0.000 0.858 19 Q CB -0.122 28.644 28.738 0.046 0.000 0.907 19 Q HN 0.240 nan 8.270 nan 0.000 0.433 20 A N 1.307 124.202 122.820 0.126 0.000 1.898 20 A HA -0.209 4.111 4.320 0.001 0.000 0.216 20 A C 1.769 179.447 177.584 0.157 0.000 1.181 20 A CA 1.335 53.474 52.037 0.171 0.000 0.620 20 A CB -0.284 18.798 19.000 0.136 0.000 0.819 20 A HN 0.310 nan 8.150 nan 0.000 0.442 21 E N -0.821 119.441 120.200 0.103 0.000 2.274 21 E HA -0.088 4.263 4.350 0.001 0.000 0.194 21 E C 1.815 178.463 176.600 0.080 0.000 0.996 21 E CA 1.174 57.624 56.400 0.085 0.000 0.840 21 E CB -0.269 29.462 29.700 0.052 0.000 0.772 21 E HN 0.559 nan 8.360 nan 0.000 0.491 22 T N 1.375 115.982 114.554 0.088 0.000 2.788 22 T HA -0.090 4.260 4.350 0.001 0.000 0.268 22 T C 1.630 176.373 174.700 0.071 0.000 1.044 22 T CA 0.871 63.020 62.100 0.082 0.000 1.139 22 T CB 0.016 68.956 68.868 0.119 0.000 0.867 22 T HN 0.124 nan 8.240 nan 0.000 0.454 23 L N 0.779 122.057 121.223 0.091 0.000 2.667 23 L HA 0.241 4.582 4.340 0.001 0.000 0.232 23 L C 2.245 179.129 176.870 0.023 0.000 1.138 23 L CA -0.059 54.794 54.840 0.022 0.000 0.921 23 L CB -0.179 41.864 42.059 -0.026 0.000 1.180 23 L HN 0.146 nan 8.230 nan 0.000 0.487 24 E N 2.032 122.300 120.200 0.115 0.000 2.048 24 E HA -0.327 4.024 4.350 0.001 0.000 0.202 24 E C 1.983 178.638 176.600 0.092 0.000 1.021 24 E CA 2.092 58.599 56.400 0.177 0.000 0.825 24 E CB -0.032 29.739 29.700 0.119 0.000 0.756 24 E HN 0.292 nan 8.360 nan 0.000 0.454 25 K N -0.349 120.060 120.400 0.015 0.000 2.063 25 K HA -0.110 4.211 4.320 0.001 0.000 0.208 25 K C 2.238 178.848 176.600 0.017 0.000 1.048 25 K CA 1.459 57.736 56.287 -0.017 0.000 0.928 25 K CB -0.330 32.124 32.500 -0.077 0.000 0.713 25 K HN 0.304 nan 8.250 nan 0.000 0.442 26 L N 0.901 122.106 121.223 -0.030 0.000 2.027 26 L HA -0.131 4.210 4.340 0.001 0.000 0.206 26 L C 1.877 178.682 176.870 -0.108 0.000 1.074 26 L CA 1.749 56.558 54.840 -0.052 0.000 0.745 26 L CB -0.388 41.630 42.059 -0.068 0.000 0.898 26 L HN 0.315 nan 8.230 nan 0.000 0.433 27 L N -1.619 119.449 121.223 -0.259 0.000 2.253 27 L HA -0.041 4.299 4.340 0.001 0.000 0.205 27 L C 2.302 178.886 176.870 -0.477 0.000 1.078 27 L CA 0.216 54.768 54.840 -0.480 0.000 0.805 27 L CB -0.404 41.127 42.059 -0.880 0.000 0.963 27 L HN 0.308 nan 8.230 nan 0.000 0.459 28 H N -2.819 116.268 119.070 0.029 0.000 2.750 28 H HA 0.065 4.622 4.556 0.001 0.000 0.263 28 H C 1.710 177.062 175.328 0.040 0.000 0.964 28 H CA 0.213 56.282 56.048 0.035 0.000 1.205 28 H CB 0.174 29.947 29.762 0.017 0.000 1.454 28 H HN 0.259 nan 8.280 nan 0.000 0.503 29 H N 2.660 121.761 119.070 0.052 0.000 2.390 29 H HA -0.129 4.428 4.556 0.001 0.000 0.298 29 H C 1.520 176.845 175.328 -0.005 0.000 1.106 29 H CA 2.003 58.062 56.048 0.018 0.000 1.297 29 H CB 0.012 29.777 29.762 0.006 0.000 1.375 29 H HN 0.463 nan 8.280 nan 0.000 0.509 30 D N -0.571 119.800 120.400 -0.049 0.000 2.349 30 D HA -0.069 4.572 4.640 0.001 0.000 0.224 30 D C 0.208 176.439 176.300 -0.114 0.000 1.029 30 D CA 0.685 54.620 54.000 -0.108 0.000 0.879 30 D CB -0.913 39.890 40.800 0.004 0.000 0.906 30 D HN 0.419 nan 8.370 nan 0.000 0.528 31 T N -0.372 114.122 114.554 -0.101 0.000 3.185 31 T HA 0.435 4.786 4.350 0.001 0.000 0.287 31 T C -0.043 174.414 174.700 -0.406 0.000 1.051 31 T CA -0.747 61.217 62.100 -0.226 0.000 1.051 31 T CB 0.365 69.153 68.868 -0.133 0.000 1.034 31 T HN -0.099 nan 8.240 nan 0.000 0.685 32 V N 4.228 123.864 119.914 -0.464 0.000 2.447 32 V HA 0.381 4.502 4.120 0.001 0.000 0.292 32 V C -0.946 174.895 176.094 -0.421 0.000 1.021 32 V CA -1.180 60.892 62.300 -0.379 0.000 0.850 32 V CB 0.588 32.264 31.823 -0.244 0.000 1.005 32 V HN 0.718 nan 8.190 nan 0.000 0.426 33 Y N 5.516 125.726 120.300 -0.149 0.000 2.354 33 Y HA 0.551 5.101 4.550 0.001 0.000 0.322 33 Y C -1.523 174.325 175.900 -0.086 0.000 1.253 33 Y CA -2.407 55.583 58.100 -0.183 0.000 1.272 33 Y CB 0.568 38.888 38.460 -0.233 0.000 1.255 33 Y HN 0.418 nan 8.280 nan 0.000 0.500 34 P HA 0.128 nan 4.420 nan 0.000 0.272 34 P C -2.677 174.676 177.300 0.087 0.000 1.230 34 P CA -1.281 61.872 63.100 0.088 0.000 0.788 34 P CB 0.187 31.950 31.700 0.104 0.000 0.949 35 P HA 0.041 nan 4.420 nan 0.000 0.265 35 P C 1.034 178.359 177.300 0.041 0.000 1.187 35 P CA 1.357 64.480 63.100 0.038 0.000 0.766 35 P CB -0.202 31.511 31.700 0.022 0.000 0.820 36 G N 1.366 110.184 108.800 0.031 0.000 2.162 36 G HA2 -0.188 3.773 3.960 0.001 0.000 0.260 36 G HA3 -0.188 3.773 3.960 0.001 0.000 0.260 36 G C 0.425 175.341 174.900 0.027 0.000 0.976 36 G CA -0.011 45.102 45.100 0.021 0.000 0.655 36 G HN 0.856 nan 8.290 nan 0.000 0.533 37 A N 0.054 122.907 122.820 0.055 0.000 2.440 37 A HA 0.598 4.919 4.320 0.001 0.000 0.251 37 A C 0.598 178.195 177.584 0.022 0.000 1.089 37 A CA 0.201 52.281 52.037 0.071 0.000 0.779 37 A CB 0.356 19.458 19.000 0.169 0.000 1.022 37 A HN 0.386 nan 8.150 nan 0.000 0.492 38 K N 2.023 122.429 120.400 0.011 0.000 2.267 38 K HA 0.456 4.777 4.320 0.001 0.000 0.282 38 K C -1.064 175.604 176.600 0.113 0.000 1.078 38 K CA -0.206 56.102 56.287 0.035 0.000 0.903 38 K CB 1.197 33.672 32.500 -0.041 0.000 1.111 38 K HN 0.440 nan 8.250 nan 0.000 0.475 39 V N 4.294 124.230 119.914 0.037 0.000 2.628 39 V HA 0.357 4.478 4.120 0.001 0.000 0.306 39 V C -0.740 175.214 176.094 -0.234 0.000 1.045 39 V CA -1.111 61.115 62.300 -0.124 0.000 0.905 39 V CB 1.702 33.346 31.823 -0.298 0.000 0.997 39 V HN 0.535 nan 8.190 nan 0.000 0.436 40 L N 3.460 124.361 121.223 -0.538 0.000 2.305 40 L HA 0.562 4.903 4.340 0.001 0.000 0.284 40 L C -0.097 176.588 176.870 -0.307 0.000 1.013 40 L CA 0.088 54.461 54.840 -0.778 0.000 0.819 40 L CB 1.415 42.538 42.059 -1.559 0.000 1.227 40 L HN 0.806 nan 8.230 nan 0.000 0.417 41 E N 3.934 124.040 120.200 -0.156 0.000 2.046 41 E HA 0.352 4.703 4.350 0.001 0.000 0.279 41 E C 0.710 177.307 176.600 -0.005 0.000 0.989 41 E CA 0.138 56.558 56.400 0.034 0.000 0.798 41 E CB 1.493 31.249 29.700 0.093 0.000 1.086 41 E HN 0.918 nan 8.360 nan 0.000 0.399 42 A N 3.691 126.493 122.820 -0.031 0.000 1.986 42 A HA -0.045 4.275 4.320 0.001 0.000 0.220 42 A C 1.141 178.727 177.584 0.004 0.000 1.171 42 A CA 1.399 53.411 52.037 -0.041 0.000 0.640 42 A CB -0.014 18.935 19.000 -0.085 0.000 0.811 42 A HN 0.574 nan 8.150 nan 0.000 0.451 43 G N -2.029 106.795 108.800 0.039 0.000 2.562 43 G HA2 0.329 4.290 3.960 0.001 0.000 0.298 43 G HA3 0.329 4.290 3.960 0.001 0.000 0.298 43 G C 0.308 175.280 174.900 0.120 0.000 1.499 43 G CA 0.258 45.404 45.100 0.077 0.000 1.036 43 G HN 0.738 nan 8.290 nan 0.000 0.543 44 C N 1.132 120.519 119.300 0.146 0.000 2.468 44 C HA 0.522 4.983 4.460 0.001 0.000 0.277 44 C C 2.338 177.425 174.990 0.160 0.000 1.400 44 C CA 0.775 59.901 59.018 0.181 0.000 1.770 44 C CB -1.082 26.814 27.740 0.261 0.000 1.905 44 C HN 1.895 nan 8.230 nan 0.000 0.519 45 G N 1.803 110.679 108.800 0.126 0.000 2.611 45 G HA2 -0.337 3.624 3.960 0.001 0.000 0.301 45 G HA3 -0.337 3.624 3.960 0.001 0.000 0.301 45 G C 0.157 175.098 174.900 0.067 0.000 1.233 45 G CA 0.746 45.901 45.100 0.091 0.000 0.993 45 G HN 0.492 nan 8.290 nan 0.000 0.553 46 I N 3.178 123.784 120.570 0.061 0.000 3.564 46 I HA 0.377 4.548 4.170 0.001 0.000 0.294 46 I C 2.174 178.319 176.117 0.046 0.000 1.289 46 I CA 1.617 62.935 61.300 0.030 0.000 1.325 46 I CB -0.049 37.967 38.000 0.026 0.000 1.039 46 I HN 1.948 nan 8.210 nan 0.000 0.474 47 G N 0.132 108.990 108.800 0.098 0.000 2.132 47 G HA2 -0.268 3.693 3.960 0.001 0.000 0.234 47 G HA3 -0.268 3.693 3.960 0.001 0.000 0.234 47 G C 1.304 176.266 174.900 0.104 0.000 0.989 47 G CA 0.479 45.657 45.100 0.129 0.000 0.676 47 G HN 0.490 nan 8.290 nan 0.000 0.522 48 A N -0.464 122.418 122.820 0.103 0.000 1.902 48 A HA -0.013 4.308 4.320 0.001 0.000 0.217 48 A C 2.323 179.939 177.584 0.055 0.000 1.181 48 A CA 2.295 54.386 52.037 0.090 0.000 0.623 48 A CB -0.243 18.833 19.000 0.127 0.000 0.818 48 A HN 0.476 nan 8.150 nan 0.000 0.443 49 Q N -0.603 119.240 119.800 0.072 0.000 2.269 49 Q HA -0.034 4.307 4.340 0.001 0.000 0.201 49 Q C 2.066 178.044 176.000 -0.037 0.000 0.946 49 Q CA 1.591 57.382 55.803 -0.021 0.000 0.877 49 Q CB -1.208 27.602 28.738 0.120 0.000 0.963 49 Q HN 0.656 nan 8.270 nan 0.000 0.472 50 T