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 3fjl_1_A DATA FIRST_RESID 33 DATA SEQUENCE GDERFYAEHL MPTLQGLLDP ESAHRLAVRF TSLGLLPXXX FQDSDMLEVR DATA SEQUENCE VLGHKFRNPV GIAAGFDKHG EAVDGLYKMG FGFVEIGSVT PKPQEGNPRP DATA SEQUENCE RVFRLPEDQA VINRYGFNSH GLSVVEHRLR ARQQKQAKLT EDGLPLGVNL DATA SEQUENCE GKNKTSVDAA EDYAEGVRVL GPLADYLVVN VSSPNTAGLR SLQGKAELRR DATA SEQUENCE LLTKVLQERD GLRRVHRPAV LVKIAPDLTS QDKEDIASVV KELGIDGLIV DATA SEQUENCE TNTTVSRPAG LQGALRSETG GLSGKPLRDL STQTIREMYA LTQGRVPIIG DATA SEQUENCE VGGVSSGQDA LEKIRAGASL VQLYTALTFW GPPVVGKVKR ELEALLKEQG DATA SEQUENCE FGGVTDAIGA DHRR 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 33 G C 0.000 175.015 174.900 0.191 0.000 0.946 33 G CA 0.000 45.223 45.100 0.205 0.000 0.502 34 D N 0.476 121.076 120.400 0.332 0.000 2.232 34 D HA 0.410 5.052 4.640 0.003 0.000 0.242 34 D C 1.387 177.894 176.300 0.345 0.000 1.093 34 D CA -0.497 53.670 54.000 0.278 0.000 0.845 34 D CB 1.390 42.340 40.800 0.249 0.000 1.124 34 D HN 0.303 nan 8.370 nan 0.000 0.467 35 E N 2.342 122.654 120.200 0.186 0.000 2.058 35 E HA -0.233 4.119 4.350 0.003 0.000 0.194 35 E C 1.704 178.418 176.600 0.190 0.000 0.997 35 E CA 0.850 57.336 56.400 0.144 0.000 0.801 35 E CB 0.128 29.840 29.700 0.021 0.000 0.746 35 E HN 0.428 nan 8.360 nan 0.000 0.450 36 R N -0.162 120.438 120.500 0.166 0.000 2.081 36 R HA -0.149 4.193 4.340 0.003 0.000 0.235 36 R C 2.202 178.637 176.300 0.224 0.000 1.131 36 R CA 1.231 57.418 56.100 0.146 0.000 0.960 36 R CB -0.251 30.123 30.300 0.122 0.000 0.856 36 R HN 0.149 nan 8.270 nan 0.000 0.436 37 F N -0.021 120.034 119.950 0.175 0.000 2.102 37 F HA -0.213 4.316 4.527 0.003 0.000 0.298 37 F C 1.504 177.384 175.800 0.134 0.000 1.105 37 F CA 1.444 59.558 58.000 0.190 0.000 1.239 37 F CB -0.558 38.523 39.000 0.135 0.000 0.991 37 F HN -0.007 nan 8.300 nan 0.000 0.474 38 Y N 0.161 120.486 120.300 0.043 0.000 2.145 38 Y HA -0.152 4.399 4.550 0.002 0.000 0.286 38 Y C 2.680 178.592 175.900 0.021 0.000 1.145 38 Y CA 1.824 59.904 58.100 -0.033 0.000 1.148 38 Y CB -1.198 37.322 38.460 0.098 0.000 0.981 38 Y HN 0.142 nan 8.280 nan 0.000 0.507 39 A N -0.199 122.795 122.820 0.290 0.000 1.902 39 A HA -0.198 4.124 4.320 0.003 0.000 0.217 39 A C 1.935 179.623 177.584 0.172 0.000 1.181 39 A CA 2.131 54.389 52.037 0.369 0.000 0.623 39 A CB -0.495 18.683 19.000 0.297 0.000 0.818 39 A HN 0.525 nan 8.150 nan 0.000 0.443 40 E N -2.483 117.696 120.200 -0.034 0.000 2.307 40 E HA 0.070 4.422 4.350 0.003 0.000 0.195 40 E C 1.482 177.809 176.600 -0.456 0.000 0.975 40 E CA 0.634 56.882 56.400 -0.253 0.000 0.878 40 E CB 0.137 29.604 29.700 -0.389 0.000 0.845 40 E HN 0.856 nan 8.360 nan 0.000 0.488 41 H N -0.911 118.054 119.070 -0.174 0.000 2.247 41 H HA 0.214 4.771 4.556 0.002 0.000 0.267 41 H C 1.869 176.959 175.328 -0.396 0.000 0.952 41 H CA -0.079 55.790 56.048 -0.298 0.000 1.250 41 H CB 0.333 29.873 29.762 -0.370 0.000 1.441 41 H HN -0.103 nan 8.280 nan 0.000 0.553 42 L N 0.304 121.194 121.223 -0.555 0.000 1.994 42 L HA -0.176 4.166 4.340 0.003 0.000 0.208 42 L C 2.110 178.841 176.870 -0.231 0.000 1.071 42 L CA 1.144 55.686 54.840 -0.496 0.000 0.745 42 L CB -0.246 41.331 42.059 -0.803 0.000 0.892 42 L HN 0.370 nan 8.230 nan 0.000 0.431 43 M N -0.502 119.016 119.600 -0.137 0.000 2.067 43 M HA -0.102 4.380 4.480 0.003 0.000 0.260 43 M C -0.025 176.232 176.300 -0.073 0.000 1.069 43 M CA 1.895 57.159 55.300 -0.060 0.000 1.117 43 M CB -2.434 30.172 32.600 0.009 0.000 1.334 43 M HN 0.062 nan 8.290 nan 0.000 0.407 44 P HA -0.075 nan 4.420 nan 0.000 0.218 44 P C 1.517 178.791 177.300 -0.044 0.000 1.148 44 P CA 1.395 64.472 63.100 -0.039 0.000 0.822 44 P CB -0.286 31.400 31.700 -0.023 0.000 0.784 45 T N 0.182 114.702 114.554 -0.058 0.000 2.701 45 T HA -0.138 4.214 4.350 0.003 0.000 0.263 45 T C 1.673 176.339 174.700 -0.057 0.000 1.040 45 T CA 1.097 63.167 62.100 -0.051 0.000 1.147 45 T CB -1.010 67.821 68.868 -0.062 0.000 0.865 45 T HN 0.021 nan 8.240 nan 0.000 0.426 46 L N 1.438 122.616 121.223 -0.076 0.000 2.013 46 L HA -0.146 4.196 4.340 0.003 0.000 0.212 46 L C 2.336 179.169 176.870 -0.061 0.000 1.073 46 L CA 1.831 56.629 54.840 -0.070 0.000 0.753 46 L CB -0.806 41.205 42.059 -0.079 0.000 0.890 46 L HN 0.266 nan 8.230 nan 0.000 0.432 47 Q N -0.751 119.006 119.800 -0.071 0.000 2.224 47 Q HA -0.076 4.266 4.340 0.003 0.000 0.203 47 Q C 2.012 177.983 176.000 -0.048 0.000 0.970 47 Q CA 1.096 56.854 55.803 -0.075 0.000 0.865 47 Q CB -0.388 28.291 28.738 -0.098 0.000 0.922 47 Q HN 0.731 nan 8.270 nan 0.000 0.445 48 G N 0.267 109.045 108.800 -0.037 0.000 2.464 48 G HA2 -0.077 3.885 3.960 0.003 0.000 0.217 48 G HA3 -0.077 3.885 3.960 0.003 0.000 0.217 48 G C 1.323 176.211 174.900 -0.021 0.000 1.138 48 G CA 0.101 45.187 45.100 -0.023 0.000 0.793 48 G HN 0.142 nan 8.290 nan 0.000 0.539 49 L N -0.737 120.470 121.223 -0.027 0.000 2.298 49 L HA 0.398 4.740 4.340 0.003 0.000 0.209 49 L C 0.623 177.480 176.870 -0.021 0.000 1.084 49 L CA 0.245 55.072 54.840 -0.022 0.000 0.816 49 L CB 0.047 42.092 42.059 -0.025 0.000 0.967 49 L HN 0.047 nan 8.230 nan 0.000 0.460 50 L N -0.223 120.984 121.223 -0.027 0.000 2.341 50 L HA 0.293 4.635 4.340 0.003 0.000 0.267 50 L C -0.558 176.293 176.870 -0.033 0.000 1.009 50 L CA -1.052 53.773 54.840 -0.025 0.000 0.819 50 L CB 1.847 43.894 42.059 -0.020 0.000 1.323 50 L HN 0.076 nan 8.230 nan 0.000 0.425 51 D N 0.941 121.320 120.400 -0.034 0.000 2.368 51 D HA 0.051 4.693 4.640 0.003 0.000 0.240 51 D C -2.197 174.065 176.300 -0.062 0.000 1.169 51 D CA -1.265 52.703 54.000 -0.054 0.000 0.906 51 D CB 1.195 41.958 40.800 -0.061 0.000 1.187 51 D HN 0.193 nan 8.370 nan 0.000 0.435 52 P HA -0.171 nan 4.420 nan 0.000 0.215 52 P C 1.369 178.657 177.300 -0.019 0.000 1.153 52 P CA 1.455 64.496 63.100 -0.097 0.000 0.853 52 P CB 0.114 31.709 31.700 -0.174 0.000 0.788 53 E N -0.543 119.632 120.200 -0.042 0.000 2.077 53 E HA -0.147 4.205 4.350 0.003 0.000 0.193 53 E C 1.869 178.522 176.600 0.089 0.000 0.989 53 E CA 1.449 57.893 56.400 0.072 0.000 0.800 53 E CB -0.325 29.375 29.700 0.000 0.000 0.746 53 E HN 0.075 nan 8.360 nan 0.000 0.452 54 S N 0.387 116.104 115.700 0.029 0.000 2.368 54 S HA -0.169 4.303 4.470 0.003 0.000 0.225 54 S C 2.036 176.663 174.600 0.045 0.000 1.030 54 S CA 0.963 59.178 58.200 0.025 0.000 0.999 54 S CB -0.286 62.916 63.200 0.003 0.000 0.844 54 S HN 0.490 nan 8.310 nan 0.000 0.459 55 A N 1.215 124.064 122.820 0.048 0.000 1.902 55 A HA -0.208 4.114 4.320 0.003 0.000 0.217 55 A C 1.897 179.576 177.584 0.159 0.000 1.181 55 A CA 1.876 53.951 52.037 0.063 0.000 0.623 55 A CB -1.109 17.901 19.000 0.016 0.000 0.818 55 A HN 0.740 nan 8.150 nan 0.000 0.443 56 H N -0.637 118.476 119.070 0.071 0.000 2.290 56 H HA -0.130 4.428 4.556 0.003 0.000 0.298 56 H C 2.447 177.799 175.328 0.040 0.000 1.087 56 H CA 1.527 57.646 56.048 0.118 0.000 1.291 56 H CB -0.016 29.838 29.762 0.154 0.000 1.369 56 H HN 0.424 nan 8.280 nan 0.000 0.492 57 R N -0.083 120.401 120.500 -0.027 0.000 2.083 57 R HA -0.150 4.192 4.340 0.003 0.000 0.237 57 R C 2.535 178.826 176.300 -0.015 0.000 1.137 57 R CA 1.354 57.383 56.100 -0.117 0.000 0.951 57 R CB -0.339 29.925 30.300 -0.060 0.000 0.851 57 R HN 0.280 nan 8.270 nan 0.000 0.434 58 L N 0.783 122.035 121.223 0.049 0.000 2.046 58 L HA -0.098 4.244 4.340 0.003 0.000 0.208 58 L C 2.303 179.269 176.870 0.160 0.000 1.077 58 L CA 1.858 56.749 54.840 0.085 0.000 0.747 58 L CB -0.661 41.431 42.059 0.056 0.000 0.896 58 L HN 0.143 nan 8.230 nan 0.000 0.432 59 A N -1.146 121.795 122.820 0.201 0.000 1.892 59 A HA -0.200 4.122 4.320 