N 1.349 115.932 114.554 0.049 0.000 2.684 50 T HA -0.108 4.243 4.350 0.001 0.000 0.267 50 T C 2.122 176.821 174.700 -0.003 0.000 1.036 50 T CA 1.583 63.707 62.100 0.041 0.000 1.148 50 T CB -0.335 68.628 68.868 0.159 0.000 0.863 50 T HN 0.043 nan 8.240 nan 0.000 0.436 51 V N 1.286 121.212 119.914 0.021 0.000 2.343 51 V HA -0.143 3.978 4.120 0.001 0.000 0.247 51 V C 2.394 178.467 176.094 -0.035 0.000 1.051 51 V CA 1.485 63.791 62.300 0.009 0.000 1.036 51 V CB -0.645 31.194 31.823 0.026 0.000 0.654 51 V HN 0.483 nan 8.190 nan 0.000 0.451 52 I N -0.675 119.848 120.570 -0.077 0.000 2.233 52 I HA -0.206 3.964 4.170 0.001 0.000 0.243 52 I C 2.390 178.421 176.117 -0.143 0.000 1.093 52 I CA 1.279 62.514 61.300 -0.109 0.000 1.380 52 I CB -0.351 37.533 38.000 -0.194 0.000 1.067 52 I HN 0.304 nan 8.210 nan 0.000 0.413 53 L N 1.306 122.394 121.223 -0.224 0.000 2.042 53 L HA -0.169 4.172 4.340 0.001 0.000 0.210 53 L C 2.534 179.310 176.870 -0.158 0.000 1.076 53 L CA 2.188 56.857 54.840 -0.285 0.000 0.749 53 L CB -0.675 41.121 42.059 -0.438 0.000 0.893 53 L HN 0.184 nan 8.230 nan 0.000 0.432 54 A N -0.760 121.994 122.820 -0.109 0.000 1.898 54 A HA -0.193 4.128 4.320 0.001 0.000 0.216 54 A C 2.325 179.884 177.584 -0.043 0.000 1.181 54 A CA 1.792 53.789 52.037 -0.066 0.000 0.620 54 A CB -0.482 18.490 19.000 -0.047 0.000 0.819 54 A HN 0.508 nan 8.150 nan 0.000 0.442 55 K N -0.283 120.095 120.400 -0.037 0.000 2.097 55 K HA -0.065 4.256 4.320 0.001 0.000 0.205 55 K C 1.198 177.788 176.600 -0.017 0.000 1.050 55 K CA 1.181 57.458 56.287 -0.017 0.000 0.938 55 K CB -0.158 32.338 32.500 -0.007 0.000 0.718 55 K HN 0.360 nan 8.250 nan 0.000 0.442 56 N N 1.108 119.788 118.700 -0.033 0.000 2.494 56 N HA -0.046 4.694 4.740 0.001 0.000 0.182 56 N C -0.356 175.126 175.510 -0.047 0.000 1.076 56 N CA 0.738 53.767 53.050 -0.036 0.000 0.908 56 N CB 0.175 38.628 38.487 -0.056 0.000 0.967 56 N HN 0.169 nan 8.380 nan 0.000 0.449 57 N N 0.010 118.688 118.700 -0.038 0.000 2.733 57 N HA 0.152 4.893 4.740 0.001 0.000 0.271 57 N C -2.118 173.387 175.510 -0.008 0.000 1.720 57 N CA -0.940 52.102 53.050 -0.013 0.000 0.803 57 N CB 1.757 40.258 38.487 0.023 0.000 1.208 57 N HN 0.053 nan 8.380 nan 0.000 0.498 58 P HA -0.097 nan 4.420 nan 0.000 0.222 58 P C -0.122 177.176 177.300 -0.003 0.000 1.147 58 P CA 1.163 64.259 63.100 -0.007 0.000 0.790 58 P CB 0.500 32.198 31.700 -0.004 0.000 0.780 59 D N -0.435 119.967 120.400 0.003 0.000 2.340 59 D HA 0.216 4.857 4.640 0.001 0.000 0.217 59 D C 0.735 177.042 176.300 0.011 0.000 1.081 59 D CA 0.076 54.080 54.000 0.007 0.000 0.842 59 D CB 0.542 41.348 40.800 0.010 0.000 0.934 59 D HN 0.154 nan 8.370 nan 0.000 0.511 60 A N 0.697 123.523 122.820 0.010 0.000 2.295 60 A HA 0.389 4.710 4.320 0.001 0.000 0.318 60 A C 0.058 177.634 177.584 -0.013 0.000 1.134 60 A CA -0.483 51.559 52.037 0.009 0.000 0.827 60 A CB 1.095 20.108 19.000 0.021 0.000 1.136 60 A HN -0.067 nan 8.150 nan 0.000 0.493 61 E N 1.570 121.760 120.200 -0.017 0.000 2.035 61 E HA 0.362 4.713 4.350 0.001 0.000 0.271 61 E C -1.116 175.468 176.600 -0.027 0.000 0.953 61 E CA 0.046 56.432 56.400 -0.025 0.000 0.777 61 E CB 0.956 30.642 29.700 -0.023 0.000 1.104 61 E HN 0.524 nan 8.360 nan 0.000 0.408 62 I N 2.273 122.808 120.570 -0.059 0.000 2.353 62 I HA 0.184 4.354 4.170 0.001 0.000 0.293 62 I C 0.120 176.169 176.117 -0.112 0.000 0.992 62 I CA -0.337 60.909 61.300 -0.091 0.000 1.268 62 I CB 1.571 39.494 38.000 -0.129 0.000 1.387 62 I HN 0.253 nan 8.210 nan 0.000 0.478 63 T N 4.439 118.941 114.554 -0.087 0.000 2.791 63 T HA 0.324 4.675 4.350 0.001 0.000 0.288 63 T C -0.262 174.364 174.700 -0.124 0.000 0.999 63 T CA -0.516 61.541 62.100 -0.071 0.000 0.952 63 T CB 1.018 69.924 68.868 0.063 0.000 0.938 63 T HN 0.481 nan 8.240 nan 0.000 0.444 64 S N 3.756 119.364 115.700 -0.153 0.000 2.437 64 S HA 0.694 5.165 4.470 0.001 0.000 0.305 64 S C 0.114 174.794 174.600 0.133 0.000 1.109 64 S CA -0.847 57.326 58.200 -0.045 0.000 1.099 64 S CB 0.451 63.587 63.200 -0.107 0.000 1.004 64 S HN 0.746 nan 8.310 nan 0.000 0.475 65 I N -0.058 120.601 120.570 0.148 0.000 2.846 65 I HA 0.912 5.082 4.170 0.001 0.000 0.307 65 I C -1.000 175.203 176.117 0.143 0.000 1.053 65 I CA -0.790 60.617 61.300 0.178 0.000 1.050 65 I CB 2.389 40.499 38.000 0.184 0.000 1.239 65 I HN 0.505 nan 8.210 nan 0.000 0.439 66 D N 1.949 122.421 120.400 0.121 0.000 2.663 66 D HA 0.291 4.932 4.640 0.001 0.000 0.233 66 D C -0.182 176.154 176.300 0.061 0.000 1.240 66 D CA -0.658 53.393 54.000 0.086 0.000 0.774 66 D CB 2.542 43.395 40.800 0.088 0.000 1.443 66 D HN 0.729 nan 8.370 nan 0.000 0.441 67 I N 1.000 121.597 120.570 0.044 0.000 3.059 67 I HA 0.111 4.282 4.170 0.001 0.000 0.270 67 I C 0.153 176.286 176.117 0.026 0.000 1.238 67 I CA 0.550 61.872 61.300 0.036 0.000 1.478 67 I CB 0.168 38.191 38.000 0.039 0.000 1.097 67 I HN 0.222 nan 8.210 nan 0.000 0.455 68 S N 0.757 116.469 115.700 0.021 0.000 2.438 68 S HA 0.346 4.817 4.470 0.001 0.000 0.293 68 S C -1.598 173.005 174.600 0.005 0.000 1.141 68 S CA -1.529 56.676 58.200 0.008 0.000 1.080 68 S CB 1.245 64.443 63.200 -0.003 0.000 0.978 68 S HN -0.030 nan 8.310 nan 0.000 0.479 69 P HA -0.051 nan 4.420 nan 0.000 0.216 69 P C 0.923 178.209 177.300 -0.023 0.000 1.153 69 P CA 0.968 64.065 63.100 -0.006 0.000 0.848 69 P CB 0.187 31.886 31.700 -0.003 0.000 0.787 70 E N -0.425 119.762 120.200 -0.022 0.000 2.038 70 E HA -0.155 4.195 4.350 0.001 0.000 0.195 70 E C 2.166 178.740 176.600 -0.044 0.000 1.000 70 E CA 1.698 58.079 56.400 -0.031 0.000 0.803 70 E CB -1.299 28.388 29.700 -0.023 0.000 0.750 70 E HN 0.122 nan 8.360 nan 0.000 0.448 71 S N 0.464 116.143 115.700 -0.034 0.000 2.359 71 S HA -0.150 4.320 4.470 0.001 0.000 0.224 71 S C 1.967 176.519 174.600 -0.081 0.000 1.035 71 S CA 1.030 59.208 58.200 -0.038 0.000 1.018 71 S CB -0.387 62.807 63.200 -0.009 0.000 0.876 71 S HN 0.157 nan 8.310 nan 0.000 0.448 72 L N 1.291 122.464 121.223 -0.083 0.000 2.042 72 L HA -0.170 4.171 4.340 0.001 0.000 0.210 72 L C 2.798 179.473 176.870 -0.325 0.000 1.076 72 L CA 1.481 56.212 54.840 -0.182 0.000 0.749 72 L CB -0.542 41.477 42.059 -0.067 0.000 0.893 72 L HN 0.423 nan 8.230 nan 0.000 0.432 73 E N 0.733 120.820 120.200 -0.188 0.000 2.058 73 E HA -0.259 4.091 4.350 0.001 0.000 0.194 73 E C 2.112 178.598 176.600 -0.190 0.000 0.997 73 E CA 1.444 57.741 56.400 -0.173 0.000 0.801 73 E CB 0.117 29.761 29.700 -0.093 0.000 0.746 73 E HN 0.459 nan 8.360 nan 0.000 0.450 74 K N 0.018 120.329 120.400 -0.149 0.000 2.097 74 K HA -0.081 4.240 4.320 0.001 0.000 0.205 74 K C 2.164 178.672 176.600 -0.153 0.000 1.050 74 K CA 0.982 57.201 56.287 -0.114 0.000 0.938 74 K CB -0.111 32.349 32.500 -0.067 0.000 0.718 74 K HN 0.105 nan 8.250 nan 0.000 0.442 75 A N 1.647 124.320 122.820 -0.244 0.000 1.902 75 A HA -0.184 4.137 4.320 0.001 0.000 0.217 75 A C 2.123 179.441 177.584 -0.444 0.000 1.181 75 A CA 1.476 53.347 52.037 -0.276 0.000 0.623 75 A CB -0.437 18.386 19.000 -0.295 0.000 0.818 75 A HN 0.222 nan 8.150 nan 0.000 0.443 76 R N -0.028 119.999 120.500 -0.789 0.000 2.081 76 R HA -0.148 4.193 4.340 0.001 0.000 0.235 76 R C 1.993 178.213 176.300 -0.132 0.000 1.131 76 R CA 1.737 57.523 56.100 -0.524 0.000 0.960 76 R CB -0.276 29.758 30.300 -0.444 0.000 0.856 76 R HN 0.682 nan 8.270 nan 0.000 0.436 77 E N -0.018 120.104 120.200 -0.130 0.000 2.077 77 E HA -0.212 4.139 4.350 0.001 0.000 0.193 77 E C 1.747 178.338 176.600 -0.015 0.000 0.989 77 E CA 0.974 57.343 56.400 -0.052 0.000 0.800 77 E CB -0.183 29.486 29.700 -0.052 0.000 0.746 77 E HN 0.337 nan 8.360 nan 0.000 0.452 78 N N 0.595 119.285 118.700 -0.017 0.000 2.084 78 N HA -0.129 4.611 4.740 0.001 0.000 0.190 78 N C 2.021 177.565 175.510 0.057 0.000 1.030 78 N CA 2.092 55.155 53.050 0.021 0.000 0.849 78 N CB -0.238 38.266 38.487 0.028 0.000 1.012 78 N HN 0.250 nan 8.380 nan 0.000 0.423 79 T N -1.933 112.686 114.554 0.108 0.000 2.867 79 T HA -0.068 4.283 4.350 0.001 0.000 0.268 79 T C 1.792 176.551 174.700 0.099 0.000 1.057 79 T CA 1.203 63.388 62.100 0.141 0.000 1.136 79 T CB -0.239 68.793 68.868 0.274 0.000 0.874 79 T HN 0.090 nan 8.240 nan 0.000 0.466 80 E N 1.870 122.122 120.200 0.086 0.000 2.051 80 E HA -0.083 4.268 4.350 0.001 0.000 0.192 80 E C 2.183 178.807 176.600 0.040 0.000 0.991 80 E CA 1.311 57.747 56.400 0.060 0.000 0.799 80 E CB -0.310 29.417 29.700 0.045 0.000 0.748 80 E HN 0.648 nan 8.360 nan 0.000 0.449 81 K N -0.182 120.237 120.400 0.032 0.000 2.209 81 K HA -0.064 4.257 4.320 0.001 0.000 0.204 81 K C 0.968 177.583 176.600 0.025 0.000 1.048 81 K CA 1.233 57.534 56.287 0.023 0.000 0.940 81 K CB 0.013 32.524 32.500 0.017 0.000 0.729 81 K HN 0.076 nan 8.250 nan 0.000 0.451 82 N N 0.156 118.876 118.700 0.032 0.000 2.314 82 N HA 0.021 4.762 4.740 0.001 0.000 0.200 82 N C 0.240 175.767 175.510 0.027 0.000 1.135 82 N CA 0.838 53.906 53.050 0.029 0.000 0.835 82 N CB 0.960 39.466 38.487 0.032 0.000 0.989 82 N HN 0.431 nan 8.380 nan 0.000 0.478 83 G N 1.491 110.309 108.800 0.030 0.000 2.203 83 G HA2 -0.290 3.670 3.960 0.001 0.000 0.263 83 G HA3 -0.290 3.670 3.960 0.001 0.000 0.263 83 G C 0.167 175.084 174.900 0.027 0.000 1.012 83 G CA 0.009 45.124 45.100 0.027 0.000 0.749 83 G HN 0.361 nan 8.290 nan 0.000 0.512 84 I N -0.279 120.313 120.570 0.036 0.000 2.529 84 I HA 0.250 4.421 4.170 0.001 0.000 0.284 84 I C 1.176 177.312 176.117 0.032 0.000 1.082 84 I CA -0.222 61.096 61.300 0.030 0.000 1.406 84 I CB 1.105 39.128 38.000 0.038 0.000 1.405 84 I HN -0.108 nan 8.210 nan 0.000 0.548 85 K N 3.931 124.340 120.400 0.015 0.000 2.440 85 K HA 0.104 4.425 4.320 0.001 0.000 0.207 85 K C 0.601 177.198 176.600 -0.004 0.000 1.112 85 K CA 0.205 56.499 56.287 0.013 0.000 1.036 85 K CB 0.153 32.660 32.500 0.012 0.000 0.935 85 K HN 0.641 nan 8.250 nan 0.000 0.564 86 N N 0.743 119.430 118.700 -0.020 0.000 2.279 86 N HA 0.031 4.772 4.740 0.001 0.000 0.226 86 N C -0.369 175.094 175.510 -0.079 0.000 1.126 86 N CA -0.122 52.905 53.050 -0.038 0.000 0.846 86 N CB 0.308 38.776 38.487 -0.031 0.000 1.050 86 N HN -0.264 nan 8.380 nan 0.000 0.502 87 V N 0.369 120.214 119.914 -0.115 0.000 2.540 87 V HA 0.373 4.494 4.120 0.001 0.000 0.302 87 V C -0.273 175.635 176.094 -0.310 0.000 1.035 87 V CA -0.857 61.287 62.300 -0.260 0.000 0.873 87 V CB 2.060 33.651 31.823 -0.388 0.000 0.992 87 V HN 0.068 nan 8.190 nan 0.000 0.428 88 K N 3.967 124.173 120.400 -0.323 0.000 2.292 88 K HA 0.642 4.963 4.320 0.001 0.000 0.257 88 K C -1.456 174.971 176.600 -0.288 0.000 0.940 88 K CA -0.377 55.799 56.287 -0.185 0.000 0.811 88 K CB 1.898 34.378 32.500 -0.034 0.000 1.120 88 K HN 0.424 nan 8.250 nan 0.000 0.428 89 F N 2.553 122.548 119.950 0.075 0.000 2.422 89 F HA 0.531 5.060 4.527 0.002 0.000 0.333 89 F C -0.264 175.592 175.800 0.094 0.000 1.095 89 F CA -0.935 57.112 58.000 0.079 0.000 1.038 89 F CB 1.133 40.166 39.000 0.055 0.000 1.156 89 F HN 0.212 nan 8.300 nan 0.000 0.483 90 L N 2.835 124.236 121.223 0.297 0.000 2.526 90 L HA 0.384 4.724 4.340 0.001 0.000 0.263 90 L C -1.009 175.954 176.870 0.156 0.000 0.943 90 L CA -0.669 54.293 54.840 0.204 0.000 0.859 90 L CB 1.846 44.036 42.059 0.219 0.000 1.313 90 L HN 0.638 nan 8.230 nan 0.000 0.406 91 Q N 4.397 124.255 119.800 0.097 0.000 2.314 91 Q HA 0.818 5.159 4.340 0.001 0.000 0.258 91 Q C -1.193 174.824 176.000 0.028 0.000 0.954 91 Q CA 0.706 56.547 55.803 0.063 0.000 0.890 91 Q CB 1.558 30.320 28.738 0.041 0.000 1.210 91 Q HN 0.969 nan 8.270 nan 0.000 0.410 92 A N 3.478 126.314 122.820 0.027 0.000 2.597 92 A HA 0.492 4.813 4.320 0.001 0.000 0.292 92 A C -1.640 175.952 177.584 0.014 0.000 1.057 92 A CA -0.849 51.184 52.037 -0.008 0.000 0.674 92 A CB 1.196 20.163 19.000 -0.055 0.000 1.278 92 A HN 0.782 nan 8.150 nan 0.000 0.416 93 N N 1.164 119.872 118.700 0.013 0.000 2.422 93 N HA 0.211 4.951 4.740 0.001 0.000 0.266 93 N C 0.817 176.336 175.510 0.016 0.000 1.007 93 N CA -0.396 52.683 53.050 0.049 0.000 0.941 93 N CB 1.265 39.810 38.487 0.095 0.000 1.115 93 N HN 0.729 nan 8.380 nan 0.000 0.492 94 I N 3.139 123.668 120.570 -0.068 0.000 2.423 94 I HA -0.222 3.949 4.170 0.001 0.000 0.254 94 I C 0.594 176.570 176.117 -0.236 0.000 1.151 94 I CA 1.274 62.459 61.300 -0.192 0.000 1.421 94 I CB 0.030 37.818 38.000 -0.353 0.000 1.079 94 I HN 0.413 nan 8.210 nan 0.000 0.431 95 F N 0.691 120.662 119.950 0.037 0.000 2.710 95 F HA 0.043 4.570 4.527 -0.001 0.000 0.298 95 F C 1.332 177.147 175.800 0.026 0.000 1.137 95 F CA 0.405 58.424 58.000 0.031 0.000 1.444 95 F CB -0.135 38.879 39.000 0.023 0.000 1.111 95 F HN 0.151 nan 8.300 nan 0.000 0.580 96 S N 0.263 116.057 115.700 0.156 0.000 2.440 96 S HA 0.341 4.811 4.470 0.001 0.000 0.142 96 S C -0.733 173.886 174.600 0.030 0.000 1.578 96 S CA -0.854 57.401 58.200 0.092 0.000 1.260 96 S CB -0.312 62.937 63.200 0.081 0.000 1.407 96 S HN -0.174 nan 8.310 nan 0.000 0.392 97 L N 3.288 124.531 121.223 0.033 0.000 2.483 97 L HA 0.329 4.669 4.340 0.001 0.000 0.276 97 L C -0.715 176.083 176.870 -0.120 0.000 1.213 97 L CA -1.241 53.581 54.840 -0.030 0.000 0.843 97 L CB -0.469 41.684 42.059 0.157 0.000 1.107 97 L HN 0.386 nan 8.230 nan 0.000 0.487 98 P HA 0.012 nan 4.420 nan 0.000 0.245 98 P C 0.177 177.327 177.300 -0.251 0.000 1.206 98 P CA 0.202 63.115 63.100 -0.313 0.000 0.781 98 P CB 0.304 31.774 31.700 -0.384 0.000 0.994 99 F N 1.386 121.390 119.950 0.090 0.000 2.444 99 F HA 0.239 4.767 4.527 0.002 0.000 0.331 99 F C 1.487 177.315 175.800 0.047 0.000 1.167 99 F CA -0.971 57.080 58.000 0.085 0.000 1.262 99 F CB -0.100 39.024 39.000 0.206 0.000 1.196 99 F HN -0.153 nan 8.300 nan 0.000 0.583 100 E N 0.711 121.040 120.200 0.216 0.000 2.392 100 E HA 0.036 4.387 4.350 0.001 0.000 0.259 100 E C -0.822 175.838 176.600 0.101 0.000 1.108 100 E CA -0.851 55.609 56.400 0.100 0.000 0.916 100 E CB 0.526 30.247 29.700 0.035 0.000 0.989 100 E HN 0.423 nan 8.360 nan 0.000 0.432 101 D N 1.324 121.764 120.400 0.067 0.000 2.399 101 D HA -0.009 4.632 4.640 0.001 0.000 0.241 101 D C -0.158 176.161 176.300 0.031 0.000 1.133 101 D CA 0.353 54.389 54.000 0.061 0.000 0.890 101 D CB 0.870 41.693 40.800 0.040 0.000 1.201 101 D HN 0.478 nan 8.370 nan 0.000 0.432 102 S N -0.185 115.538 115.700 0.040 0.000 3.559 102 S HA -0.190 4.281 4.470 0.001 0.000 0.369 102 S C 1.039 175.615 174.600 -0.040 0.000 0.987 102 S CA 0.877 59.084 58.200 0.011 0.000 1.187 102 S CB -1.407 61.791 63.200 -0.004 0.000 0.914 102 S HN 0.590 nan 8.310 nan 0.000 0.480 103 S N -1.702 113.951 115.700 -0.078 0.000 2.524 103 S HA 0.456 4.927 4.470 0.001 0.000 0.215 103 S C 0.086 174.377 174.600 -0.516 0.000 0.986 103 S CA -0.362 57.668 58.200 -0.283 0.000 0.911 103 S CB 0.179 63.166 63.200 -0.355 0.000 0.805 103 S HN 0.368 nan 8.310 nan 0.000 0.501 104 F N 1.960 121.834 119.950 -0.126 0.000 2.522 104 F HA 0.504 5.033 4.527 0.002 0.000 0.324 104 F C 0.787 176.480 175.800 -0.178 0.000 1.077 104 F CA -1.234 56.666 58.000 -0.166 0.000 0.944 104 F CB 1.561 40.450 39.000 -0.186 0.000 1.175 104 F HN -0.112 nan 8.300 nan 0.000 0.468 105 D N -0.342 120.037 120.400 -0.034 0.000 2.213 105 D HA -0.012 4.629 4.640 0.001 0.000 0.205 105 D C 0.241 176.155 176.300 -0.643 0.000 0.961 105 D CA 1.317 55.128 54.000 -0.315 0.000 0.853 105 D CB 0.235 40.848 40.800 -0.312 0.000 0.967 105 D HN 0.378 nan 8.370 nan 0.000 0.496 106 H N -0.798 118.238 119.070 -0.057 0.000 3.016 106 H HA 0.348 4.905 4.556 0.001 0.000 0.362 106 H C -0.516 174.720 175.328 -0.152 0.000 1.233 106 H CA -0.619 55.352 56.048 -0.128 0.000 1.124 106 H CB 2.206 31.697 29.762 -0.450 0.000 1.850 106 H HN -0.193 nan 8.280 nan 0.000 0.549 107 I N 2.095 122.702 120.570 0.062 0.000 2.465 107 I HA 0.216 4.387 4.170 0.001 0.000 0.291 107 I C -0.676 175.501 176.117 0.099 0.000 1.014 107 I CA -0.594 60.693 61.300 -0.022 0.000 1.093 107 I CB 1.652 39.634 38.000 -0.030 0.000 1.267 107 I HN 0.375 nan 8.210 nan 0.000 0.431 108 F N 6.904 126.806 119.950 -0.080 0.000 2.445 108 F HA 0.599 5.127 4.527 0.001 0.000 0.348 108 F C -0.872 174.884 175.800 -0.074 0.000 1.125 108 F CA -0.642 57.343 58.000 -0.024 0.000 0.983 108 F CB 1.296 40.317 39.000 0.035 0.000 1.198 108 F HN 0.099 nan 8.300 nan 0.000 0.436 109 V N 6.110 125.649 119.914 -0.624 0.000 2.378 109 V HA 0.405 4.526 4.120 0.001 0.000 0.288 109 V C -0.790 174.847 176.094 -0.762 0.000 1.016 109 V CA -0.744 61.245 62.300 -0.519 0.000 0.840 109 V CB 1.276 32.912 31.823 -0.312 0.000 0.994 109 V HN 0.917 nan 8.190 nan 0.000 0.431 110 C N 