0.003 0.000 0.218 59 A C 2.279 180.077 177.584 0.357 0.000 1.188 59 A CA 2.283 54.528 52.037 0.347 0.000 0.631 59 A CB -1.178 18.121 19.000 0.499 0.000 0.822 59 A HN 0.301 nan 8.150 nan 0.000 0.447 60 V N -0.073 119.900 119.914 0.099 0.000 2.295 60 V HA -0.270 3.852 4.120 0.003 0.000 0.246 60 V C 2.659 178.778 176.094 0.042 0.000 1.049 60 V CA 2.198 64.440 62.300 -0.097 0.000 1.024 60 V CB -0.828 30.772 31.823 -0.371 0.000 0.648 60 V HN 0.512 nan 8.190 nan 0.000 0.447 61 R N -1.064 119.475 120.500 0.064 0.000 2.094 61 R HA -0.219 4.123 4.340 0.003 0.000 0.239 61 R C 2.260 178.653 176.300 0.156 0.000 1.137 61 R CA 2.259 58.415 56.100 0.093 0.000 0.943 61 R CB -0.651 29.709 30.300 0.101 0.000 0.850 61 R HN 0.514 nan 8.270 nan 0.000 0.433 62 F N 1.435 121.429 119.950 0.073 0.000 2.134 62 F HA -0.181 4.348 4.527 0.002 0.000 0.299 62 F C 2.281 178.144 175.800 0.105 0.000 1.097 62 F CA 1.672 59.727 58.000 0.092 0.000 1.264 62 F CB -0.384 38.684 39.000 0.114 0.000 1.001 62 F HN -0.075 nan 8.300 nan 0.000 0.479 63 T N -0.481 114.201 114.554 0.214 0.000 2.746 63 T HA -0.202 4.150 4.350 0.003 0.000 0.267 63 T C 2.278 176.993 174.700 0.025 0.000 1.039 63 T CA 1.778 63.958 62.100 0.133 0.000 1.142 63 T CB -0.704 68.343 68.868 0.299 0.000 0.866 63 T HN 0.459 nan 8.240 nan 0.000 0.444 64 S N 1.844 117.563 115.700 0.032 0.000 2.399 64 S HA 0.008 4.480 4.470 0.003 0.000 0.231 64 S C 1.933 176.516 174.600 -0.028 0.000 1.022 64 S CA 0.804 59.007 58.200 0.005 0.000 0.983 64 S CB -0.775 62.428 63.200 0.006 0.000 0.803 64 S HN 0.480 nan 8.310 nan 0.000 0.480 65 L N 1.104 122.284 121.223 -0.072 0.000 2.554 65 L HA 0.263 4.605 4.340 0.003 0.000 0.226 65 L C 1.811 178.594 176.870 -0.145 0.000 1.137 65 L CA 0.327 55.106 54.840 -0.102 0.000 0.863 65 L CB -0.983 41.009 42.059 -0.112 0.000 0.985 65 L HN 0.598 nan 8.230 nan 0.000 0.451 66 G N 1.169 109.871 108.800 -0.163 0.000 2.198 66 G HA2 -0.287 3.675 3.960 0.003 0.000 0.260 66 G HA3 -0.287 3.675 3.960 0.003 0.000 0.260 66 G C 0.015 174.801 174.900 -0.191 0.000 1.025 66 G CA -0.078 44.946 45.100 -0.127 0.000 0.769 66 G HN 0.300 nan 8.290 nan 0.000 0.507 67 L N -0.153 120.812 121.223 -0.429 0.000 2.272 67 L HA 0.777 5.119 4.340 0.003 0.000 0.284 67 L C 0.403 177.032 176.870 -0.403 0.000 1.045 67 L CA -0.562 54.004 54.840 -0.457 0.000 0.842 67 L CB 0.806 42.474 42.059 -0.651 0.000 1.224 67 L HN 0.123 nan 8.230 nan 0.000 0.430 68 L N 3.268 124.487 121.223 -0.006 0.000 2.540 68 L HA 0.646 4.988 4.340 0.003 0.000 0.256 68 L C -1.943 175.041 176.870 0.189 0.000 1.001 68 L CA -1.497 53.449 54.840 0.177 0.000 0.843 68 L CB 1.949 44.065 42.059 0.095 0.000 1.436 68 L HN 0.418 nan 8.230 nan 0.000 0.410 74 Q N 4.816 124.273 119.800 -0.572 0.000 2.296 74 Q HA 0.216 4.558 4.340 0.003 0.000 0.257 74 Q C -1.019 174.616 176.000 -0.607 0.000 0.942 74 Q CA -0.545 55.013 55.803 -0.409 0.000 0.939 74 Q CB 1.475 30.043 28.738 -0.285 0.000 1.198 74 Q HN 0.475 nan 8.270 nan 0.000 0.429 75 D N 1.908 122.214 120.400 -0.156 0.000 2.371 75 D HA -0.016 4.626 4.640 0.003 0.000 0.256 75 D C 0.424 176.716 176.300 -0.014 0.000 1.193 75 D CA 0.299 54.333 54.000 0.057 0.000 0.881 75 D CB 0.849 41.761 40.800 0.186 0.000 1.143 75 D HN 0.356 nan 8.370 nan 0.000 0.473 76 S N 1.980 117.687 115.700 0.012 0.000 2.568 76 S HA -0.047 4.425 4.470 0.003 0.000 0.282 76 S C 0.972 175.609 174.600 0.062 0.000 1.338 76 S CA -0.501 57.713 58.200 0.025 0.000 1.045 76 S CB 0.754 63.990 63.200 0.061 0.000 0.873 76 S HN 0.192 nan 8.310 nan 0.000 0.516 77 D N 3.378 123.803 120.400 0.042 0.000 2.228 77 D HA -0.142 4.500 4.640 0.003 0.000 0.203 77 D C 1.750 178.089 176.300 0.065 0.000 0.988 77 D CA 1.527 55.558 54.000 0.051 0.000 0.864 77 D CB -0.229 40.593 40.800 0.036 0.000 0.928 77 D HN 0.652 nan 8.370 nan 0.000 0.469 78 M N -0.344 119.298 119.600 0.070 0.000 2.346 78 M HA -0.103 4.379 4.480 0.003 0.000 0.263 78 M C 1.720 178.071 176.300 0.084 0.000 1.064 78 M CA 0.868 56.214 55.300 0.077 0.000 1.083 78 M CB -0.013 32.637 32.600 0.084 0.000 1.399 78 M HN 0.045 nan 8.290 nan 0.000 0.435 79 L N -0.793 120.493 121.223 0.105 0.000 2.529 79 L HA 0.078 4.420 4.340 0.003 0.000 0.223 79 L C 1.069 178.009 176.870 0.118 0.000 1.113 79 L CA -0.091 54.819 54.840 0.117 0.000 0.861 79 L CB -0.201 41.957 42.059 0.166 0.000 1.012 79 L HN 0.261 nan 8.230 nan 0.000 0.461 80 E N 1.191 121.457 120.200 0.109 0.000 2.384 80 E HA 0.213 4.565 4.350 0.003 0.000 0.266 80 E C -1.170 175.491 176.600 0.102 0.000 1.012 80 E CA -0.121 56.350 56.400 0.119 0.000 0.901 80 E CB 1.049 30.808 29.700 0.098 0.000 0.967 80 E HN -0.134 nan 8.360 nan 0.000 0.435 81 V N 4.985 124.978 119.914 0.133 0.000 2.709 81 V HA 0.369 4.491 4.120 0.003 0.000 0.308 81 V C -0.353 175.837 176.094 0.161 0.000 1.062 81 V CA -0.827 61.524 62.300 0.085 0.000 0.901 81 V CB 1.805 33.619 31.823 -0.015 0.000 1.003 81 V HN 0.680 nan 8.190 nan 0.000 0.425 82 R N 3.910 124.473 120.500 0.106 0.000 2.310 82 R HA 0.812 5.154 4.340 0.003 0.000 0.324 82 R C -1.195 175.156 176.300 0.086 0.000 0.955 82 R CA -0.270 55.911 56.100 0.136 0.000 0.830 82 R CB 1.473 31.822 30.300 0.082 0.000 1.154 82 R HN 0.737 nan 8.270 nan 0.000 0.458 83 V N 1.291 121.292 119.914 0.145 0.000 3.242 83 V HA 0.417 4.539 4.120 0.003 0.000 0.298 83 V C 0.284 176.477 176.094 0.164 0.000 1.352 83 V CA -1.208 61.122 62.300 0.050 0.000 1.052 83 V CB 1.785 33.531 31.823 -0.129 0.000 1.101 83 V HN 0.869 nan 8.190 nan 0.000 0.446 84 L N 0.996 122.265 121.223 0.077 0.000 4.179 84 L HA -0.168 4.174 4.340 0.003 0.000 0.418 84 L C 1.428 178.391 176.870 0.154 0.000 1.168 84 L CA 0.913 55.828 54.840 0.125 0.000 0.972 84 L CB -1.663 40.492 42.059 0.160 0.000 2.005 84 L HN 2.107 nan 8.230 nan 0.000 0.935 85 G N -1.347 107.464 108.800 0.019 0.000 2.136 85 G HA2 -0.247 3.715 3.960 0.003 0.000 0.242 85 G HA3 -0.247 3.715 3.960 0.003 0.000 0.242 85 G C 0.083 174.668 174.900 -0.524 0.000 0.989 85 G CA 0.428 45.406 45.100 -0.202 0.000 0.682 85 G HN 0.631 nan 8.290 nan 0.000 0.522 86 H N -0.994 118.128 119.070 0.087 0.000 2.980 86 H HA 0.444 5.002 4.556 0.003 0.000 0.367 86 H C -0.330 175.038 175.328 0.066 0.000 1.206 86 H CA -0.688 55.360 56.048 0.001 0.000 1.126 86 H CB 1.790 31.443 29.762 -0.181 0.000 1.838 86 H HN 0.234 nan 8.280 nan 0.000 0.552 87 K N 1.861 122.314 120.400 0.089 0.000 2.234 87 K HA 0.302 4.624 4.320 0.003 0.000 0.282 87 K C -1.303 175.281 176.600 -0.027 0.000 1.039 87 K CA -0.303 56.044 56.287 0.100 0.000 0.928 87 K CB 0.411 32.938 32.500 0.046 0.000 1.039 87 K HN 0.217 nan 8.250 nan 0.000 0.470 88 F N 4.317 124.301 119.950 0.058 0.000 2.427 88 F HA 0.318 4.847 4.527 0.002 0.000 0.348 88 F C 1.351 177.210 175.800 0.097 0.000 1.125 88 F CA -0.854 57.193 58.000 0.078 0.000 0.989 88 F CB 1.653 40.666 39.000 0.023 0.000 1.165 88 F HN 0.606 nan 8.300 nan 0.000 0.442 89 R N 1.290 121.928 120.500 0.229 0.000 2.148 89 R HA -0.036 4.306 4.340 0.003 0.000 0.227 89 R C -0.474 175.956 176.300 0.217 0.000 1.103 89 R CA 1.248 57.458 56.100 0.182 0.000 0.983 89 R CB -0.442 29.931 30.300 0.122 0.000 0.874 89 R HN 0.706 nan 8.270 nan 0.000 0.451 90 N N -0.940 117.932 118.700 0.286 0.000 2.525 90 N HA 0.267 5.009 4.740 0.003 0.000 0.270 90 N C -2.760 172.950 175.510 0.334 0.000 1.321 90 N CA -2.017 51.191 53.050 0.262 0.000 0.797 90 N CB 2.169 40.794 38.487 0.230 0.000 1.529 90 N HN -0.293 nan 8.380 nan 0.000 0.491 91 P HA 0.149 nan 4.420 nan 0.000 0.258 91 P C -0.783 176.744 177.300 0.378 0.000 1.416 91 P CA 0.050 63.295 63.100 0.242 0.000 0.927 91 P CB 0.240 31.990 31.700 0.083 0.000 1.444 92 V N 0.616 