6.661 125.584 119.300 -0.629 0.000 2.505 110 C HA 0.694 5.154 4.460 0.001 0.000 0.342 110 C C -0.213 174.586 174.990 -0.318 0.000 1.121 110 C CA -0.562 58.052 59.018 -0.673 0.000 1.306 110 C CB -0.338 26.951 27.740 -0.752 0.000 1.897 110 C HN 0.897 nan 8.230 nan 0.000 0.446 111 F N 3.941 123.880 119.950 -0.018 0.000 3.039 111 F HA -0.148 4.380 4.527 0.002 0.000 0.287 111 F C 0.754 176.569 175.800 0.025 0.000 0.956 111 F CA 1.129 59.147 58.000 0.030 0.000 0.971 111 F CB -1.826 37.244 39.000 0.117 0.000 0.943 111 F HN 0.451 nan 8.300 nan 0.000 0.766 112 V N -0.909 119.070 119.914 0.109 0.000 2.854 112 V HA -0.022 4.099 4.120 0.001 0.000 0.236 112 V C 2.122 178.247 176.094 0.051 0.000 1.157 112 V CA 0.885 63.245 62.300 0.101 0.000 1.187 112 V CB -0.170 31.657 31.823 0.007 0.000 0.949 112 V HN 0.399 nan 8.190 nan 0.000 0.488 113 L N 1.385 122.608 121.223 -0.000 0.000 2.187 113 L HA -0.201 4.140 4.340 0.001 0.000 0.213 113 L C 2.605 179.463 176.870 -0.019 0.000 1.100 113 L CA 2.107 56.946 54.840 -0.001 0.000 0.765 113 L CB -0.823 41.228 42.059 -0.013 0.000 0.904 113 L HN 0.613 nan 8.230 nan 0.000 0.437 114 E N -0.573 119.570 120.200 -0.095 0.000 2.204 114 E HA -0.236 4.115 4.350 0.001 0.000 0.195 114 E C 1.387 177.860 176.600 -0.212 0.000 0.990 114 E CA 1.272 57.556 56.400 -0.193 0.000 0.821 114 E CB -0.301 29.215 29.700 -0.306 0.000 0.750 114 E HN 0.599 nan 8.360 nan 0.000 0.477 115 H N 0.138 119.242 119.070 0.056 0.000 2.526 115 H HA 0.307 4.865 4.556 0.003 0.000 0.274 115 H C 0.444 175.812 175.328 0.067 0.000 0.999 115 H CA 0.145 56.225 56.048 0.053 0.000 1.157 115 H CB 0.215 30.011 29.762 0.058 0.000 1.407 115 H HN 0.151 nan 8.280 nan 0.000 0.568 116 L N 0.097 121.410 121.223 0.150 0.000 2.332 116 L HA 0.264 4.604 4.340 0.001 0.000 0.269 116 L C 1.529 178.473 176.870 0.122 0.000 1.016 116 L CA -0.336 54.605 54.840 0.168 0.000 0.809 116 L CB 2.002 44.177 42.059 0.193 0.000 1.280 116 L HN -0.025 nan 8.230 nan 0.000 0.447 117 Q N -0.312 119.565 119.800 0.128 0.000 2.394 117 Q HA 0.145 4.485 4.340 0.001 0.000 0.218 117 Q C -0.058 175.986 176.000 0.072 0.000 0.907 117 Q CA 0.264 56.109 55.803 0.069 0.000 0.919 117 Q CB 0.825 29.581 28.738 0.029 0.000 1.051 117 Q HN 0.686 nan 8.270 nan 0.000 0.538 118 S N 1.593 117.369 115.700 0.126 0.000 2.078 118 S HA 0.248 4.719 4.470 0.001 0.000 0.168 118 S C -2.310 172.427 174.600 0.228 0.000 1.542 118 S CA -0.948 57.330 58.200 0.130 0.000 1.223 118 S CB 1.316 64.548 63.200 0.053 0.000 1.152 118 S HN 0.211 nan 8.310 nan 0.000 0.452 119 P HA -0.176 nan 4.420 nan 0.000 0.216 119 P C 1.526 178.892 177.300 0.110 0.000 1.153 119 P CA 0.968 64.135 63.100 0.113 0.000 0.858 119 P CB 0.284 32.020 31.700 0.059 0.000 0.789 120 E N -0.355 119.906 120.200 0.102 0.000 2.097 120 E HA -0.247 4.103 4.350 0.001 0.000 0.196 120 E C 1.853 178.530 176.600 0.128 0.000 1.000 120 E CA 1.099 57.556 56.400 0.095 0.000 0.804 120 E CB -0.167 29.576 29.700 0.071 0.000 0.740 120 E HN 0.166 nan 8.360 nan 0.000 0.454 121 E N 0.004 120.315 120.200 0.184 0.000 2.110 121 E HA -0.172 4.179 4.350 0.001 0.000 0.193 121 E C 1.889 178.660 176.600 0.285 0.000 0.988 121 E CA 0.993 57.542 56.400 0.249 0.000 0.804 121 E CB -0.310 29.563 29.700 0.288 0.000 0.745 121 E HN 0.345 nan 8.360 nan 0.000 0.458 122 A N 0.993 123.952 122.820 0.231 0.000 1.930 122 A HA -0.103 4.218 4.320 0.001 0.000 0.217 122 A C 2.363 179.933 177.584 -0.023 0.000 1.175 122 A CA 0.941 52.903 52.037 -0.124 0.000 0.627 122 A CB -0.595 18.219 19.000 -0.309 0.000 0.815 122 A HN 0.183 nan 8.150 nan 0.000 0.443 123 L N -0.887 120.371 121.223 0.059 0.000 2.156 123 L HA -0.130 4.211 4.340 0.001 0.000 0.208 123 L C 2.500 179.471 176.870 0.168 0.000 1.095 123 L CA 1.239 56.157 54.840 0.131 0.000 0.770 123 L CB -0.333 41.830 42.059 0.173 0.000 0.914 123 L HN 0.335 nan 8.230 nan 0.000 0.439 124 K N -0.738 119.728 120.400 0.111 0.000 2.155 124 K HA -0.115 4.206 4.320 0.001 0.000 0.203 124 K C 2.400 179.037 176.600 0.061 0.000 1.052 124 K CA 1.289 57.610 56.287 0.057 0.000 0.948 124 K CB -0.060 32.470 32.500 0.050 0.000 0.728 124 K HN 0.127 nan 8.250 nan 0.000 0.448 125 S N 1.336 117.087 115.700 0.084 0.000 2.355 125 S HA -0.061 4.410 4.470 0.001 0.000 0.222 125 S C 1.982 176.628 174.600 0.078 0.000 1.031 125 S CA 0.803 59.052 58.200 0.082 0.000 0.993 125 S CB -0.142 63.106 63.200 0.081 0.000 0.859 125 S HN 0.180 nan 8.310 nan 0.000 0.453 126 L N 1.171 122.436 121.223 0.070 0.000 2.083 126 L HA -0.058 4.283 4.340 0.001 0.000 0.209 126 L C 2.700 179.649 176.870 0.132 0.000 1.083 126 L CA 1.532 56.424 54.840 0.087 0.000 0.752 126 L CB -0.469 41.626 42.059 0.061 0.000 0.899 126 L HN 0.343 nan 8.230 nan 0.000 0.433 127 K N 0.633 121.120 120.400 0.145 0.000 2.152 127 K HA -0.226 4.095 4.320 0.001 0.000 0.206 127 K C 2.063 178.688 176.600 0.042 0.000 1.048 127 K CA 1.404 57.740 56.287 0.081 0.000 0.933 127 K CB 0.086 32.480 32.500 -0.177 0.000 0.721 127 K HN 0.219 nan 8.250 nan 0.000 0.447 128 K N 0.061 120.493 120.400 0.052 0.000 2.057 128 K HA -0.116 4.204 4.320 0.001 0.000 0.207 128 K C 1.793 178.451 176.600 0.096 0.000 1.049 128 K CA 1.649 57.971 56.287 0.058 0.000 0.931 128 K CB 0.000 32.540 32.500 0.067 0.000 0.714 128 K HN 0.186 nan 8.250 nan 0.000 0.440 129 V N -0.522 119.483 119.914 0.151 0.000 3.623 129 V HA 0.123 4.244 4.120 0.001 0.000 0.271 129 V C 0.437 176.665 176.094 0.224 0.000 1.248 129 V CA -0.190 62.244 62.300 0.224 0.000 1.156 129 V CB -0.580 31.469 31.823 0.378 0.000 0.870 129 V HN 0.041 nan 8.190 nan 0.000 0.453 130 L N 2.728 124.044 121.223 0.155 0.000 2.334 130 L HA 0.506 4.847 4.340 0.001 0.000 0.277 130 L C 0.292 177.205 176.870 0.072 0.000 1.075 130 L CA -0.829 54.091 54.840 0.133 0.000 0.804 130 L CB 1.275 43.426 42.059 0.154 0.000 1.174 130 L HN 0.504 nan 8.230 nan 0.000 0.438 131 K N 4.299 124.719 120.400 0.033 0.000 2.154 131 K HA 0.540 4.861 4.320 0.001 0.000 0.264 131 K C -2.558 174.046 176.600 0.006 0.000 1.008 131 K CA -1.683 54.605 56.287 0.001 0.000 0.937 131 K CB 0.307 32.788 32.500 -0.032 0.000 1.002 131 K HN 0.355 nan 8.250 nan 0.000 0.469 132 P HA -0.022 nan 4.420 nan 0.000 0.264 132 P C 0.456 177.763 177.300 0.013 0.000 1.193 132 P CA 1.268 64.373 63.100 0.008 0.000 0.763 132 P CB 0.689 32.389 31.700 -0.000 0.000 0.810 133 G N 1.969 110.790 108.800 0.036 0.000 2.217 133 G HA2 -0.170 3.791 3.960 0.001 0.000 0.246 133 G HA3 -0.170 3.791 3.960 0.001 0.000 0.246 133 G C 0.669 175.597 174.900 0.047 0.000 0.990 133 G CA -0.153 44.972 45.100 0.042 0.000 0.627 133 G HN 0.873 nan 8.290 nan 0.000 0.522 134 G N -0.241 108.572 108.800 0.022 0.000 2.616 134 G HA2 0.661 4.622 3.960 0.001 0.000 0.268 134 G HA3 0.661 4.622 3.960 0.001 0.000 0.268 134 G C 0.350 175.330 174.900 0.133 0.000 1.213 134 G CA 1.113 46.193 45.100 -0.034 0.000 0.926 134 G HN 1.473 nan 8.290 nan 0.000 0.523 135 T N -2.621 112.074 114.554 0.235 0.000 2.916 135 T HA 0.679 5.030 4.350 0.001 0.000 0.292 135 T C -0.564 174.298 174.700 0.270 0.000 1.064 135 T CA -0.780 61.518 62.100 0.329 0.000 1.011 135 T CB 1.873 71.012 68.868 0.451 0.000 1.152 135 T HN 0.581 nan 8.240 nan 0.000 0.510 136 I N 0.752 121.383 120.570 0.103 0.000 2.608 136 I HA 0.595 4.766 4.170 0.001 0.000 0.295 136 I C -1.086 174.999 176.117 -0.053 0.000 1.049 136 I CA -0.487 60.788 61.300 -0.041 0.000 1.063 136 I CB 2.219 40.001 38.000 -0.362 0.000 1.248 136 I HN 0.829 nan 8.210 nan 0.000 0.424 137 T N 6.242 120.771 114.554 -0.042 0.000 2.812 137 T HA 0.537 4.888 4.350 0.001 0.000 0.282 137 T C -0.912 173.568 174.700 -0.366 0.000 0.990 137 T CA -0.409 61.576 62.100 -0.192 0.000 0.960 137 T CB 1.664 70.571 68.868 0.065 0.000 0.948 137 T HN 0.256 nan 8.240 nan 0.000 0.438 138 V N 4.853 124.494 119.914 -0.454 0.000 2.487 138 V HA 0.577 4.697 4.120 0.001 0.000 0.298 138 V C -0.518 175.337 176.094 -0.398 0.000 1.028 138 V CA -0.781 61.273 62.300 -0.409 0.000 0.860 138 V CB 1.656 33.302 31.823 -0.294 0.000 0.991 138 V HN 0.810 nan 8.190 nan 0.000 0.427 139 I N 4.518 124.843 120.570 -0.408 0.000 2.439 139 I HA 0.576 4.746 4.170 0.001 0.000 0.285 139 I C -0.624 175.394 176.117 -0.165 0.000 1.021 139 I CA -0.323 60.788 61.300 -0.314 0.000 1.091 139 I CB 1.817 39.534 38.000 -0.472 0.000 1.242 139 I HN 0.526 nan 8.210 nan 0.000 0.439 140 E N 3.951 124.240 120.200 0.149 0.000 2.367 140 E HA 0.539 4.889 4.350 0.001 0.000 0.273 140 E C -0.325 176.647 176.600 0.620 0.000 0.903 140 E CA -0.653 55.974 56.400 0.379 0.000 0.764 140 E CB 2.564 32.384 29.700 0.199 0.000 1.252 140 E HN 0.666 nan 8.360 nan 0.000 0.446 141 G N 0.110 109.307 108.800 0.662 0.000 2.535 141 G HA2 0.389 4.349 3.960 0.001 0.000 0.303 141 G HA3 0.389 4.349 3.960 0.001 0.000 0.303 141 G C -0.766 174.319 174.900 0.308 0.000 1.237 141 G CA -0.090 45.323 45.100 0.522 0.000 0.986 141 G HN 0.365 nan 8.290 nan 0.000 0.494 142 D N -1.802 118.716 120.400 0.196 0.000 2.323 142 D HA 0.140 4.781 4.640 0.001 0.000 0.242 142 D C 0.647 177.044 176.300 0.161 0.000 1.347 142 D CA -0.477 53.617 54.000 0.156 0.000 0.988 142 D CB 0.397 41.338 40.800 0.235 0.000 1.314 142 D HN 0.571 nan 8.370 nan 0.000 0.564 143 H N 1.520 120.736 119.070 0.243 0.000 2.518 143 H HA -0.047 4.509 4.556 0.000 0.000 0.289 143 H C 1.829 177.415 175.328 0.431 0.000 1.051 143 H CA 0.763 57.115 56.048 0.506 0.000 1.280 143 H CB 0.678 30.661 29.762 0.368 0.000 1.380 143 H HN 0.429 nan 8.280 nan 0.000 0.566 144 G N 0.077 109.074 108.800 0.328 0.000 2.679 144 G HA2 -0.192 3.769 3.960 0.001 0.000 0.212 144 G HA3 -0.192 3.769 3.960 0.001 0.000 0.212 144 G C 1.634 176.616 174.900 0.136 0.000 1.137 144 G CA 0.697 45.931 45.100 0.224 0.000 0.787 144 G HN 0.426 nan 8.290 nan 0.000 0.534 145 S N -1.506 114.227 115.700 0.055 0.000 2.575 145 S HA 0.091 4.562 4.470 0.001 0.000 0.215 145 S C 0.921 175.484 174.600 -0.061 0.000 0.966 145 S CA -0.344 57.846 58.200 -0.016 0.000 0.911 145 S CB -0.367 62.741 63.200 -0.153 0.000 0.780 145 S HN 0.173 nan 8.310 nan 0.000 0.514 146 C N 3.798 123.033 119.300 -0.108 0.000 2.464 146 C HA 0.719 5.180 4.460 0.001 0.000 0.370 146 C C -0.536 174.245 174.990 -0.350 0.000 1.267 146 C CA -0.844 57.978 59.018 -0.326 0.000 1.781 146 C CB -1.922 25.471 27.740 -0.577 0.000 2.431 146 C HN 0.612 nan 8.230 nan 0.000 0.556 147 Y N 4.681 124.640 120.300 -0.569 0.000 2.597 147 Y HA 0.880 5.431 4.550 0.001 0.000 0.340 147 Y C -0.845 174.643 175.900 -0.687 0.000 1.097 147 Y CA -1.981 55.678 58.100 -0.735 0.000 1.037 147 Y CB 0.619 38.800 38.460 -0.465 0.000 1.305 147 Y HN 0.619 nan 8.280 nan 0.000 0.463 148 F N -1.568 118.226 119.950 -0.261 0.000 2.831 148 F HA 0.653 5.180 4.527 0.001 0.000 0.318 148 F C -1.568 174.255 175.800 0.039 0.000 1.174 148 F CA -1.122 56.733 58.000 -0.242 0.000 0.918 148 F CB 1.819 40.597 39.000 -0.372 0.000 1.364 148 F HN 0.868 nan 8.300 nan 0.000 0.475 149 H N 1.228 120.450 119.070 0.253 0.000 2.856 149 H HA 0.413 4.970 4.556 0.001 0.000 0.355 149 H C -3.225 172.205 175.328 0.171 0.000 1.079 149 H CA -2.107 54.044 56.048 0.171 0.000 1.240 149 H CB 3.237 33.058 29.762 0.099 0.000 1.701 149 H HN 0.468 nan 8.280 nan 0.000 0.527 150 P HA 0.028 nan 4.420 nan 0.000 0.272 150 P C -0.613 176.696 177.300 0.015 0.000 1.223 150 P CA -0.260 62.550 63.100 -0.482 0.000 0.784 150 P CB 1.176 32.666 31.700 -0.350 0.000 0.923 151 E N 0.740 120.949 120.200 0.014 0.000 2.346 151 E HA 0.279 4.630 4.350 0.001 0.000 0.317 151 E C 0.967 177.617 176.600 0.084 0.000 1.404 151 E CA -0.131 56.293 56.400 0.041 0.000 1.534 151 E CB -1.052 28.637 29.700 -0.018 0.000 1.309 151 E HN 0.469 nan 8.360 nan 0.000 0.499 152 G N 2.080 110.986 108.800 0.177 0.000 2.272 152 G HA2 -0.119 3.841 3.960 0.001 0.000 0.247 152 G HA3 -0.119 3.841 3.960 0.001 0.000 0.247 152 G C 0.995 175.975 174.900 0.132 0.000 1.272 152 G CA -0.512 44.663 45.100 0.125 0.000 0.921 152 G HN 0.367 nan 8.290 nan 0.000 0.495 153 K N 2.531 122.976 120.400 0.074 0.000 2.148 153 K HA -0.060 4.261 4.320 0.001 0.000 0.204 153 K C 1.545 178.191 176.600 0.076 0.000 1.050 153 K CA 0.684 57.011 56.287 0.066 0.000 0.942 153 K CB -0.020 32.505 32.500 0.042 0.000 0.724 153 K HN 0.292 nan 8.250 nan 0.000 0.446 154 K N 1.181 121.616 120.400 0.058 0.000 2.103 154 K HA 0.061 4.382 4.320 0.001 0.000 0.204 154 K C 2.348 178.966 176.600 0.030 0.000 1.052 154 K CA 1.286 57.594 56.287 0.035 0.000 0.945 154 K CB -0.457 32.048 32.500 0.008 0.000 0.722 154 K HN 0.272 nan 8.250 nan 0.000 0.443 155 A N 1.432 124.291 122.820 0.065 0.000 1.933 155 A HA -0.119 4.202 4.320 0.001 0.000 0.218 155 A C 2.254 179.993 177.584 0.258 0.000 1.175 155 A CA 1.229 53.312 52.037 0.075 0.000 0.628 155 A CB -0.579 18.460 19.000 0.065 0.000 0.814 155 A HN 0.204 nan 8.150 nan 0.000 0.444 156 I N -0.474 120.285 120.570 0.315 0.000 2.315 156 I HA -0.232 3.939 4.170 0.001 0.000 0.248 156 I C 2.420 178.685 176.117 0.247 0.000 1.117 156 I CA 1.423 62.913 61.300 0.316 0.000 1.404 156 I CB -0.436 37.651 38.000 0.144 0.000 1.071 156 I HN 0.419 nan 8.210 nan 0.000 0.419 157 E N 1.164 121.454 120.200 0.151 0.000 2.072 157 E HA -0.193 4.158 4.350 0.001 0.000 0.191 157 E C 2.383 179.046 176.600 0.105 0.000 0.985 157 E CA 1.258 57.729 56.400 0.118 0.000 0.801 157 E CB -0.202 29.549 29.700 0.086 0.000 0.750 157 E HN 0.513 nan 8.360 nan 0.000 0.452 158 A N 2.074 124.906 122.820 0.019 0.000 1.877 158 A HA -0.196 4.125 4.320 0.001 0.000 0.216 158 A C 1.952 179.538 177.584 0.004 0.000 1.186 158 A CA 1.159 53.093 52.037 -0.171 0.000 0.620 158 A CB -1.122 17.569 19.000 -0.516 0.000 0.822 158 A HN 0.584 nan 8.150 nan 0.000 0.443 159 W N 1.240 122.521 121.300 -0.031 0.000 2.335 159 W HA -0.204 4.460 4.660 0.007 0.000 0.311 159 W C 1.374 177.947 176.519 0.089 0.000 1.213 159 W CA 1.959 59.329 57.345 0.043 0.000 1.274 159 W CB -0.397 29.149 29.460 0.144 0.000 1.148 159 W HN 0.380 nan 8.180 nan 0.000 0.498 160 N N 0.426 119.207 118.700 0.136 0.000 2.364 160 N HA -0.146 4.595 4.740 0.001 0.000 0.183 160 N C 1.655 177.166 175.510 0.001 0.000 1.022 160 N CA 1.553 54.636 53.050 0.054 0.000 0.883 160 N CB -1.025 37.543 38.487 0.135 0.000 0.965 160 N HN 0.125 nan 8.380 nan 0.000 0.438 161 C N 0.385 119.710 119.300 0.041 0.000 2.435 161 C HA 0.051 4.512 4.460 0.001 0.000 0.279 161 C C 2.732 177.735 174.990 0.021 0.000 1.321 161 C CA -0.000 59.073 59.018 0.092 0.000 1.752 161 C CB -1.099 26.811 27.740 0.282 0.000 1.959 161 C HN 0.442 nan 8.230 nan 0.000 0.500 162 L N 0.317 121.479 121.223 -0.103 0.000 2.046 162 L HA -0.159 4.182 4.340 0.001 0.000 0.208 162 L C 2.399 179.231 176.870 -0.065 0.000 1.077 162 L CA 1.617 56.367 54.840 -0.149 0.000 0.747 162 L CB -0.401 41.372 42.059 -0.477 0.000 0.896 162 L HN 0.372 nan 8.230 nan 0.000 0.432 163 I N -0.668 119.845 120.570 -0.095 0.000 2.202 163 I HA -0.296 3.875 4.170 0.001 0.000 0.242 163 I C 2.674 178.811 176.117 0.033 0.000 1.091 163 I CA 1.257 62.564 61.300 0.012 0.000 1.368 163 I CB -0.326 37.694 38.000 0.033 0.000 1.058 163 I HN 0.210 nan 8.210 nan 0.000 0.410 164 R N 0.221 120.740 120.500 0.031 0.000 2.081 164 R HA -0.101 4.240 4.340 0.001 0.000 0.235 164 R C 2.289 178.635 176.300 0.076 0.000 1.131 164 R CA 1.155 57.285 56.100 0.050 0.000 0.960 164 R CB -0.527 29.794 30.300 0.035 0.000 0.856 164 R HN 0.210 nan 8.270 nan 0.000 0.436 165 V N 1.087 121.040 119.914 0.064 0.000 2.358 165 V HA -0.269 3.851 4.120 0.001 0.000 0.246 165 V C 2.436 178.615 176.094 0.141 0.000 1.047 165 V CA 1.953 64.314 62.300 0.101 0.000 1.035 165 V CB -0.496 31.366 31.823 0.065 0.000 0.658 165 V HN 0.323 nan 8.190 nan 0.000 0.452 166 Q N 0.193 120.048 119.800 0.093 0.000 2.124 166 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 166 Q C 2.154 178.206 176.000 0.087 0.000 0.977 166 Q CA 2.101 57.955 55.803 0.084 0.000 0.850 166 Q CB -0.376 28.384 28.738 0.037 0.000 0.901 166 Q HN 0.620 nan 8.270 nan 0.000 0.429 167 A N -0.346 122.527 122.820 0.088 0.000 1.902 167 A HA -0.130 4.191 4.320 0.001 0.000 0.217 167 A C 0.969 178.626 177.584 0.121 0.000 1.181 167 A CA 0.818 52.906 52.037 0.086 0.000 0.623 167 A CB -0.831 18.218 19.000 0.082 0.000 0.818 167 A HN 0.578 nan 8.150 nan 0.000 0.443 171 G N 0.720 109.551 108.800 0.052 0.000 2.887 171 G HA2 0.523 4.484 3.960 0.001 0.000 0.277 171 G HA3 0.523 4.484 3.960 0.001 0.000 0.277 171 G C -0.977 173.938 174.900 0.025 0.000 1.346 171 G CA -0.338 44.797 45.100 0.058 0.000 1.058 171 G HN 0.034 nan 8.290 nan 0.000 0.535 172 N N -1.242 117.453 118.700 -0.008 0.000 2.594 172 N HA 0.160 4.901 4.740 0.001 0.000 0.280 172 N C 0.840 176.305 175.510 -0.074 0.000 1.156 172 N CA 0.042 53.079 53.050 -0.022 0.000 0.831 172 N CB 1.590 40.074 38.487 -0.005 0.000 1.379 172 N HN 0.328 nan 8.380 nan 0.000 0.536 173 S N 2.417 118.046 115.700 -0.119 0.000 2.547 173 S HA -0.011 4.460 4.470 0.001 0.000 0.235 173 S C 1.160 175.671 174.600 -0.148 0.000 0.980 173 S CA 0.371 58.404 58.200 -0.278 0.000 0.941 173 S CB -0.331 62.566 63.200 -0.506 0.000 0.763 173 S HN 0.588 nan 8.310 nan 0.000 0.532 174 L N 1.864 123.063 121.223 -0.040 0.000 2.653 174 L HA 0.239 4.580 4.340 0.001 0.000 0.231 174 L C 2.038 178.903 176.870 -0.008 0.000 1.153 174 L CA -0.062 54.785 54.840 0.013 0.000 0.933 174 L CB -0.225 41.851 42.059 0.029 0.000 1.175 174 L HN 0.289 nan 8.230 nan 0.000 0.473 175 V N -2.617 117.288 119.914 -0.016 0.000 2.490 175 V HA -0.083 4.038 4.120 0.001 0.000 0.250 175 V C 2.377 178.448 176.094 -0.037 0.000 1.061 175 V CA 1.757 64.043 62.300 -0.022 0.000 1.064 175 V CB -1.446 30.369 31.823 -0.012 0.000 0.670 175 V HN 0.388 nan 8.190 nan 0.000 0.461 176 G N 2.201 111.019 108.800 0.030 0.000 2.556 176 G HA2 -0.379 3.581 3.960 0.001 0.000 0.220 176 G HA3 -0.379 3.581 3.960 0.001 0.000 0.220 176 G C 1.691 176.321 174.900 -0.449 0.000 1.156 176 G CA 1.525 46.666 45.100 0.068 0.000 0.766 176 G HN 0.787 nan 8.290 nan 0.000 0.583 177 R N 0.735 120.872 120.500 -0.604 0.000 2.241 177 R HA -0.083 4.258 4.340 0.001 0.000 0.224 177 R C 1.884 177.904 176.300 -0.466 0.000 1.101 177 R CA 1.664 57.241 56.100 -0.873 0.000 0.995 177 R CB -0.382 29.661 30.300 -0.428 0.000 0.870 177 R HN 0.610 nan 8.270 nan 0.000 0.463 178 Q N 0.169 119.816 119.800 -0.254 0.000 2.175 178 Q HA 0.246 4.587 4.340 0.001 0.000 0.225 178 Q C 1.207 177.168 176.000 -0.064 0.000 0.837 178 Q CA -0.235 55.499 55.803 -0.115 0.000 1.032 178 Q CB 0.268 28.968 28.738 -0.063 0.000 1.137 178 Q HN 0.328 nan 8.270 nan 0.000 0.483 179 I N 0.084 120.601 120.570 -0.089 0.000 2.394 179 I HA -0.262 3.909 4.170 0.001 0.000 0.251 179 I C 2.009 178.114 176.117 -0.019 0.000 1.136 179 I CA 1.259 62.530 61.300 -0.048 0.000 1.425 179 I CB -0.167 37.807 38.000 -0.043 0.000 1.079 179 I HN 0.325 nan 8.210 nan 0.000 0.425 180 Y N 2.892 123.161 120.300 -0.052 0.000 2.089 180 Y HA -0.151 4.400 4.550 0.001 0.000 0.282 180 Y C -0.458 175.447 175.900 0.008 0.000 1.139 180 Y CA 1.818 59.914 58.100 -0.007 0.000 1.123 180 Y CB -1.472 36.989 38.460 0.001 0.000 0.980 180 Y HN 0.074 nan 8.280 nan 0.000 0.493 181 P HA -0.171 nan 4.420 nan 0.000 0.220 181 P C 1.668 178.960 177.300 -0.012 0.000 1.148 181 P CA 1.616 64.760 63.100 0.075 0.000 0.803 181 P CB -0.114 31.651 31.700 0.109 0.000 0.782 182 L N -1.350 119.862 121.223 -0.017 0.000 2.027 182 L HA -0.158 4.183 4.340 0.001 0.000 0.206 182 L C 2.565 179.437 176.870 0.002 0.000 1.074 182 L CA 1.062 55.900 54.840 -0.004 0.000 0.745 182 L CB -0.982 41.072 42.059 -0.008 0.000 0.898 182 L HN -0.070 nan 8.230 nan 0.000 0.433 183 L N -0.610 120.577 121.223 -0.059 0.000 2.093 183 L HA -0.188 4.153 4.340 0.001 0.000 0.208 183 L C 2.586 179.469 176.870 0.021 0.000 1.085 183 L CA 1.535 56.368 54.840 -0.012 0.000 0.755 183 L CB -0.986 40.967 42.059 -0.176 0.000 0.904 183 L HN 0.301 nan 8.230 nan 0.000 0.435 184 Q N -0.086 119.612 119.800 -0.170 0.000 2.050 184 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 184 Q C 1.911 177.899 176.000 -0.019 0.000 0.980 184 Q CA 1.458 57.177 55.803 -0.140 0.000 0.840 184 Q CB 0.056 28.673 28.738 -0.202 0.000 0.898 184 Q HN 0.450 nan 8.270 nan 0.000 0.424 185 E N 0.027 120.227 120.200 -0.000 0.000 2.268 185 E HA -0.037 4.314 4.350 0.001 0.000 0.195 185 E C 1.891 178.504 176.600 0.021 0.000 0.995 185 E CA 0.489 56.899 56.400 0.017 0.000 0.836 185 E CB -0.045 29.669 29.700 0.023 0.000 0.763 185 E HN 0.187 nan 8.360 nan 0.000 0.491 186 S N -0.751 114.982 115.700 0.055 0.000 2.555 186 S HA 0.073 4.544 4.470 0.001 0.000 0.230 186 S C 1.396 175.943 174.600 -0.090 0.000 0.978 186 S CA 0.756 58.988 58.200 0.055 0.000 0.934 186 S CB 0.212 63.554 63.200 0.236 0.000 0.766 186 S HN 0.495 nan 8.310 nan 0.000 0.533 187 G N 0.477 109.238 108.800 -0.066 0.000 2.141 187 G HA2 -0.229 3.732 3.960 0.001 0.000 0.231 187 G HA3 -0.229 3.732 3.960 0.001 0.000 0.231 187 G C 0.017 174.797 174.900 -0.200 0.000 0.984 187 G CA -0.444 44.571 45.100 -0.143 0.000 0.660 187 G HN 0.403 nan 8.290 nan 0.000 0.525 188 F N 1.213 121.145 119.950 -0.029 0.000 2.406 188 F HA 0.614 5.142 4.527 0.001 0.000 0.327 188 F C 1.006 176.796 175.800 -0.016 0.000 1.153 188 F CA -0.111 57.879 58.000 -0.016 0.000 1.218 188 F CB 0.696 39.683 39.000 -0.022 0.000 1.215 188 F HN -0.012 nan 8.300 nan 0.000 0.570 189 E N -0.118 120.216 120.200 0.224 0.000 2.339 189 E HA 0.280 4.630 4.350 0.001 0.000 0.262 189 E C -0.614 176.077 176.600 0.151 0.000 0.934 189 E CA -1.016 55.467 56.400 0.139 0.000 0.802 189 E CB 1.252 31.011 29.700 0.098 0.000 1.275 189 E HN 0.401 nan 8.360 nan 0.000 0.427 190 K N 0.580 121.054 120.400 0.124 0.000 3.071 190 K HA -0.189 4.132 4.320 0.001 0.000 0.262 190 K C -0.092 176.598 176.600 0.150 0.000 0.977 190 K CA 0.327 56.688 56.287 0.124 0.000 0.721 190 K CB -1.684 30.880 32.500 0.107 0.000 1.293 190 K HN 0.423 nan 8.250 nan 0.000 0.475 191 I N 1.090 121.753 120.570 0.155 0.000 2.529 191 I HA 0.133 4.304 4.170 0.001 0.000 0.284 191 I C 0.726 177.018 176.117 0.291 0.000 1.082 191 I CA 0.076 61.470 61.300 0.158 0.000 1.406 191 I CB 0.697 38.665 38.000 -0.054 0.000 1.405 191 I HN 0.116 nan 8.210 nan 0.000 0.548 192 R N 4.828 125.528 120.500 0.334 0.000 2.548 192 R HA 0.679 5.020 4.340 0.001 0.000 0.280 192 R C -1.697 174.880 176.300 0.462 0.000 1.061 192 R CA -0.745 55.590 56.100 0.391 0.000 0.915 192 R CB 2.621 33.115 30.300 0.324 0.000 1.210 192 R HN 0.330 nan 8.270 nan 0.000 0.442 193 V N 2.468 122.617 119.914 0.391 0.000 2.656 193 V HA 0.447 4.568 4.120 0.001 0.000 0.307 193 V C -0.540 175.741 176.094 0.312 0.000 1.051 193 V CA -0.764 61.726 62.300 0.317 0.000 0.893 193 V CB 2.160 34.160 31.823 0.295 0.000 0.999 193 V HN 0.879 nan 8.190 nan 0.000 0.426 194 E N 4.921 125.298 120.200 0.296 0.000 2.366 194 E HA 0.625 4.975 4.350 0.001 0.000 0.278 194 E C -3.149 173.537 176.600 0.144 0.000 0.923 194 E CA -2.100 54.446 56.400 0.244 0.000 0.761 194 E CB 3.071 32.929 29.700 0.264 0.000 1.231 194 E HN 0.418 nan 8.360 nan 0.000 0.443 195 P HA 0.283 nan 4.420 nan 0.000 0.277 195 P C -0.825 176.398 177.300 -0.130 0.000 1.240 195 P CA -0.594 62.333 63.100 -0.289 0.000 0.798 195 P CB 1.078 32.573 31.700 -0.342 0.000 0.979 199 Y N 6.247 126.505 120.300 -0.071 0.000 2.335 199 Y HA 0.869 5.420 4.550 0.001 0.000 0.338 199 Y C -0.668 175.226 175.900 -0.010 0.000 0.977 199 Y CA -1.124 56.952 58.100 -0.041 0.000 1.114 199 Y CB 1.436 39.873 38.460 -0.039 0.000 1.182 199 Y HN 0.571 nan 8.280 nan 0.000 0.463 200 I N 6.351 126.423 120.570 -0.831 0.000 2.582 200 I HA 0.407 4.577 4.170 0.001 0.000 0.292 200 I C -1.412 174.318 176.117 -0.645 0.000 1.066 200 I CA -0.814 60.109 61.300 -0.629 0.000 1.053 200 I CB 2.216 40.102 38.000 -0.191 0.000 1.241 200 I HN 0.703 nan 8.210 nan 0.000 0.421 201 D N 1.497 121.638 120.400 -0.433 0.000 2.652 201 D HA 0.213 4.854 4.640 0.001 0.000 0.285 201 D C 0.566 176.808 176.300 -0.095 0.000 1.173 201 D CA -0.575 53.312 54.000 -0.189 0.000 0.981 201 D CB 1.034 41.788 40.800 -0.077 0.000 1.440 201 D HN 0.393 nan 8.370 nan 0.000 0.485 202 S N -0.804 114.872 115.700 -0.039 0.000 2.493 202 S HA -0.187 4.284 4.470 0.001 0.000 0.243 202 S C 1.542 176.144 174.600 0.003 0.000 0.991 202 S CA 1.101 59.297 58.200 -0.007 0.000 0.957 202 S CB -0.944 62.273 63.200 0.028 0.000 0.756 202 S HN 0.617 nan 8.310 nan 0.000 0.521 203 S N 0.609 116.308 115.700 -0.002 0.000 2.603 203 S HA 0.210 4.680 4.470 0.001 0.000 0.220 203 S C 0.509 175.105 174.600 -0.007 0.000 0.967 203 S CA -0.384 57.822 58.200 0.009 0.000 0.920 203 S CB -0.350 62.865 63.200 0.025 0.000 0.773 203 S HN 0.563 nan 8.310 nan 0.000 0.529 204 K N 2.019 122.400 120.400 -0.033 0.000 2.877 204 K HA 0.277 4.598 4.320 0.001 0.000 0.176 204 K C -2.265 174.312 176.600 -0.039 0.000 1.075 204 K CA -1.960 54.303 56.287 -0.041 0.000 0.939 204 K CB 1.433 