120.740 119.914 0.350 0.000 2.318 92 V HA 0.584 4.706 4.120 0.003 0.000 0.271 92 V C 0.942 177.171 176.094 0.224 0.000 1.030 92 V CA -0.434 62.019 62.300 0.256 0.000 0.844 92 V CB 0.992 32.892 31.823 0.129 0.000 1.015 92 V HN 0.108 nan 8.190 nan 0.000 0.460 93 G N 3.441 112.118 108.800 -0.205 0.000 2.471 93 G HA2 0.651 4.613 3.960 0.003 0.000 0.332 93 G HA3 0.651 4.613 3.960 0.003 0.000 0.332 93 G C -0.968 173.493 174.900 -0.732 0.000 1.176 93 G CA -0.782 43.713 45.100 -1.009 0.000 0.949 93 G HN 0.591 nan 8.290 nan 0.000 0.488 94 I N 1.533 121.369 120.570 -1.222 0.000 2.352 94 I HA 0.568 4.740 4.170 0.003 0.000 0.290 94 I C 0.868 176.623 176.117 -0.604 0.000 1.036 94 I CA -0.472 60.079 61.300 -1.249 0.000 1.336 94 I CB 0.578 37.585 38.000 -1.655 0.000 1.407 94 I HN 0.638 nan 8.210 nan 0.000 0.497 95 A N 6.380 128.987 122.820 -0.355 0.000 2.406 95 A HA 0.658 4.980 4.320 0.003 0.000 0.243 95 A C 0.566 178.065 177.584 -0.142 0.000 1.082 95 A CA -0.020 51.936 52.037 -0.135 0.000 0.786 95 A CB -0.184 18.830 19.000 0.024 0.000 1.029 95 A HN 1.137 nan 8.150 nan 0.000 0.495 96 A N -0.204 122.598 122.820 -0.031 0.000 2.520 96 A HA 0.475 4.797 4.320 0.003 0.000 0.235 96 A C 1.604 179.188 177.584 -0.001 0.000 1.065 96 A CA 0.973 52.995 52.037 -0.025 0.000 0.764 96 A CB -0.574 18.456 19.000 0.049 0.000 1.002 96 A HN 2.739 nan 8.150 nan 0.000 0.502 97 G N 0.010 108.773 108.800 -0.062 0.000 2.284 97 G HA2 -0.279 3.683 3.960 0.003 0.000 0.216 97 G HA3 -0.279 3.683 3.960 0.003 0.000 0.216 97 G C 0.852 175.674 174.900 -0.129 0.000 1.009 97 G CA 0.926 46.028 45.100 0.004 0.000 0.625 97 G HN 1.371 nan 8.290 nan 0.000 0.501 98 F N 2.094 121.637 119.950 -0.678 0.000 2.118 98 F HA 0.349 4.879 4.527 0.005 0.000 0.293 98 F C 0.950 176.617 175.800 -0.221 0.000 1.102 98 F CA 1.586 59.130 58.000 -0.759 0.000 1.247 98 F CB 0.302 38.612 39.000 -1.149 0.000 1.017 98 F HN 0.069 nan 8.300 nan 0.000 0.475 99 D N 0.541 120.698 120.400 -0.405 0.000 2.514 99 D HA 0.148 4.790 4.640 0.003 0.000 0.267 99 D C 0.810 176.856 176.300 -0.424 0.000 1.165 99 D CA -0.006 53.726 54.000 -0.447 0.000 0.958 99 D CB 0.346 40.992 40.800 -0.256 0.000 0.992 99 D HN 0.194 nan 8.370 nan 0.000 0.506 100 K N 0.134 120.166 120.400 -0.613 0.000 2.211 100 K HA -0.080 4.242 4.320 0.003 0.000 0.203 100 K C 0.712 176.928 176.600 -0.640 0.000 1.050 100 K CA 0.915 56.800 56.287 -0.671 0.000 0.945 100 K CB 0.228 32.175 32.500 -0.922 0.000 0.732 100 K HN 0.469 nan 8.250 nan 0.000 0.451 101 H N -1.341 117.534 119.070 -0.325 0.000 2.592 101 H HA 0.213 4.771 4.556 0.004 0.000 0.279 101 H C 0.724 175.946 175.328 -0.178 0.000 1.089 101 H CA 0.388 56.245 56.048 -0.319 0.000 1.150 101 H CB 0.753 30.127 29.762 -0.647 0.000 1.575 101 H HN 0.298 nan 8.280 nan 0.000 0.547 102 G N 2.067 110.794 108.800 -0.123 0.000 2.273 102 G HA2 -0.321 3.641 3.960 0.003 0.000 0.280 102 G HA3 -0.321 3.641 3.960 0.003 0.000 0.280 102 G C 0.664 175.536 174.900 -0.048 0.000 1.047 102 G CA 0.602 45.652 45.100 -0.083 0.000 0.869 102 G HN 0.526 nan 8.290 nan 0.000 0.502 103 E N -0.757 119.404 120.200 -0.066 0.000 2.400 103 E HA 0.392 4.744 4.350 0.003 0.000 0.195 103 E C 1.986 178.565 176.600 -0.035 0.000 1.012 103 E CA 0.648 57.029 56.400 -0.032 0.000 0.875 103 E CB 0.358 30.044 29.700 -0.023 0.000 0.859 103 E HN 0.779 nan 8.360 nan 0.000 0.498 104 A N 0.487 123.273 122.820 -0.056 0.000 2.605 104 A HA 0.236 4.558 4.320 0.003 0.000 0.292 104 A C 1.543 179.111 177.584 -0.028 0.000 1.055 104 A CA -0.256 51.771 52.037 -0.016 0.000 0.969 104 A CB 0.138 19.150 19.000 0.021 0.000 1.236 104 A HN 0.028 nan 8.150 nan 0.000 0.534 105 V N 0.412 120.289 119.914 -0.062 0.000 2.287 105 V HA -0.268 3.854 4.120 0.003 0.000 0.248 105 V C 2.168 178.198 176.094 -0.106 0.000 1.053 105 V CA 2.543 64.760 62.300 -0.137 0.000 1.027 105 V CB -0.472 31.305 31.823 -0.076 0.000 0.646 105 V HN 0.563 nan 8.190 nan 0.000 0.447 106 D N 0.427 120.858 120.400 0.052 0.000 2.144 106 D HA -0.107 4.535 4.640 0.003 0.000 0.200 106 D C 2.196 178.568 176.300 0.121 0.000 0.978 106 D CA 1.658 55.755 54.000 0.161 0.000 0.833 106 D CB -0.360 40.514 40.800 0.122 0.000 0.961 106 D HN 0.516 nan 8.370 nan 0.000 0.470 107 G N 0.982 109.820 108.800 0.062 0.000 2.432 107 G HA2 -0.180 3.783 3.960 0.003 0.000 0.219 107 G HA3 -0.180 3.783 3.960 0.003 0.000 0.219 107 G C 1.847 176.800 174.900 0.088 0.000 1.135 107 G CA 0.193 45.331 45.100 0.063 0.000 0.767 107 G HN 0.215 nan 8.290 nan 0.000 0.550 108 L N -1.064 120.188 121.223 0.049 0.000 2.056 108 L HA -0.022 4.320 4.340 0.003 0.000 0.207 108 L C 2.644 179.592 176.870 0.129 0.000 1.078 108 L CA 0.884 55.769 54.840 0.075 0.000 0.749 108 L CB -0.464 41.532 42.059 -0.104 0.000 0.901 108 L HN 0.236 nan 8.230 nan 0.000 0.433 109 Y N 0.002 120.391 120.300 0.148 0.000 2.165 109 Y HA -0.313 4.239 4.550 0.003 0.000 0.286 109 Y C 2.725 178.682 175.900 0.094 0.000 1.155 109 Y CA 1.304 59.482 58.100 0.129 0.000 1.164 109 Y CB -0.193 38.318 38.460 0.084 0.000 0.978 109 Y HN 0.091 nan 8.280 nan 0.000 0.513 110 K N 0.485 121.015 120.400 0.216 0.000 2.147 110 K HA -0.225 4.097 4.320 0.003 0.000 0.205 110 K C 2.076 178.723 176.600 0.080 0.000 1.049 110 K CA 1.302 57.665 56.287 0.126 0.000 0.936 110 K CB -0.221 32.332 32.500 0.089 0.000 0.722 110 K HN 0.297 nan 8.250 nan 0.000 0.446 111 M N -0.932 118.711 119.600 0.071 0.000 2.460 111 M HA -0.062 4.420 4.480 0.003 0.000 0.263 111 M C 0.713 176.918 176.300 -0.159 0.000 1.071 111 M CA 1.563 56.841 55.300 -0.037 0.000 1.096 111 M CB 0.330 32.920 32.600 -0.016 0.000 1.408 111 M HN 0.508 nan 8.290 nan 0.000 0.463 112 G N -0.594 108.174 108.800 -0.053 0.000 2.184 112 G HA2 -0.213 3.749 3.960 0.003 0.000 0.206 112 G HA3 -0.213 3.749 3.960 0.003 0.000 0.206 112 G C -0.070 174.791 174.900 -0.064 0.000 0.995 112 G CA -0.635 44.432 45.100 -0.055 0.000 0.651 112 G HN 0.383 nan 8.290 nan 0.000 0.511 113 F N 1.305 121.291 119.950 0.061 0.000 2.538 113 F HA 0.417 4.948 4.527 0.006 0.000 0.371 113 F C 1.898 177.820 175.800 0.203 0.000 1.087 113 F CA 0.894 58.919 58.000 0.042 0.000 1.250 113 F CB 1.284 40.223 39.000 -0.101 0.000 1.110 113 F HN 0.026 nan 8.300 nan 0.000 0.570 114 G N 3.708 112.776 108.800 0.447 0.000 2.534 114 G HA2 0.012 3.974 3.960 0.003 0.000 0.217 114 G HA3 0.012 3.974 3.960 0.003 0.000 0.217 114 G C -0.192 175.150 174.900 0.736 0.000 1.128 114 G CA 0.310 45.731 45.100 0.534 0.000 0.784 114 G HN 0.618 nan 8.290 nan 0.000 0.542 115 F N -2.761 117.467 119.950 0.464 0.000 2.703 115 F HA 0.683 5.212 4.527 0.003 0.000 0.308 115 F C -1.453 174.465 175.800 0.198 0.000 1.126 115 F CA -1.623 56.642 58.000 0.442 0.000 0.959 115 F CB 1.381 40.722 39.000 0.567 0.000 1.297 115 F HN -0.164 nan 8.300 nan 0.000 0.441 116 V N 1.513 121.478 119.914 0.084 0.000 2.604 116 V HA 0.495 4.617 4.120 0.003 0.000 0.305 116 V C -0.915 175.105 176.094 -0.122 0.000 1.043 116 V CA -0.584 61.550 62.300 -0.276 0.000 0.888 116 V CB 1.728 33.212 31.823 -0.566 0.000 0.995 116 V HN 0.884 nan 8.190 nan 0.000 0.429 117 E N 4.371 124.461 120.200 -0.182 0.000 2.176 117 E HA 0.630 4.982 4.350 0.003 0.000 0.267 117 E C -0.933 175.574 176.600 -0.154 0.000 0.893 117 E CA -0.629 55.709 56.400 -0.104 0.000 0.761 117 E CB 1.730 31.468 29.700 0.063 0.000 1.133 117 E HN 0.747 nan 8.360 nan 0.000 0.409 118 I N 1.080 121.559 120.570 -0.152 0.000 2.947 118 I HA 0.935 5.107 4.170 0.003 0.000 0.314 118 I C 0.488 176.525 176.117 -0.133 0.000 1.028 118 I CA -0.209 60.996 61.300 -0.159 0.000 1.077 118 I CB 1.762 39.668 38.000 -0.155 0.000 1.274 118 I HN 0.739 nan 8.210 nan 0.000 0.485 