33.886 32.500 -0.077 0.000 1.237 204 K HN 0.154 nan 8.250 nan 0.000 0.607 205 P HA -0.266 nan 4.420 nan 0.000 0.218 205 P C 1.032 178.319 177.300 -0.021 0.000 1.148 205 P CA 1.471 64.560 63.100 -0.019 0.000 0.822 205 P CB 0.397 32.093 31.700 -0.007 0.000 0.784 206 E N 0.826 121.016 120.200 -0.017 0.000 2.110 206 E HA -0.145 4.205 4.350 0.001 0.000 0.193 206 E C 2.253 178.848 176.600 -0.008 0.000 0.988 206 E CA 1.014 57.407 56.400 -0.012 0.000 0.804 206 E CB -1.440 28.255 29.700 -0.009 0.000 0.745 206 E HN 0.307 nan 8.360 nan 0.000 0.458 207 L N 0.664 121.877 121.223 -0.017 0.000 2.179 207 L HA -0.054 4.287 4.340 0.001 0.000 0.208 207 L C 2.698 179.566 176.870 -0.004 0.000 1.096 207 L CA 0.405 55.243 54.840 -0.003 0.000 0.779 207 L CB -0.111 41.919 42.059 -0.047 0.000 0.922 207 L HN -0.020 nan 8.230 nan 0.000 0.443 208 V N 0.094 119.982 119.914 -0.043 0.000 2.255 208 V HA -0.357 3.764 4.120 0.001 0.000 0.247 208 V C 2.085 178.124 176.094 -0.090 0.000 1.051 208 V CA 2.383 64.638 62.300 -0.076 0.000 1.018 208 V CB -0.389 31.395 31.823 -0.065 0.000 0.641 208 V HN 0.468 nan 8.190 nan 0.000 0.445 209 D N -0.161 120.203 120.400 -0.060 0.000 2.103 209 D HA -0.054 4.587 4.640 0.001 0.000 0.199 209 D C 2.180 178.443 176.300 -0.061 0.000 0.978 209 D CA 1.378 55.340 54.000 -0.064 0.000 0.829 209 D CB -0.421 40.356 40.800 -0.037 0.000 0.981 209 D HN 0.331 nan 8.370 nan 0.000 0.464 210 G N -1.025 107.763 108.800 -0.020 0.000 2.402 210 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 210 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 210 G C 1.382 176.296 174.900 0.024 0.000 1.162 210 G CA 0.503 45.608 45.100 0.007 0.000 0.777 210 G HN 0.309 nan 8.290 nan 0.000 0.539 211 F N 0.645 120.514 119.950 -0.136 0.000 2.243 211 F HA 0.334 4.863 4.527 0.003 0.000 0.287 211 F C 2.470 178.084 175.800 -0.310 0.000 1.067 211 F CA 0.252 58.146 58.000 -0.176 0.000 1.304 211 F CB -0.035 38.877 39.000 -0.147 0.000 1.087 211 F HN 0.018 nan 8.300 nan 0.000 0.513 212 I N 0.108 120.457 120.570 -0.369 0.000 2.162 212 I HA -0.282 3.889 4.170 0.001 0.000 0.238 212 I C 2.222 178.031 176.117 -0.514 0.000 1.076 212 I CA 1.382 62.294 61.300 -0.646 0.000 1.353 212 I CB -0.694 36.948 38.000 -0.597 0.000 1.063 212 I HN 0.111 nan 8.210 nan 0.000 0.408 213 L N 0.350 121.357 121.223 -0.359 0.000 2.109 213 L HA -0.117 4.224 4.340 0.001 0.000 0.207 213 L C 1.987 178.721 176.870 -0.227 0.000 1.086 213 L CA 1.359 56.016 54.840 -0.304 0.000 0.760 213 L CB -0.383 41.553 42.059 -0.205 0.000 0.910 213 L HN 0.217 nan 8.230 nan 0.000 0.437 214 K N -1.550 118.731 120.400 -0.198 0.000 2.358 214 K HA 0.158 4.479 4.320 0.001 0.000 0.200 214 K C 1.048 177.545 176.600 -0.172 0.000 1.030 214 K CA 0.161 56.362 56.287 -0.143 0.000 1.097 214 K CB 0.852 33.302 32.500 -0.083 0.000 0.862 214 K HN 0.177 nan 8.250 nan 0.000 0.534 215 T N 0.372 114.749 114.554 -0.296 0.000 3.321 215 T HA 0.133 4.484 4.350 0.001 0.000 0.251 215 T C 1.631 176.086 174.700 -0.409 0.000 0.999 215 T CA -0.180 61.709 62.100 -0.351 0.000 1.186 215 T CB 0.186 68.758 68.868 -0.494 0.000 1.163 215 T HN -0.112 nan 8.240 nan 0.000 0.399 216 I N 2.021 122.219 120.570 -0.620 0.000 2.090 216 I HA -0.084 4.086 4.170 0.001 0.000 0.236 216 I C 2.434 178.417 176.117 -0.224 0.000 1.064 216 I CA 1.674 62.702 61.300 -0.453 0.000 1.324 216 I CB -1.056 36.532 38.000 -0.686 0.000 1.044 216 I HN 0.242 nan 8.210 nan 0.000 0.399 217 I N 0.366 120.766 120.570 -0.284 0.000 2.163 217 I HA -0.158 4.013 4.170 0.001 0.000 0.243 217 I C -1.130 174.937 176.117 -0.083 0.000 1.085 217 I CA 0.765 61.953 61.300 -0.188 0.000 1.347 217 I CB -1.654 36.178 38.000 -0.279 0.000 1.044 217 I HN 0.161 nan 8.210 nan 0.000 0.408 221 E N 1.497 121.858 120.200 0.268 0.000 2.171 221 E HA -0.178 4.173 4.350 0.001 0.000 0.197 221 E C 2.104 178.821 176.600 0.194 0.000 0.997 221 E CA 1.623 58.230 56.400 0.346 0.000 0.810 221 E CB -0.319 29.497 29.700 0.194 0.000 0.738 221 E HN 0.691 nan 8.360 nan 0.000 0.467 222 G N 1.269 110.139 108.800 0.117 0.000 2.527 222 G HA2 -0.160 3.801 3.960 0.001 0.000 0.219 222 G HA3 -0.160 3.801 3.960 0.001 0.000 0.219 222 G C 1.482 176.401 174.900 0.031 0.000 1.117 222 G CA 1.139 46.272 45.100 0.054 0.000 0.759 222 G HN 0.301 nan 8.290 nan 0.000 0.556 223 V N -2.866 117.083 119.914 0.060 0.000 3.253 223 V HA 0.415 4.536 4.120 0.001 0.000 0.320 223 V C 1.767 177.732 176.094 -0.216 0.000 1.442 223 V CA 0.398 62.691 62.300 -0.011 0.000 1.097 223 V CB 0.293 32.151 31.823 0.058 0.000 1.008 223 V HN 0.223 nan 8.190 nan 0.000 0.463 224 K N 1.552 121.695 120.400 -0.427 0.000 1.991 224 K HA -0.241 4.080 4.320 0.001 0.000 0.212 224 K C 1.957 178.127 176.600 -0.716 0.000 1.049 224 K CA 2.595 58.177 56.287 -1.176 0.000 0.932 224 K CB -0.083 31.790 32.500 -1.045 0.000 0.717 224 K HN 0.565 nan 8.250 nan 0.000 0.441 225 E N 0.251 120.211 120.200 -0.401 0.000 2.110 225 E HA -0.230 4.121 4.350 0.001 0.000 0.193 225 E C 2.063 178.542 176.600 -0.203 0.000 0.988 225 E CA 1.482 57.724 56.400 -0.263 0.000 0.804 225 E CB -0.003 29.597 29.700 -0.166 0.000 0.745 225 E HN 0.359 nan 8.360 nan 0.000 0.458 226 Q N 0.043 119.740 119.800 -0.172 0.000 2.119 226 Q HA -0.100 4.240 4.340 0.001 0.000 0.201 226 Q C 1.886 177.803 176.000 -0.139 0.000 0.972 226 Q CA 1.834 57.570 55.803 -0.112 0.000 0.847 226 Q CB -0.007 28.696 28.738 -0.058 0.000 0.903 226 Q HN 0.095 nan 8.270 nan 0.000 0.433 227 S N 0.056 115.645 115.700 -0.186 0.000 2.387 227 S HA -0.040 4.430 4.470 0.001 0.000 0.226 227 S C 1.764 176.273 174.600 -0.152 0.000 1.026 227 S CA 0.952 59.063 58.200 -0.149 0.000 0.972 227 S CB -0.213 62.914 63.200 -0.122 0.000 0.814 227 S HN 0.367 nan 8.310 nan 0.000 0.477 228 L N 0.807 121.901 121.223 -0.216 0.000 2.083 228 L HA -0.069 4.272 4.340 0.001 0.000 0.209 228 L C 1.180 177.981 176.870 -0.115 0.000 1.083 228 L CA 0.994 55.736 54.840 -0.163 0.000 0.752 228 L CB -0.343 41.594 42.059 -0.204 0.000 0.899 228 L HN 0.189 nan 8.230 nan 0.000 0.433 232 I N -2.917 117.635 120.570 -0.029 0.000 3.976 232 I HA 0.526 4.696 4.170 0.001 0.000 0.337 232 I C 0.306 176.451 176.117 0.047 0.000 1.359 232 I CA 0.053 61.354 61.300 0.001 0.000 1.098 232 I CB 0.688 38.682 38.000 -0.009 0.000 1.027 232 I HN 0.200 nan 8.210 nan 0.000 0.394 233 I N 0.378 120.981 120.570 0.054 0.000 2.836 233 I HA 0.334 4.505 4.170 0.001 0.000 0.298 233 I C -1.508 174.660 176.117 0.085 0.000 1.600 233 I CA -0.705 60.658 61.300 0.106 0.000 0.972 233 I CB 1.893 40.024 38.000 0.219 0.000 1.385 233 I HN -0.143 nan 8.210 nan 0.000 0.520 234 K N 3.693 124.156 120.400 0.105 0.000 2.118 234 K HA 0.298 4.618 4.320 0.001 0.000 0.254 234 K C 0.559 177.233 176.600 0.124 0.000 0.961 234 K CA -0.538 55.797 56.287 0.080 0.000 0.876 234 K CB 1.459 33.996 32.500 0.063 0.000 1.077 234 K HN 0.553 nan 8.250 nan 0.000 0.440 235 E N 1.900 122.144 120.200 0.074 0.000 2.171 235 E HA -0.242 4.109 4.350 0.001 0.000 0.197 235 E C 1.331 178.022 176.600 0.151 0.000 0.997 235 E CA 1.469 57.922 56.400 0.089 0.000 0.810 235 E CB 0.386 30.102 29.700 0.026 0.000 0.738 235 E HN 0.658 nan 8.360 nan 0.000 0.467 236 E N 0.474 120.740 120.200 0.110 0.000 2.006 236 E HA -0.186 4.165 4.350 0.001 0.000 0.192 236 E C 1.967 178.635 176.600 0.113 0.000 0.993 236 E CA 1.385 57.843 56.400 0.096 0.000 0.808 236 E CB -0.128 29.609 29.700 0.062 0.000 0.764 236 E HN 0.375 nan 8.360 nan 0.000 0.449 237 E N 0.368 120.636 120.200 0.113 0.000 2.204 237 E HA -0.217 4.133 4.350 0.001 0.000 0.195 237 E C 2.138 178.806 176.600 0.113 0.000 0.990 237 E CA 0.818 57.276 56.400 0.096 0.000 0.821 237 E CB -0.772 28.982 29.700 0.090 0.000 0.750 237 E HN 0.530 nan 8.360 nan 0.000 0.477 238 W N 2.516 123.830 121.300 0.023 0.000 2.355 238 W HA -0.150 4.515 4.660 0.009 0.000 0.309 238 W C 1.465 178.000 176.519 0.027 0.000 1.206 238 W CA 1.900 59.261 57.345 0.026 0.000 1.284 238 W CB -0.027 29.443 29.460 0.016 0.000 1.145 238 W HN 0.104 nan 8.180 nan 0.000 0.502 239 E N 0.360 120.693 120.200 0.222 0.000 2.077 239 E HA -0.272 4.079 4.350 0.001 0.000 0.193 239 E C 1.989 178.585 176.600 -0.008 0.000 0.989 239 E CA 1.526 57.997 56.400 0.118 0.000 0.800 239 E CB -0.324 29.455 29.700 0.132 0.000 0.746 239 E HN -0.054 nan 8.360 nan 0.000 0.452 240 K N 0.918 121.318 120.400 -0.000 0.000 2.097 240 K HA -0.094 4.227 4.320 0.001 0.000 0.206 240 K C 1.959 178.522 176.600 -0.063 0.000 1.049 240 K CA 1.551 57.827 56.287 -0.019 0.000 0.933 240 K CB -0.753 31.750 32.500 0.004 0.000 0.717 240 K HN 0.155 nan 8.250 nan 0.000 0.442 241 G N 0.920 109.647 108.800 -0.122 0.000 2.422 241 G HA2 -0.172 3.788 3.960 0.001 0.000 0.218 241 G HA3 -0.172 3.788 3.960 0.001 0.000 0.218 241 G C 1.391 176.158 174.900 -0.222 0.000 1.146 241 G CA 0.842 45.833 45.100 -0.181 0.000 0.769 241 G HN 0.249 nan 8.290 nan 0.000 0.547 242 I N 1.087 121.491 120.570 -0.277 0.000 2.252 242 I HA -0.083 4.088 4.170 0.001 0.000 0.245 242 I C 2.549 178.666 176.117 0.001 0.000 1.102 242 I CA 1.330 62.531 61.300 -0.165 0.000 1.385 242 I CB -0.883 37.048 38.000 -0.114 0.000 1.064 242 I HN 0.234 nan 8.210 nan 0.000 0.414 243 E N 1.557 121.738 120.200 -0.032 0.000 2.110 243 E HA -0.213 4.138 4.350 0.001 0.000 0.193 243 E C 2.006 178.608 176.600 0.002 0.000 0.988 243 E CA 1.453 57.840 56.400 -0.023 0.000 0.804 243 E CB -0.075 29.596 29.700 -0.048 0.000 0.745 243 E HN 0.481 nan 8.360 nan 0.000 0.458 244 E N -0.136 120.046 120.200 -0.030 0.000 2.152 244 E HA -0.103 4.248 4.350 0.001 0.000 0.192 244 E C 2.189 178.740 176.600 -0.083 0.000 0.983 244 E CA 0.708 57.089 56.400 -0.032 0.000 0.818 244 E CB -0.082 29.610 29.700 -0.013 0.000 0.758 244 E HN 0.324 nan 8.360 nan 0.000 0.467 245 L N 0.173 121.313 121.223 -0.139 0.000 2.093 245 L HA -0.179 4.162 4.340 0.001 0.000 0.208 245 L C 2.259 178.999 176.870 -0.217 0.000 1.085 245 L CA 1.182 55.856 54.840 -0.278 0.000 0.755 245 L CB -0.356 41.530 42.059 -0.287 0.000 0.904 245 L HN 0.170 nan 8.230 nan 0.000 0.435 246 H N -0.430 118.542 119.070 -0.164 0.000 2.421 246 H HA -0.189 4.367 4.556 0.001 0.000 0.298 246 H C 2.225 177.495 175.328 -0.097 0.000 1.087 246 H CA 1.434 57.406 56.048 -0.127 0.000 1.330 246 H CB 0.110 29.817 29.762 -0.093 0.000 1.388 246 H HN 0.124 nan 8.280 nan 0.000 0.526 247 K N 0.115 120.534 120.400 0.031 0.000 2.209 247 K HA -0.120 4.201 4.320 0.001 0.000 0.204 247 K C 1.816 178.411 176.600 -0.007 0.000 1.048 247 K CA 1.521 57.814 56.287 0.010 0.000 0.940 247 K CB 0.100 32.598 32.500 -0.004 0.000 0.729 247 K HN 0.465 nan 8.250 nan 0.000 0.451 248 T N -2.609 111.924 114.554 -0.035 0.000 3.072 248 T HA 0.050 4.401 4.350 0.001 0.000 0.266 248 T C 1.391 176.088 174.700 -0.004 0.000 1.127 248 T CA 0.735 62.847 62.100 0.021 0.000 1.107 248 T CB 0.155 69.071 68.868 0.079 0.000 0.910 248 T HN 0.147 nan 8.240 nan 0.000 0.513 249 A N 0.336 123.117 122.820 -0.065 0.000 2.423 249 A HA 0.429 4.750 4.320 0.001 0.000 0.246 249 A C 0.588 178.160 177.584 -0.020 0.000 1.278 249 A CA -0.554 51.434 52.037 -0.080 0.000 0.903 249 A CB 0.063 18.966 19.000 -0.161 0.000 0.997 249 A HN 0.632 nan 8.150 nan 0.000 0.510 250 E N -0.844 119.364 120.200 0.013 0.000 2.396 250 E HA 0.236 4.587 4.350 0.001 0.000 0.251 250 E C -0.659 175.989 176.600 0.079 0.000 0.949 250 E CA -0.998 55.433 56.400 0.052 0.000 0.834 250 E CB 0.597 30.333 29.700 0.059 0.000 1.309 250 E HN 0.449 nan 8.360 nan 0.000 0.405 251 H N -0.036 119.046 119.070 0.019 0.000 3.125 251 H HA -0.053 4.503 4.556 0.001 0.000 0.310 251 H C 0.828 176.184 175.328 0.047 0.000 0.980 251 H CA 2.060 58.125 56.048 0.029 0.000 1.422 251 H CB 0.255 30.032 29.762 0.024 0.000 1.432 251 H HN 0.809 nan 8.280 nan 0.000 0.577 252 G N 3.159 111.727 108.800 -0.387 0.000 2.241 252 G HA2 -0.241 3.720 3.960 0.001 0.000 0.244 252 G HA3 -0.241 3.720 3.960 0.001 0.000 0.244 252 G C 0.613 175.535 174.900 0.038 0.000 0.998 252 G CA 0.174 45.160 45.100 -0.189 0.000 0.621 252 G HN 0.984 nan 8.290 nan 0.000 0.519 253 G N 0.058 108.878 108.800 0.035 0.000 2.448 253 G HA2 0.729 4.689 3.960 0.001 0.000 0.285 253 G HA3 0.729 4.689 3.960 0.001 0.000 0.285 253 G C 0.112 175.080 174.900 0.114 0.000 1.176 253 G CA 0.998 46.162 45.100 0.105 0.000 0.852 253 G HN 1.457 nan 8.290 nan 0.000 0.530 254 T N -1.947 112.719 114.554 0.187 0.000 2.896 254 T HA 0.729 5.079 4.350 0.001 0.000 0.297 254 T C -1.318 173.515 174.700 0.222 0.000 1.108 254 T CA -0.832 61.353 62.100 0.141 0.000 1.004 254 T CB 2.041 71.011 68.868 0.170 0.000 1.159 254 T HN 0.511 nan 8.240 nan 0.000 0.499 255 F N 0.199 120.120 119.950 -0.049 0.000 2.608 255 F HA 0.665 5.192 4.527 0.000 0.000 0.309 255 F C -1.411 174.317 175.800 -0.120 0.000 1.103 255 F CA -0.615 57.365 58.000 -0.034 0.000 0.954 255 F CB 1.756 40.737 39.000 -0.032 0.000 1.267 255 F HN 1.019 nan 8.300 nan 0.000 0.444 256 C N 4.018 123.034 119.300 -0.474 0.000 2.609 256 C HA 0.681 5.142 4.460 0.001 0.000 0.313 256 C C -1.643 173.148 174.990 -0.333 0.000 1.175 256 C CA -1.128 57.641 59.018 -0.415 0.000 1.434 256 C CB 1.092 28.256 27.740 -0.959 0.000 2.005 256 C HN 0.766 nan 8.230 nan 0.000 0.471 257 Y N 0.720 120.915 120.300 -0.176 0.000 2.482 257 Y HA 0.587 5.138 4.550 0.001 0.000 0.334 257 Y C -0.383 175.426 175.900 -0.152 0.000 1.091 257 Y CA -0.001 58.036 58.100 -0.105 0.000 1.027 257 Y CB 1.822 40.377 38.460 0.158 0.000 1.306 257 Y HN 0.701 nan 8.280 nan 0.000 0.446 258 T N 6.260 120.439 114.554 -0.626 0.000 2.841 258 T HA 0.579 4.929 4.350 0.001 0.000 0.283 258 T C -1.215 173.179 174.700 -0.511 0.000 1.000 258 T CA -0.383 61.469 62.100 -0.414 0.000 0.977 258 T CB 0.716 69.354 68.868 -0.383 0.000 0.979 258 T HN 0.360 nan 8.240 nan 0.000 0.446 259 F N 1.293 121.145 119.950 -0.163 0.000 2.523 259 F HA 0.737 5.264 4.527 0.000 0.000 0.329 259 F C -0.444 175.136 175.800 -0.367 0.000 1.061 259 F CA -1.183 56.814 58.000 -0.006 0.000 0.967 259 F CB 1.333 40.424 39.000 0.151 0.000 1.218 259 F HN 0.444 nan 8.300 nan 0.000 0.480 260 F N 1.157 121.254 119.950 0.246 0.000 2.507 260 F HA 0.483 5.010 4.527 0.001 0.000 0.325 260 F C -0.344 175.444 175.800 -0.019 0.000 1.116 260 F CA -0.935 57.118 58.000 0.089 0.000 0.930 260 F CB 2.085 41.118 39.000 0.055 0.000 1.146 260 F HN 0.197 nan 8.300 nan 0.000 0.447 261 K N 1.963 122.368 120.400 0.009 0.000 2.376 261 K HA 0.773 5.094 4.320 0.001 0.000 0.257 261 K C -0.631 175.661 176.600 -0.513 0.000 0.939 261 K CA -0.505 55.587 56.287 -0.325 0.000 0.809 261 K CB 1.681 33.923 32.500 -0.430 0.000 1.121 261 K HN 0.847 nan 8.250 nan 0.000 0.425 262 G N 2.998 111.434 108.800 -0.607 0.000 2.533 262 G HA2 0.579 4.540 3.960 0.001 0.000 0.304 262 G HA3 0.579 4.540 3.960 0.001 0.000 0.304 262 G C -1.654 172.867 174.900 -0.632 0.000 1.263 262 G CA -0.650 44.186 45.100 -0.440 0.000 0.964 262 G HN 0.479 nan 8.290 nan 0.000 0.479 263 W N 0.048 121.332 121.300 -0.026 0.000 2.915 263 W HA 0.653 5.315 4.660 0.003 0.000 0.337 263 W C -0.015 176.452 176.519 -0.087 0.000 1.102 263 W CA -0.924 56.393 57.345 -0.047 0.000 1.224 263 W CB 2.735 32.197 29.460 0.003 0.000 1.416 263 W HN 0.884 nan 8.180 nan 0.000 0.503 264 G N 0.675 109.505 108.800 0.049 0.000 2.659 264 G HA2 0.635 4.596 3.960 0.001 0.000 0.296 264 G HA3 0.635 4.596 3.960 0.001 0.000 0.296 264 G C -1.644 173.325 174.900 0.115 0.000 1.369 264 G CA -0.427 44.649 45.100 -0.040 0.000 0.937 264 G HN 0.099 nan 8.290 nan 0.000 0.485 265 T N 0.718 115.448 114.554 0.294 0.000 2.824 265 T HA 0.399 4.749 4.350 0.001 0.000 0.282 265 T C -0.090 174.846 174.700 0.394 0.000 0.993 265 T CA -0.631 61.655 62.100 0.309 0.000 0.967 265 T CB 1.816 70.801 68.868 0.196 0.000 0.960 265 T HN 0.564 nan 8.240 nan 0.000 0.441 266 K N 2.262 122.855 120.400 0.321 0.000 2.379 266 K HA 0.466 4.787 4.320 0.001 0.000 0.284 266 K C 0.482 177.116 176.600 0.057 0.000 1.044 266 K CA -0.237 56.124 56.287 0.124 0.000 0.974 266 K CB 0.237 32.786 32.500 0.082 0.000 0.962 266 K HN 0.786 nan 8.250 nan 0.000 0.474 267 E N 2.186 122.386 120.200 0.001 0.000 2.383 267 E HA 0.370 4.721 4.350 0.001 0.000 0.264 267 E C 0.240 176.837 176.600 -0.005 0.000 1.050 267 E CA -0.072 56.332 56.400 0.006 0.000 0.896 267 E CB 1.165 30.861 29.700 -0.007 0.000 0.982 267 E HN 0.824 nan 8.360 nan 0.000 0.424 268 G N 0.000 108.803 108.800 0.005 0.000 5.446 268 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 268 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 268 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 268 G HN 0.000 nan 8.290 nan 0.000 0.925