119 G N 2.128 110.830 108.800 -0.164 0.000 2.483 119 G HA2 -0.093 3.869 3.960 0.003 0.000 0.521 119 G HA3 -0.093 3.869 3.960 0.003 0.000 0.521 119 G C -0.699 174.134 174.900 -0.112 0.000 1.278 119 G CA -0.414 44.602 45.100 -0.141 0.000 0.965 119 G HN 0.871 nan 8.290 nan 0.000 0.504 120 S N -0.953 114.718 115.700 -0.049 0.000 2.564 120 S HA 0.492 4.964 4.470 0.003 0.000 0.278 120 S C 0.536 175.012 174.600 -0.207 0.000 1.333 120 S CA -0.131 57.988 58.200 -0.136 0.000 1.048 120 S CB 1.347 64.397 63.200 -0.250 0.000 0.900 120 S HN 1.179 nan 8.310 nan 0.000 0.505 121 V N 3.327 123.116 119.914 -0.208 0.000 2.435 121 V HA 0.509 4.631 4.120 0.003 0.000 0.290 121 V C 0.594 176.547 176.094 -0.236 0.000 1.030 121 V CA -0.884 61.317 62.300 -0.165 0.000 0.881 121 V CB 1.421 33.183 31.823 -0.101 0.000 0.983 121 V HN 1.011 nan 8.190 nan 0.000 0.445 122 T N 2.301 116.735 114.554 -0.201 0.000 2.943 122 T HA 0.475 4.827 4.350 0.003 0.000 0.284 122 T C -2.035 172.588 174.700 -0.129 0.000 1.015 122 T CA -2.071 59.901 62.100 -0.214 0.000 1.042 122 T CB 2.173 70.940 68.868 -0.168 0.000 1.055 122 T HN 0.344 nan 8.240 nan 0.000 0.500 123 P HA -0.035 nan 4.420 nan 0.000 0.213 123 P C 0.198 177.467 177.300 -0.052 0.000 1.170 123 P CA 1.230 64.278 63.100 -0.087 0.000 0.898 123 P CB 0.147 31.793 31.700 -0.091 0.000 0.787 124 K N -0.668 119.706 120.400 -0.042 0.000 2.098 124 K HA 0.361 4.683 4.320 0.003 0.000 0.261 124 K C -2.426 174.167 176.600 -0.010 0.000 0.987 124 K CA -2.831 53.443 56.287 -0.021 0.000 0.916 124 K CB -0.784 31.707 32.500 -0.015 0.000 1.039 124 K HN -0.082 nan 8.250 nan 0.000 0.455 125 P HA 0.010 nan 4.420 nan 0.000 0.267 125 P C -0.804 176.507 177.300 0.019 0.000 1.200 125 P CA 0.085 63.191 63.100 0.011 0.000 0.772 125 P CB 0.393 32.091 31.700 -0.004 0.000 0.855 126 Q N -0.403 119.421 119.800 0.040 0.000 2.472 126 Q HA 0.358 4.700 4.340 0.003 0.000 0.281 126 Q C -0.238 175.806 176.000 0.073 0.000 0.997 126 Q CA -0.723 55.112 55.803 0.053 0.000 0.828 126 Q CB 1.283 30.059 28.738 0.065 0.000 1.443 126 Q HN 0.225 nan 8.270 nan 0.000 0.390 127 E N 0.814 121.055 120.200 0.069 0.000 2.299 127 E HA 0.149 4.501 4.350 0.003 0.000 0.193 127 E C 0.655 177.323 176.600 0.113 0.000 0.998 127 E CA 0.913 57.360 56.400 0.078 0.000 0.851 127 E CB 0.168 29.901 29.700 0.055 0.000 0.795 127 E HN 0.846 nan 8.360 nan 0.000 0.492 128 G N 1.318 110.191 108.800 0.122 0.000 2.681 128 G HA2 -0.234 3.728 3.960 0.003 0.000 0.220 128 G HA3 -0.234 3.728 3.960 0.003 0.000 0.220 128 G C -0.447 174.517 174.900 0.106 0.000 1.353 128 G CA -0.472 44.715 45.100 0.145 0.000 0.872 128 G HN 0.136 nan 8.290 nan 0.000 0.557 129 N N 1.656 120.416 118.700 0.099 0.000 2.444 129 N HA 0.446 5.188 4.740 0.003 0.000 0.255 129 N C -2.108 173.429 175.510 0.045 0.000 1.255 129 N CA -0.570 52.515 53.050 0.058 0.000 0.933 129 N CB 0.055 38.565 38.487 0.040 0.000 1.143 129 N HN 0.386 nan 8.380 nan 0.000 0.453 130 P HA 0.079 nan 4.420 nan 0.000 0.267 130 P C -0.065 177.238 177.300 0.005 0.000 1.200 130 P CA 0.282 63.395 63.100 0.022 0.000 0.772 130 P CB 0.665 32.379 31.700 0.023 0.000 0.855 131 R N 2.547 123.043 120.500 -0.007 0.000 2.500 131 R HA 0.402 4.745 4.340 0.003 0.000 0.275 131 R C -1.581 174.710 176.300 -0.015 0.000 1.051 131 R CA -1.432 54.642 56.100 -0.043 0.000 1.088 131 R CB -0.280 29.994 30.300 -0.044 0.000 1.063 131 R HN 0.500 nan 8.270 nan 0.000 0.511 132 P HA 0.136 nan 4.420 nan 0.000 0.275 132 P C -0.615 176.559 177.300 -0.211 0.000 1.228 132 P CA -0.284 62.721 63.100 -0.159 0.000 0.786 132 P CB 0.838 32.458 31.700 -0.134 0.000 0.927 133 R N -0.029 120.168 120.500 -0.506 0.000 2.519 133 R HA 0.397 4.739 4.340 0.003 0.000 0.375 133 R C -0.800 175.065 176.300 -0.725 0.000 0.926 133 R CA -0.350 55.490 56.100 -0.433 0.000 1.166 133 R CB 0.165 30.286 30.300 -0.298 0.000 1.626 133 R HN 0.193 nan 8.270 nan 0.000 0.529 134 V N 1.302 120.559 119.914 -1.095 0.000 2.760 134 V HA 0.615 4.737 4.120 0.003 0.000 0.309 134 V C -1.310 174.137 176.094 -1.079 0.000 1.077 134 V CA -0.718 61.084 62.300 -0.830 0.000 0.910 134 V CB 1.816 33.318 31.823 -0.535 0.000 1.008 134 V HN 0.101 nan 8.190 nan 0.000 0.424 135 F N 1.831 121.708 119.950 -0.122 0.000 2.581 135 F HA 0.673 5.202 4.527 0.003 0.000 0.311 135 F C 0.171 175.925 175.800 -0.077 0.000 1.113 135 F CA -0.758 57.191 58.000 -0.086 0.000 0.935 135 F CB 2.126 41.085 39.000 -0.069 0.000 1.232 135 F HN 0.251 nan 8.300 nan 0.000 0.445 136 R N 2.201 122.754 120.500 0.088 0.000 2.474 136 R HA 0.703 5.045 4.340 0.003 0.000 0.295 136 R C -1.380 174.987 176.300 0.112 0.000 0.980 136 R CA -1.005 55.123 56.100 0.046 0.000 0.934 136 R CB 1.379 31.653 30.300 -0.044 0.000 1.101 136 R HN 0.415 nan 8.270 nan 0.000 0.469 137 L N 4.892 126.211 121.223 0.160 0.000 2.502 137 L HA 0.280 4.622 4.340 0.003 0.000 0.247 137 L C -1.694 175.256 176.870 0.134 0.000 1.180 137 L CA -1.617 53.290 54.840 0.112 0.000 0.956 137 L CB 1.300 43.398 42.059 0.065 0.000 1.282 137 L HN 0.457 nan 8.230 nan 0.000 0.470 138 P HA -0.169 nan 4.420 nan 0.000 0.216 138 P C 0.842 178.127 177.300 -0.025 0.000 1.150 138 P CA 1.225 64.421 63.100 0.161 0.000 0.837 138 P CB 0.561 32.355 31.700 0.158 0.000 0.786 139 E N -0.156 120.039 120.200 -0.008 0.000 2.333 139 E HA -0.120 4.232 4.350 0.003 0.000 0.198 139 E C 1.158 177.719 176.600 -0.065 0.000 1.007 139 E CA 0.984 57.366 56.400 -0.031 0.000 0.845 139 E CB -0.537 29.156 29.700 -0.012 0.000 0.766 139 E HN 0.403 nan 8.360 nan 0.000 0.507 140 D N -0.413 119.936 120.400 -0.086 0.000 2.433 140 D HA 0.025 4.667 4.640 0.003 0.000 0.211 140 D C -0.246 175.933 176.300 -0.202 0.000 1.114 140 D CA 0.008 53.948 54.000 -0.100 0.000 0.837 140 D CB 0.403 41.172 40.800 -0.052 0.000 0.984 140 D HN 0.060 nan 8.370 nan 0.000 0.505 141 Q N 0.083 119.630 119.800 -0.422 0.000 2.435 141 Q HA -0.190 4.152 4.340 0.003 0.000 0.312 141 Q C -0.330 175.378 176.000 -0.487 0.000 1.333 141 Q CA 0.563 55.781 55.803 -0.976 0.000 0.883 141 Q CB -1.295 27.041 28.738 -0.671 0.000 1.170 141 Q HN 0.362 nan 8.270 nan 0.000 0.443 142 A N -0.575 122.186 122.820 -0.098 0.000 2.430 142 A HA 0.889 5.211 4.320 0.003 0.000 0.300 142 A C -0.626 177.089 177.584 0.219 0.000 1.124 142 A CA -0.524 51.566 52.037 0.089 0.000 0.766 142 A CB 2.032 21.044 19.000 0.019 0.000 1.328 142 A HN 0.097 nan 8.150 nan 0.000 0.424 143 V N 0.987 120.964 119.914 0.103 0.000 2.823 143 V HA 0.502 4.624 4.120 0.003 0.000 0.312 143 V C -0.793 175.320 176.094 0.032 0.000 1.072 143 V CA -0.295 62.025 62.300 0.033 0.000 0.937 143 V CB 1.849 33.614 31.823 -0.097 0.000 1.013 143 V HN 0.725 nan 8.190 nan 0.000 0.430 144 I N 3.998 124.612 120.570 0.075 0.000 2.406 144 I HA 0.471 4.643 4.170 0.003 0.000 0.290 144 I C -0.469 175.721 176.117 0.122 0.000 0.999 144 I CA -0.383 60.977 61.300 0.100 0.000 1.124 144 I CB 1.854 39.921 38.000 0.112 0.000 1.289 144 I HN 0.884 nan 8.210 nan 0.000 0.441 145 N N 4.960 123.694 118.700 0.057 0.000 2.240 145 N HA 0.648 5.390 4.740 0.003 0.000 0.302 145 N C -0.662 174.866 175.510 0.029 0.000 1.106 145 N CA -1.060 51.988 53.050 -0.003 0.000 0.778 145 N CB 1.551 40.042 38.487 0.006 0.000 1.431 145 N HN 0.595 nan 8.380 nan 0.000 0.479 146 R N 0.941 121.429 120.500 -0.021 0.000 2.718 146 R HA 0.241 4.583 4.340 0.003 0.000 0.307 146 R C -0.542 175.756 176.300 -0.003 0.000 1.244 146 R CA -0.662 55.444 56.100 0.009 0.000 1.348 146 R CB -0.896 29.430 30.300 0.043 0.000 1.304 146 R HN 0.545 nan 8.270 nan 0.000 0.663 147 Y N 1.655 121.960 120.300 0.007 0.000 2.151 147 Y HA -0.166 4.385 4.550 0.003 0.000 0.284 147 Y C 1.921 177.831 175.900 0.018 0.000 1.166 147 Y CA 2.061 60.175 58.100 0.023 0.000 1.163 147 Y CB 0.113 38.608 38.460 0.058 0.000 0.974 147 Y HN 0.718 nan 8.280 nan 0.000 0.511 148 G N -0.739 108.136 108.800 0.125 0.000 2.248 148 G HA2 -0.319 3.644 3.960 0.003 0.000 0.263 148 G HA3 -0.319 3.644 3.960 0.003 0.000 0.263 148 G C 0.151 175.128 174.900 0.129 0.000 1.082 148 G CA -0.075 45.032 45.100 0.011 0.000 0.863 148 G HN 0.544 nan 8.290 nan 0.000 0.495 149 F N -1.267 118.750 119.950 0.111 0.000 3.039 149 F HA -0.254 4.274 4.527 0.003 0.000 0.287 149 F C 1.225 177.061 175.800 0.061 0.000 0.956 149 F CA 0.283 58.319 58.000 0.060 0.000 0.971 149 F CB -1.527 37.499 39.000 0.043 0.000 0.943 149 F HN 0.727 nan 8.300 nan 0.000 0.766 150 N N 1.458 120.307 118.700 0.248 0.000 2.411 150 N HA 0.148 4.890 4.740 0.003 0.000 0.265 150 N C -0.350 175.280 175.510 0.200 0.000 1.266 150 N CA 0.650 53.813 53.050 0.189 0.000 0.889 150 N CB 1.849 40.444 38.487 0.180 0.000 1.069 150 N HN 0.285 nan 8.380 nan 0.000 0.476 151 S N 1.405 117.205 115.700 0.167 0.000 2.546 151 S HA 0.221 4.693 4.470 0.003 0.000 0.272 151 S C 0.222 174.863 174.600 0.069 0.000 1.140 151 S CA -0.761 57.528 58.200 0.149 0.000 0.920 151 S CB 0.664 63.900 63.200 0.060 0.000 1.083 151 S HN 0.637 nan 8.310 nan 0.000 0.476 152 H N 2.693 121.663 119.070 -0.166 0.000 2.545 152 H HA 0.242 4.800 4.556 0.003 0.000 0.282 152 H C 1.375 176.654 175.328 -0.083 0.000 1.020 152 H CA 0.290 56.215 56.048 -0.206 0.000 1.243 152 H CB 0.155 29.750 29.762 -0.279 0.000 1.377 152 H HN 1.015 nan 8.280 nan 0.000 0.581 153 G N -0.150 108.691 108.800 0.069 0.000 2.746 153 G HA2 -0.238 3.724 3.960 0.003 0.000 0.685 153 G HA3 -0.238 3.724 3.960 0.003 0.000 0.685 153 G C 0.425 175.330 174.900 0.008 0.000 1.350 153 G CA -0.290 44.821 45.100 0.017 0.000 0.837 153 G HN 0.183 nan 8.290 nan 0.000 0.564 154 L N 0.419 121.629 121.223 -0.023 0.000 2.012 154 L HA -0.132 4.210 4.340 0.003 0.000 0.210 154 L C 3.212 180.062 176.870 -0.034 0.000 1.073 154 L CA 2.494 57.312 54.840 -0.037 0.000 0.748 154 L CB -0.677 41.352 42.059 -0.051 0.000 0.891 154 L HN 0.761 nan 8.230 nan 0.000 0.431 155 S N -0.592 115.102 115.700 -0.010 0.000 2.356 155 S HA -0.156 4.316 4.470 0.003 0.000 0.223 155 S C 1.965 176.620 174.600 0.091 0.000 1.032 155 S CA 1.396 59.607 58.200 0.018 0.000 1.005 155 S CB -0.155 63.089 63.200 0.072 0.000 0.867 155 S HN 0.182 nan 8.310 nan 0.000 0.449 156 V N 1.449 121.416 119.914 0.088 0.000 2.295 156 V HA -0.126 3.996 4.120 0.003 0.000 0.246 156 V C 2.481 178.629 176.094 0.091 0.000 1.049 156 V CA 1.873 64.236 62.300 0.105 0.000 1.024 156 V CB -0.655 31.204 31.823 0.061 0.000 0.648 156 V HN 0.437 nan 8.190 nan 0.000 0.447 157 V N -0.137 119.808 119.914 0.052 0.000 2.358 157 V HA -0.262 3.861 4.120 0.003 0.000 0.246 157 V C 2.458 178.536 176.094 -0.025 0.000 1.047 157 V CA 2.148 64.461 62.300 0.022 0.000 1.035 157 V CB -0.625 31.200 31.823 0.002 0.000 0.658 157 V HN 0.681 nan 8.190 nan 0.000 0.452 158 E N 0.142 120.289 120.200 -0.089 0.000 2.049 158 E HA -0.311 4.041 4.350 0.003 0.000 0.198 158 E C 2.115 178.591 176.600 -0.207 0.000 1.007 158 E CA 2.357 58.642 56.400 -0.191 0.000 0.809 158 E CB -0.203 29.306 29.700 -0.319 0.000 0.749 158 E HN 0.805 nan 8.360 nan 0.000 0.450 159 H N -0.617 118.449 119.070 -0.005 0.000 2.389 159 H HA 0.001 4.559 4.556 0.003 0.000 0.299 159 H C 2.344 177.672 175.328 -0.000 0.000 1.081 159 H CA 1.504 57.548 56.048 -0.005 0.000 1.345 159 H CB -0.017 29.739 29.762 -0.010 0.000 1.393 159 H HN 0.058 nan 8.280 nan 0.000 0.520 160 R N 0.571 121.130 120.500 0.099 0.000 2.081 160 R HA -0.107 4.235 4.340 0.003 0.000 0.235 160 R C 1.888 178.208 176.300 0.034 0.000 1.131 160 R CA 1.200 57.336 56.100 0.061 0.000 0.960 160 R CB -0.146 30.187 30.300 0.055 0.000 0.856 160 R HN 0.301 nan 8.270 nan 0.000 0.436 161 L N -0.399 120.831 121.223 0.012 0.000 2.109 161 L HA -0.079 4.263 4.340 0.003 0.000 0.207 161 L C 2.553 179.429 176.870 0.011 0.000 1.086 161 L CA 1.044 55.886 54.840 0.004 0.000 0.760 161 L CB -0.333 41.716 42.059 -0.017 0.000 0.910 161 L HN 0.191 nan 8.230 nan 0.000 0.437 162 R N 0.144 120.649 120.500 0.007 0.000 2.120 162 R HA -0.125 4.217 4.340 0.003 0.000 0.234 162 R C 2.349 178.671 176.300 0.037 0.000 1.123 162 R CA 1.231 57.343 56.100 0.020 0.000 0.975 162 R CB -0.371 29.941 30.300 0.020 0.000 0.866 162 R HN 0.322 nan 8.270 nan 0.000 0.446 163 A N 1.627 124.474 122.820 0.045 0.000 2.125 163 A HA -0.173 4.149 4.320 0.003 0.000 0.219 163 A C 1.638 179.241 177.584 0.031 0.000 1.156 163 A CA 1.373 53.434 52.037 0.039 0.000 0.671 163 A CB -0.252 18.772 19.000 0.040 0.000 0.794 163 A HN 0.434 nan 8.150 nan 0.000 0.459 164 R N -1.270 119.248 120.500 0.030 0.000 2.600 164 R HA 0.305 4.647 4.340 0.003 0.000 0.392 164 R C 1.247 177.563 176.300 0.027 0.000 1.032 164 R CA 0.331 56.448 56.100 0.029 0.000 1.139 164 R CB -0.530 29.791 30.300 0.035 0.000 1.400 164 R HN 0.437 nan 8.270 nan 0.000 0.566 165 Q N 1.129 120.945 119.800 0.027 0.000 2.096 165 Q HA -0.180 4.162 4.340 0.003 0.000 0.204 165 Q C 1.309 177.322 176.000 0.022 0.000 0.982 165 Q CA 1.832 57.652 55.803 0.029 0.000 0.850 165 Q CB 0.206 28.969 28.738 0.041 0.000 0.901 165 Q HN 0.363 nan 8.270 nan 0.000 0.422 166 Q N 0.328 120.140 119.800 0.020 0.000 2.137 166 Q HA -0.114 4.228 4.340 0.003 0.000 0.198 166 Q C 1.804 177.804 176.000 0.000 0.000 0.960 166 Q CA 1.171 56.981 55.803 0.010 0.000 0.847 166 Q CB -0.258 28.487 28.738 0.012 0.000 0.915 166 Q HN 0.369 nan 8.270 nan 0.000 0.448 167 K N 0.768 121.171 120.400 0.005 0.000 2.074 167 K HA -0.262 4.060 4.320 0.003 0.000 0.209 167 K C 2.068 178.661 176.600 -0.013 0.000 1.048 167 K CA 1.686 57.973 56.287 -0.000 0.000 0.926 167 K CB 0.135 32.644 32.500 0.015 0.000 0.713 167 K HN -0.023 nan 8.250 nan 0.000 0.444 168 Q N 0.436 120.236 119.800 -0.000 0.000 2.119 168 Q HA -0.053 4.289 4.340 0.003 0.000 0.201 168 Q C 1.743 177.715 176.000 -0.045 0.000 0.972 168 Q CA 1.891 57.687 55.803 -0.012 0.000 0.847 168 Q CB -0.367 28.381 28.738 0.016 0.000 0.903 168 Q HN 0.408 nan 8.270 nan 0.000 0.433 169 A N 0.532 123.334 122.820 -0.031 0.000 1.940 169 A HA -0.233 4.089 4.320 0.003 0.000 0.219 169 A C 1.971 179.526 177.584 -0.049 0.000 1.176 169 A CA 1.830 53.844 52.037 -0.039 0.000 0.631 169 A CB -0.435 18.549 19.000 -0.027 0.000 0.814 169 A HN 0.390 nan 8.150 nan 0.000 0.446 170 K N -0.716 119.654 120.400 -0.049 0.000 2.116 170 K HA 0.089 4.411 4.320 0.003 0.000 0.203 170 K C 1.879 178.425 176.600 -0.089 0.000 1.052 170 K CA 0.960 57.214 56.287 -0.055 0.000 0.952 170 K CB -0.299 32.175 32.500 -0.042 0.000 0.729 170 K HN 0.445 nan 8.250 nan 0.000 0.446 171 L N 0.745 121.893 121.223 -0.126 0.000 2.017 171 L HA -0.211 4.131 4.340 0.003 0.000 0.208 171 L C 2.447 179.183 176.870 -0.224 0.000 1.073 171 L CA 1.437 56.142 54.840 -0.226 0.000 0.745 171 L CB -0.775 41.071 42.059 -0.355 0.000 0.894 171 L HN 0.202 nan 8.230 nan 0.000 0.432 172 T N -1.053 113.392 114.554 -0.181 0.000 2.635 172 T HA -0.272 4.080 4.350 0.003 0.000 0.267 172 T C 1.779 176.417 174.700 -0.104 0.000 1.040 172 T CA 1.786 63.782 62.100 -0.173 0.000 1.156 172 T CB -0.235 68.541 68.868 -0.153 0.000 0.863 172 T HN 0.244 nan 8.240 nan 0.000 0.430 173 E N 1.396 121.557 120.200 -0.064 0.000 2.160 173 E HA -0.160 4.192 4.350 0.003 0.000 0.195 173 E C 1.758 178.329 176.600 -0.047 0.000 0.991 173 E CA 1.120 57.498 56.400 -0.037 0.000 0.810 173 E CB -0.428 29.254 29.700 -0.031 0.000 0.742 173 E HN 0.324 nan 8.360 nan 0.000 0.466 174 D N -1.145 119.211 120.400 -0.073 0.000 2.363 174 D HA 0.019 4.661 4.640 0.003 0.000 0.226 174 D C 0.545 176.804 176.300 -0.069 0.000 1.020 174 D CA 0.984 54.943 54.000 -0.068 0.000 0.892 174 D CB 0.071 40.819 40.800 -0.087 0.000 0.900 174 D HN 0.386 nan 8.370 nan 0.000 0.531 175 G N 0.763 109.509 108.800 -0.089 0.000 2.130 175 G HA2 -0.238 3.724 3.960 0.003 0.000 0.216 175 G HA3 -0.238 3.724 3.960 0.003 0.000 0.216 175 G C 0.262 175.089 174.900 -0.122 0.000 0.999 175 G CA -0.227 44.821 45.100 -0.087 0.000 0.686 175 G HN 0.340 nan 8.290 nan 0.000 0.515 176 L N 0.797 121.899 121.223 -0.202 0.000 2.556 176 L HA 0.330 4.672 4.340 0.003 0.000 0.243 176 L C -2.291 174.450 176.870 -0.214 0.000 1.331 176 L CA -1.979 52.725 54.840 -0.228 0.000 0.927 176 L CB 1.639 43.369 42.059 -0.549 0.000 1.219 176 L HN -0.083 nan 8.230 nan 0.000 0.490 177 P HA 0.157 nan 4.420 nan 0.000 0.274 177 P C -0.899 176.470 177.300 0.115 0.000 1.246 177 P CA -0.397 62.573 63.100 -0.218 0.000 0.795 177 P CB 0.982 32.327 31.700 -0.592 0.000 1.006 178 L N 1.189 122.403 121.223 -0.014 0.000 2.333 178 L HA 0.742 5.084 4.340 0.003 0.000 0.280 178 L C -0.132 176.549 176.870 -0.315 0.000 1.004 178 L CA -0.163 54.661 54.840 -0.027 0.000 0.820 178 L CB 1.024 43.078 42.059 -0.007 0.000 1.247 178 L HN 0.456 nan 8.230 nan 0.000 0.416 179 G N 3.955 112.443 108.800 -0.520 0.000 2.400 179 G HA2 0.620 4.582 3.960 0.003 0.000 0.333 179 G HA3 0.620 4.582 3.960 0.003 0.000 0.333 179 G C -1.601 172.999 174.900 -0.501 0.000 1.143 179 G CA -0.509 43.865 45.100 -1.210 0.000 0.914 179 G HN 0.485 nan 8.290 nan 0.000 0.480 180 V N 2.700 122.394 119.914 -0.368 0.000 2.443 180 V HA 0.316 4.438 4.120 0.003 0.000 0.293 180 V C -0.485 175.572 176.094 -0.061 0.000 1.021 180 V CA -1.238 60.966 62.300 -0.159 0.000 0.848 180 V CB 1.540 33.297 31.823 -0.111 0.000 0.998 180 V HN 0.752 nan 8.190 nan 0.000 0.424 181 N N 5.388 124.068 118.700 -0.034 0.000 2.426 181 N HA 0.466 5.208 4.740 0.003 0.000 0.275 181 N C -1.062 174.441 175.510 -0.011 0.000 1.019 181 N CA -0.295 52.770 53.050 0.025 0.000 0.941 181 N CB 1.345 39.860 38.487 0.046 0.000 1.123 181 N HN 0.605 nan 8.380 nan 0.000 0.486 182 L N 2.323 123.570 121.223 0.040 0.000 2.295 182 L HA 0.598 4.940 4.340 0.003 0.000 0.285 182 L C 1.195 178.065 176.870 0.000 0.000 1.035 182 L CA -0.760 54.091 54.840 0.018 0.000 0.806 182 L CB 1.723 43.867 42.059 0.142 0.000 1.214 182 L HN 0.511 nan 8.230 nan 0.000 0.426 183 G N 2.198 110.793 108.800 -0.340 0.000 3.107 183 G HA2 0.726 4.688 3.960 0.003 0.000 0.232 183 G HA3 0.726 4.688 3.960 0.003 0.000 0.232 183 G C -1.339 173.159 174.900 -0.670 0.000 1.339 183 G CA -0.552 44.148 45.100 -0.667 0.000 1.033 183 G HN 0.621 nan 8.290 nan 0.000 0.567 184 K N -1.052 119.037 120.400 -0.520 0.000 2.477 184 K HA 0.474 4.796 4.320 0.003 0.000 0.255 184 K C -0.918 175.631 176.600 -0.084 0.000 0.952 184 K CA -0.873 55.203 56.287 -0.353 0.000 0.826 184 K CB 1.854 34.136 32.500 -0.364 0.000 1.331 184 K HN 0.377 nan 8.250 nan 0.000 0.437 185 N N 1.275 119.930 118.700 -0.074 0.000 2.479 185 N HA -0.004 4.738 4.740 0.003 0.000 0.257 185 N C 0.521 176.070 175.510 0.064 0.000 1.232 185 N CA -0.262 52.795 53.050 0.011 0.000 0.920 185 N CB 1.026 39.505 38.487 -0.014 0.000 1.105 185 N HN 0.681 nan 8.380 nan 0.000 0.444 186 K N 0.375 120.830 120.400 0.092 0.000 2.032 186 K HA -0.176 4.146 4.320 0.003 0.000 0.209 186 K C 1.243 177.874 176.600 0.052 0.000 1.048 186 K CA 1.733 58.070 56.287 0.084 0.000 0.927 186 K CB -0.120 32.427 32.500 0.078 0.000 0.712 186 K HN 0.776 nan 8.250 nan 0.000 0.441 187 T N -1.637 112.939 114.554 0.037 0.000 3.107 187 T HA 0.080 4.432 4.350 0.003 0.000 0.249 187 T C 0.724 175.435 174.700 0.018 0.000 1.096 187 T CA -0.178 61.938 62.100 0.026 0.000 1.012 187 T CB 0.216 69.097 68.868 0.021 0.000 0.977 187 T HN 0.098 nan 8.240 nan 0.000 0.527 188 S N 0.277 115.986 115.700 0.014 0.000 2.560 188 S HA 0.175 4.647 4.470 0.003 0.000 0.284 188 S C 1.310 175.918 174.600 0.013 0.000 1.327 188 S CA -0.588 57.614 58.200 0.003 0.000 1.055 188 S CB 0.738 63.928 63.200 -0.018 0.000 0.868 188 S HN 0.198 nan 8.310 nan 0.000 0.506 189 V N 2.728 122.649 119.914 0.011 0.000 2.599 189 V HA 0.102 4.224 4.120 0.003 0.000 0.245 189 V C 0.777 176.885 176.094 0.024 0.000 1.046 189 V CA 1.408 63.718 62.300 0.018 0.000 1.065 189 V CB -0.251 31.581 31.823 0.014 0.000 0.703 189 V HN 0.895 nan 8.190 nan 0.000 0.464 190 D N -0.559 119.852 120.400 0.019 0.000 2.438 190 D HA 0.478 5.120 4.640 0.003 0.000 0.257 190 D C 0.837 177.156 176.300 0.031 0.000 1.148 190 D CA 0.329 54.346 54.000 0.028 0.000 0.902 190 D CB 1.492 42.305 40.800 0.022 0.000 1.062 190 D HN 0.100 nan 8.370 nan 0.000 0.518 191 A N 3.363 126.220 122.820 0.062 0.000 1.908 191 A HA -0.041 4.281 4.320 0.003 0.000 0.218 191 A C 2.112 179.793 177.584 0.163 0.000 1.181 191 A CA 1.860 53.952 52.037 0.092 0.000 0.627 191 A CB -0.490 18.622 19.000 0.186 0.000 0.818 191 A HN 0.593 nan 8.150 nan 0.000 0.445 192 A N -0.504 122.420 122.820 0.174 0.000 1.933 192 A HA -0.138 4.184 4.320 0.003 0.000 0.218 192 A C 1.971 179.636 177.584 0.136 0.000 1.175 192 A CA 2.122 54.277 52.037 0.196 0.000 0.628 192 A CB -0.421 18.648 19.000 0.116 0.000 0.814 192 A HN 0.521 nan 8.150 nan 0.000 0.444 193 E N 0.518 120.758 120.200 0.067 0.000 2.106 193 E HA -0.143 4.209 4.350 0.003 0.000 0.192 193 E C 1.308 177.904 176.600 -0.006 0.000 0.984 193 E CA 1.446 57.865 56.400 0.031 0.000 0.806 193 E CB -0.305 29.404 29.700 0.015 0.000 0.750 193 E HN 0.535 nan 8.360 nan 0.000 0.458 194 D N -0.743 119.618 120.400 -0.065 0.000 2.104 194 D HA -0.185 4.457 4.640 0.003 0.000 0.194 194 D C 1.666 177.844 176.300 -0.204 0.000 0.994 194 D CA 1.350 55.241 54.000 -0.183 0.000 0.830 194 D CB -0.420 40.186 40.800 -0.323 0.000 0.959 194 D HN 0.356 nan 8.370 nan 0.000 0.452 195 Y N 0.887 121.182 120.300 -0.008 0.000 2.200 195 Y HA -0.106 4.446 4.550 0.003 0.000 0.290 195 Y C 2.481 178.377 175.900 -0.007 0.000 1.137 195 Y CA 0.929 59.023 58.100 -0.010 0.000 1.163 195 Y CB -0.414 38.048 38.460 0.004 0.000 0.988 195 Y HN -0.073 nan 8.280 nan 0.000 0.518 196 A N 0.430 123.334 122.820 0.141 0.000 1.883 196 A HA -0.273 4.049 4.320 0.003 0.000 0.217 196 A C 2.016 179.623 177.584 0.039 0.000 1.186 196 A CA 2.122 54.206 52.037 0.078 0.000 0.624 196 A CB -0.715 18.320 19.000 0.059 0.000 0.822 196 A HN 0.533 nan 8.150 nan 0.000 0.444 197 E N -0.900 119.306 120.200 0.011 0.000 2.077 197 E HA -0.122 4.230 4.350 0.003 0.000 0.193 197 E C 2.171 178.761 176.600 -0.016 0.000 0.989 197 E CA 0.808 57.200 56.400 -0.013 0.000 0.800 197 E CB -0.405 29.274 29.700 -0.034 0.000 0.746 197 E HN 0.622 nan 8.360 nan 0.000 0.452 198 G N 0.769 109.559 108.800 -0.017 0.000 2.440 198 G HA2 -0.258 3.704 3.960 0.003 0.000 0.218 198 G HA3 -0.258 3.704 3.960 0.003 0.000 0.218 198 G C 1.726 176.634 174.900 0.012 0.000 1.154 198 G CA 0.899 45.992 45.100 -0.012 0.000 0.767 198 G HN 0.132 nan 8.290 nan 0.000 0.552 199 V N 0.677 120.614 119.914 0.040 0.000 2.295 199 V HA -0.187 3.935 4.120 0.003 0.000 0.246 199 V C 2.933 179.039 176.094 0.019 0.000 1.049 199 V CA 2.058 64.382 62.300 0.040 0.000 1.024 199 V CB -0.496 31.359 31.823 0.054 0.000 0.648 199 V HN 0.319 nan 8.190 nan 0.000 0.447 200 R N -0.505 120.001 120.500 0.010 0.000 2.081 200 R HA -0.119 4.223 4.340 0.003 0.000 0.235 200 R C 2.174 178.460 176.300 -0.024 0.000 1.131 200 R CA 1.581 57.678 56.100 -0.005 0.000 0.960 200 R CB -0.438 29.858 30.300 -0.007 0.000 0.856 200 R HN 0.436 nan 8.270 nan 0.000 0.436 201 V N 0.603 120.498 119.914 -0.030 0.000 2.426 201 V HA -0.087 4.035 4.120 0.003 0.000 0.242 201 V C 2.025 178.085 176.094 -0.057 0.000 1.036 201 V CA 1.314 63.582 62.300 -0.053 0.000 1.044 201 V CB -0.119 31.669 31.823 -0.059 0.000 0.688 201 V HN 0.240 nan 8.190 nan 0.000 0.462 202 L N -0.074 121.125 121.223 -0.039 0.000 2.556 202 L HA 0.265 4.607 4.340 0.003 0.000 0.226 202 L C 2.485 179.348 176.870 -0.012 0.000 1.089 202 L CA 0.804 55.623 54.840 -0.036 0.000 0.864 202 L CB -0.678 41.356 42.059 -0.042 0.000 1.067 202 L HN 0.428 nan 8.230 nan 0.000 0.477 203 G N 2.004 110.807 108.800 0.005 0.000 2.513 203 G HA2 -0.220 3.742 3.960 0.003 0.000 0.219 203 G HA3 -0.220 3.742 3.960 0.003 0.000 0.219 203 G C -0.820 174.114 174.900 0.057 0.000 1.160 203 G CA 0.812 45.931 45.100 0.032 0.000 0.767 203 G HN 0.303 nan 8.290 nan 0.000 0.571 204 P HA 0.052 nan 4.420 nan 0.000 0.228 204 P C 1.342 178.756 177.300 0.191 0.000 1.151 204 P CA 0.684 63.861 63.100 0.128 0.000 0.770 204 P CB -0.008 31.658 31.700 -0.057 0.000 0.786 205 L N -2.637 118.629 121.223 0.073 0.000 2.640 205 L HA 0.322 4.664 4.340 0.003 0.000 0.230 205 L C 0.913 177.788 176.870 0.008 0.000 1.123 205 L CA -0.318 54.551 54.840 0.048 0.000 0.900 205 L CB 0.035 42.096 42.059 0.003 0.000 1.146 205 L HN -0.166 nan 8.230 nan 0.000 0.484 206 A N -0.959 121.862 122.820 0.002 0.000 2.355 206 A HA 0.404 4.726 4.320 0.003 0.000 0.324 206 A C 0.097 177.657 177.584 -0.039 0.000 1.117 206 A CA -0.554 51.450 52.037 -0.055 0.000 0.785 206 A CB 0.895 19.852 19.000 -0.072 0.000 1.254 206 A HN 0.026 nan 8.150 nan 0.000 0.453 207 D N -0.293 120.041 120.400 -0.110 0.000 2.162 207 D HA 0.056 4.698 4.640 0.003 0.000 0.203 207 D C -0.061 176.316 176.300 0.129 0.000 0.967 207 D CA 2.106 56.052 54.000 -0.089 0.000 0.840 207 D CB 0.025 40.575 40.800 -0.418 0.000 0.972 207 D HN 0.667 nan 8.370 nan 0.000 0.482 208 Y N -1.367 118.961 120.300 0.046 0.000 2.562 208 Y HA 0.591 5.142 4.550 0.003 0.000 0.345 208 Y C -1.310 174.631 175.900 0.068 0.000 1.045 208 Y CA -1.330 56.818 58.100 0.079 0.000 1.028 208 Y CB 0.934 39.457 38.460 0.106 0.000 1.297 208 Y HN -0.349 nan 8.280 nan 0.000 0.463 209 L N 3.207 124.583 121.223 0.255 0.000 2.331 209 L HA 0.781 5.123 4.340 0.003 0.000 0.275 209 L C -0.936 176.092 176.870 0.263 0.000 1.022 209 L CA -1.497 53.445 54.840 0.169 0.000 0.812 209 L CB 2.023 44.147 42.059 0.109 0.000 1.257 209 L HN 0.594 nan 8.230 nan 0.000 0.435 210 V N 2.674 122.709 119.914 0.202 0.000 2.409 210 V HA 0.273 4.395 4.120 0.003 0.000 0.291 210 V C -0.059 176.101 176.094 0.109 0.000 1.020 210 V CA -0.719 61.689 62.300 0.180 0.000 0.848 210 V CB 1.903 33.856 31.823 0.218 0.000 0.990 210 V HN 0.398 nan 8.190 nan 0.000 0.430 211 V N 4.349 124.285 119.914 0.036 0.000 2.356 211 V HA 0.209 4.331 4.120 0.003 0.000 0.258 211 V C 0.526 176.593 176.094 -0.044 0.000 1.065 211 V CA -0.335 61.909 62.300 -0.094 0.000 0.935 211 V CB 0.658 32.324 31.823 -0.261 0.000 1.061 211 V HN 0.865 nan 8.190 nan 0.000 0.484 212 N N 4.728 123.490 118.700 0.104 0.000 2.415 212 N HA 0.120 4.862 4.740 0.003 0.000 0.250 212 N C 0.029 175.674 175.510 0.224 0.000 1.127 212 N CA 0.118 53.280 53.050 0.187 0.000 0.945 212 N CB 1.482 40.133 38.487 0.272 0.000 1.196 212 N HN 0.340 nan 8.380 nan 0.000 0.499 213 V N 2.268 122.249 119.914 0.112 0.000 3.214 213 V HA 0.094 4.216 4.120 0.003 0.000 0.330 213 V C 0.905 177.068 176.094 0.116 0.000 1.403 213 V CA 0.537 62.898 62.300 0.102 0.000 1.143 213 V CB -0.346 31.462 31.823 -0.025 0.000 1.098 213 V HN 0.799 nan 8.190 nan 0.000 0.463 214 S N -2.393 113.390 115.700 0.138 0.000 2.847 214 S HA 0.180 4.652 4.470 0.003 0.000 0.254 214 S C 0.693 175.342 174.600 0.081 0.000 1.039 214 S CA 0.017 58.274 58.200 0.095 0.000 1.113 214 S CB 0.457 63.703 63.200 0.077 0.000 1.092 214 S HN 0.294 nan 8.310 nan 0.000 0.620 215 S N 3.936 119.692 115.700 0.094 0.000 2.537 215 S HA 0.239 4.711 4.470 0.003 0.000 0.286 215 S C -1.527 173.038 174.600 -0.059 0.000 1.299 215 S CA -0.809 57.371 58.200 -0.033 0.000 1.067 215 S CB 0.724 63.736 63.200 -0.313 0.000 0.864 215 S HN 0.278 nan 8.310 nan 0.000 0.494 216 P HA 0.141 nan 4.420 nan 0.000 0.249 216 P C -0.131 177.130 177.300 -0.066 0.000 1.229 216 P CA 0.289 63.366 63.100 -0.037 0.000 0.788 216 P CB 0.015 31.707 31.700 -0.014 0.000 1.072 217 N N -0.677 117.942 118.700 -0.134 0.000 2.234 217 N HA 0.090 4.832 4.740 0.003 0.000 0.227 217 N C -0.324 175.077 175.510 -0.182 0.000 1.151 217 N CA 0.285 53.251 53.050 -0.139 0.000 0.865 217 N CB 0.730 39.139 38.487 -0.130 0.000 1.066 217 N HN -0.017 nan 8.380 nan 0.000 0.515 218 T N 0.481 114.927 114.554 -0.180 0.000 2.890 218 T HA 0.461 4.813 4.350 0.003 0.000 0.295 218 T C -0.139 174.548 174.700 -0.023 0.000 0.993 218 T CA -0.642 61.393 62.100 -0.109 0.000 0.979 218 T CB 2.055 70.837 68.868 -0.143 0.000 0.967 218 T HN 0.151 nan 8.240 nan 0.000 0.441 219 A N 1.980 124.801 122.820 0.001 0.000 2.566 219 A HA 0.494 4.816 4.320 0.003 0.000 0.245 219 A C 1.635 179.240 177.584 0.034 0.000 1.056 219 A CA 0.772 52.818 52.037 0.016 0.000 0.757 219 A CB -0.843 18.167 19.000 0.018 0.000 0.979 219 A HN 1.756 nan 8.150 nan 0.000 0.508 220 G N 1.319 110.140 108.800 0.034 0.000 2.234 220 G HA2 -0.284 3.678 3.960 0.003 0.000 0.260 220 G HA3 -0.284 3.678 3.960 0.003 0.000 0.260 220 G C 0.873 175.813 174.900 0.067 0.000 0.987 220 G CA 0.757 45.885 45.100 0.047 0.000 0.625 220 G HN 1.278 nan 8.290 nan 0.000 0.532 221 L N 0.490 121.760 121.223 0.077 0.000 2.046 221 L HA 0.214 4.556 4.340 0.003 0.000 0.208 221 L C 2.818 179.749 176.870 0.102 0.000 1.077 221 L CA 2.673 57.587 54.840 0.122 0.000 0.747 221 L CB -0.341 41.808 42.059 0.150 0.000 0.896 221 L HN 0.354 nan 8.230 nan 0.000 0.432 222 R N -0.935 119.605 120.500 0.067 0.000 2.189 222 R HA -0.089 4.253 4.340 0.003 0.000 0.223 222 R C 2.351 178.678 176.300 0.045 0.000 1.092 222 R CA 1.082 57.214 56.100 0.053 0.000 0.989 222 R CB -0.402 29.920 30.300 0.037 0.000 0.876 222 R HN 0.601 nan 8.270 nan 0.000 0.457 223 S N 0.678 116.405 115.700 0.046 0.000 2.474 223 S HA -0.061 4.411 4.470 0.003 0.000 0.235 223 S C 1.813 176.438 174.600 0.041 0.000 0.997 223 S CA 0.722 58.945 58.200 0.039 0.000 0.949 223 S CB -0.253 62.970 63.200 0.037 0.000 0.766 223 S HN 0.271 nan 8.310 nan 0.000 0.517 224 L N 0.539 121.795 121.223 0.054 0.000 2.456 224 L HA -0.001 4.341 4.340 0.003 0.000 0.224 224 L C 2.662 179.543 176.870 0.019 0.000 1.148 224 L CA 0.800 55.668 54.840 0.046 0.000 0.825 224 L CB -0.563 41.539 42.059 0.072 0.000 0.937 224 L HN 0.407 nan 8.230 nan 0.000 0.450 225 Q N 0.174 119.987 119.800 0.022 0.000 2.378 225 Q HA 0.036 4.378 4.340 0.003 0.000 0.205 225 Q C 1.281 177.287 176.000 0.010 0.000 0.954 225 Q CA 0.291 56.102 55.803 0.012 0.000 0.901 225 Q CB -0.059 28.690 28.738 0.018 0.000 0.981 225 Q HN 0.505 nan 8.270 nan 0.000 0.483 226 G N 0.805 109.613 108.800 0.014 0.000 2.491 226 G HA2 -0.071 3.891 3.960 0.003 0.000 0.238 226 G HA3 -0.071 3.891 3.960 0.003 0.000 0.238 226 G C 0.297 175.201 174.900 0.008 0.000 1.277 226 G CA -0.353 44.754 45.100 0.012 0.000 0.851 226 G HN 0.115 nan 8.290 nan 0.000 0.573 227 K N 1.431 121.835 120.400 0.006 0.000 2.000 227 K HA -0.219 4.103 4.320 0.003 0.000 0.218 227 K C 2.801 179.404 176.600 0.003 0.000 1.053 227 K CA 2.064 58.353 56.287 0.003 0.000 0.946 227 K CB -0.289 32.213 32.500 0.003 0.000 0.723 227 K HN 0.525 nan 8.250 nan 0.000 0.446 228 A N 0.750 123.573 122.820 0.007 0.000 1.877 228 A HA -0.222 4.100 4.320 0.003 0.000 0.216 228 A C 2.031 179.621 177.584 0.010 0.000 1.186 228 A CA 1.928 53.970 52.037 0.008 0.000 0.620 228 A CB -0.669 18.337 19.000 0.010 0.000 0.822 228 A HN 0.546 nan 8.150 nan 0.000 0.443 229 E N -0.891 119.317 120.200 0.014 0.000 2.058 229 E HA -0.217 4.135 4.350 0.003 0.000 0.194 229 E C 1.922 178.528 176.600 0.010 0.000 0.997 229 E CA 1.405 57.816 56.400 0.019 0.000 0.801 229 E CB -0.203 29.512 29.700 0.025 0.000 0.746 229 E HN 0.471 nan 8.360 nan 0.000 0.450 230 L N 1.009 122.233 121.223 0.001 0.000 2.046 230 L HA -0.159 4.183 4.340 0.003 0.000 0.208 230 L C 2.390 179.251 176.870 -0.015 0.000 1.077 230 L CA 1.722 56.553 54.840 -0.015 0.000 0.747 230 L CB -0.333 41.717 42.059 -0.016 0.000 0.896 230 L HN -0.014 nan 8.230 nan 0.000 0.432 231 R N -0.551 119.945 120.500 -0.007 0.000 2.073 231 R HA -0.223 4.119 4.340 0.003 0.000 0.234 231 R C 2.566 178.865 176.300 -0.001 0.000 1.134 231 R CA 1.844 57.941 56.100 -0.005 0.000 0.952 231 R CB -0.291 30.008 30.300 -0.002 0.000 0.850 231 R HN 0.396 nan 8.270 nan 0.000 0.433 232 R N 0.466 120.969 120.500 0.005 0.000 2.073 232 R HA -0.162 4.180 4.340 0.003 0.000 0.234 232 R C 2.369 178.678 176.300 0.014 0.000 1.134 232 R CA 1.662 57.769 56.100 0.012 0.000 0.952 232 R CB -0.488 29.822 30.300 0.018 0.000 0.850 232 R HN 0.283 nan 8.270 nan 0.000 0.433 233 L N 1.085 122.314 121.223 0.010 0.000 1.989 233 L HA -0.132 4.210 4.340 0.003 0.000 0.211 233 L C 2.078 178.939 176.870 -0.015 0.000 1.071 233 L CA 1.765 56.608 54.840 0.005 0.000 0.749 233 L CB -0.393 41.652 42.059 -0.023 0.000 0.890 233 L HN 0.275 nan 8.230 nan 0.000 0.431 234 L N -1.202 120.002 121.223 -0.031 0.000 2.141 234 L HA -0.145 4.197 4.340 0.003 0.000 0.209 234 L C 2.353 179.217 176.870 -0.009 0.000 1.094 234 L CA 1.342 56.163 54.840 -0.032 0.000 0.763 234 L CB -1.145 40.892 42.059 -0.037 0.000 0.908 234 L HN 0.298 nan 8.230 nan 0.000 0.437 235 T N -0.225 114.328 114.554 -0.002 0.000 2.684 235 T HA -0.269 4.083 4.350 0.003 0.000 0.267 235 T C 1.936 176.644 174.700 0.012 0.000 1.036 235 T CA 1.700 63.803 62.100 0.005 0.000 1.148 235 T CB -0.116 68.756 68.868 0.006 0.000 0.863 235 T HN 0.265 nan 8.240 nan 0.000 0.436 236 K N 0.608 121.019 120.400 0.018 0.000 2.026 236 K HA -0.084 4.238 4.320 0.003 0.000 0.208 236 K C 2.272 178.892 176.600 0.033 0.000 1.048 236 K CA 1.101 57.405 56.287 0.029 0.000 0.929 236 K CB -0.372 32.152 32.500 0.040 0.000 0.713 236 K HN 0.119 nan 8.250 nan 0.000 0.439 237 V N 1.903 121.836 119.914 0.032 0.000 2.255 237 V HA -0.290 3.832 4.120 0.003 0.000 0.247 237 V C 2.361 178.473 176.094 0.030 0.000 1.051 237 V CA 1.838 64.160 62.300 0.036 0.000 1.018 237 V CB -0.389 31.442 31.823 0.013 0.000 0.641 237 V HN 0.347 nan 8.190 nan 0.000 0.445 238 L N -0.526 120.709 121.223 0.019 0.000 2.083 238 L HA -0.236 4.106 4.340 0.003 0.000 0.209 238 L C 2.641 179.524 176.870 0.022 0.000 1.083 238 L CA 1.884 56.736 54.840 0.020 0.000 0.752 238 L CB -0.604 41.462 42.059 0.012 0.000 0.899 238 L HN 0.438 nan 8.230 nan 0.000 0.433 239 Q N 0.065 119.877 119.800 0.020 0.000 2.050 239 Q HA -0.236 4.106 4.340 0.003 0.000 0.202 239 Q C 2.093 178.106 176.000 0.023 0.000 0.980 239 Q CA 1.479 57.294 55.803 0.019 0.000 0.840 239 Q CB 0.126 28.875 28.738 0.018 0.000 0.898 239 Q HN 0.366 nan 8.270 nan 0.000 0.424 240 E N 0.451 120.667 120.200 0.027 0.000 2.085 240 E HA -0.210 4.142 4.350 0.003 0.000 0.194 240 E C 1.953 178.571 176.600 0.031 0.000 0.994 240 E CA 0.881 57.298 56.400 0.028 0.000 0.801 240 E CB -0.343 29.378 29.700 0.034 0.000 0.743 240 E HN 0.274 nan 8.360 nan 0.000 0.453 241 R N 1.229 121.750 120.500 0.035 0.000 2.075 241 R HA -0.120 4.222 4.340 0.003 0.000 0.232 241 R C 1.243 177.566 176.300 0.038 0.000 1.126 241 R CA 1.321 57.445 56.100 0.041 0.000 0.963 241 R CB -0.319 30.008 30.300 0.045 0.000 0.858 241 R HN 0.045 nan 8.270 nan 0.000 0.435 242 D N -0.495 119.923 120.400 0.031 0.000 2.264 242 D HA -0.067 4.575 4.640 0.003 0.000 0.208 242 D C 1.475 177.791 176.300 0.026 0.000 0.966 242 D CA 1.330 55.346 54.000 0.027 0.000 0.864 242 D CB -0.356 40.456 40.800 0.021 0.000 0.933 242 D HN 0.491 nan 8.370 nan 0.000 0.499 243 G N -0.174 108.641 108.800 0.025 0.000 2.848 243 G HA2 0.063 4.025 3.960 0.003 0.000 0.208 243 G HA3 0.063 4.025 3.960 0.003 0.000 0.208 243 G C 0.680 175.594 174.900 0.025 0.000 1.152 243 G CA -0.139 44.974 45.100 0.022 0.000 0.789 243 G HN 0.183 nan 8.290 nan 0.000 0.531 244 L N 0.599 121.843 121.223 0.035 0.000 2.395 244 L HA 0.365 4.707 4.340 0.003 0.000 0.269 244 L C 0.675 177.582 176.870 0.061 0.000 1.133 244 L CA -0.978 53.890 54.840 0.047 0.000 0.812 244 L CB 0.929 43.027 42.059 0.064 0.000 1.125 244 L HN 0.046 nan 8.230 nan 0.000 0.452 245 R N 1.535 122.081 120.500 0.077 0.000 2.638 245 R HA -0.039 4.303 4.340 0.003 0.000 0.268 245 R C 1.243 177.607 176.300 0.106 0.000 1.006 245 R CA -0.028 56.130 56.100 0.097 0.000 1.088 245 R CB 0.369 30.746 30.300 0.130 0.000 0.950 245 R HN 0.571 nan 8.270 nan 0.000 0.419 246 R N 1.304 121.841 120.500 0.062 0.000 2.113 246 R HA -0.195 4.147 4.340 0.003 0.000 0.244 246 R C 1.940 178.244 176.300 0.006 0.000 1.142 246 R CA 1.998 58.116 56.100 0.031 0.000 0.953 246 R CB -0.863 29.445 30.300 0.014 0.000 0.860 246 R HN 0.616 nan 8.270 nan 0.000 0.438 247 V N -1.165 118.732 119.914 -0.029 0.000 3.141 247 V HA -0.061 4.061 4.120 0.003 0.000 0.265 247 V C 1.000 176.913 176.094 -0.302 0.000 1.126 247 V CA 1.400 63.601 62.300 -0.165 0.000 1.141 247 V CB -0.530 31.161 31.823 -0.221 0.000 0.743 247 V HN 0.313 nan 8.190 nan 0.000 0.492 248 H N 0.758 119.842 119.070 0.023 0.000 2.486 248 H HA 0.440 4.998 4.556 0.004 0.000 0.284 248 H C 0.267 175.613 175.328 0.029 0.000 1.103 248 H CA -0.229 55.832 56.048 0.022 0.000 1.089 248 H CB 0.428 30.197 29.762 0.012 0.000 1.603 248 H HN 0.432 nan 8.280 nan 0.000 0.557 249 R N 2.992 123.552 120.500 0.099 0.000 2.247 249 R HA 0.224 4.566 4.340 0.003 0.000 0.329 249 R C -2.635 173.720 176.300 0.091 0.000 1.014 249 R CA -1.501 54.651 56.100 0.086 0.000 0.907 249 R CB 1.026 31.364 30.300 0.063 0.000 1.146 249 R HN 0.085 nan 8.270 nan 0.000 0.499 250 P HA 0.203 nan 4.420 nan 0.000 0.279 250 P C -0.817 176.564 177.300 0.135 0.000 1.252 250 P CA -0.482 62.696 63.100 0.131 0.000 0.811 250 P CB 1.293 33.060 31.700 0.113 0.000 1.035 251 A N 1.543 124.472 122.820 0.182 0.000 2.425 251 A HA 0.353 4.675 4.320 0.003 0.000 0.242 251 A C -0.078 177.601 177.584 0.158 0.000 1.077 251 A CA -0.141 51.989 52.037 0.154 0.000 0.781 251 A CB -0.135 18.968 19.000 0.172 0.000 1.020 251 A HN 0.371 nan 8.150 nan 0.000 0.494 252 V N 2.778 122.754 119.914 0.102 0.000 2.444 252 V HA 0.453 4.575 4.120 0.003 0.000 0.294 252 V C -0.578 175.549 176.094 0.055 0.000 1.022 252 V CA -0.234 62.119 62.300 0.089 0.000 0.850 252 V CB 1.052 32.908 31.823 0.055 0.000 0.992 252 V HN 0.725 nan 8.190 nan 0.000 0.426 253 L N 4.986 126.249 121.223 0.067 0.000 2.319 253 L HA 0.719 5.061 4.340 0.003 0.000 0.267 253 L C -0.327 176.555 176.870 0.020 0.000 1.011 253 L CA -0.611 54.240 54.840 0.018 0.000 0.818 253 L CB 2.157 44.202 42.059 -0.025 0.000 1.316 253 L HN 0.347 nan 8.230 nan 0.000 0.432 254 V N 1.155 121.068 119.914 -0.002 0.000 2.417 254 V HA 0.433 4.555 4.120 0.003 0.000 0.291 254 V C -0.200 175.901 176.094 0.012 0.000 1.024 254 V CA -0.872 61.422 62.300 -0.010 0.000 0.861 254 V CB 1.573 33.379 31.823 -0.028 0.000 0.985 254 V HN 0.631 nan 8.190 nan 0.000 0.436 255 K N 5.791 126.210 120.400 0.032 0.000 2.240 255 K HA 0.665 4.987 4.320 0.003 0.000 0.271 255 K C -0.540 176.090 176.600 0.050 0.000 1.018 255 K CA -0.501 55.819 56.287 0.054 0.000 0.874 255 K CB 1.037 33.591 32.500 0.091 0.000 1.098 255 K HN 0.788 nan 8.250 nan 0.000 0.458 256 I N 0.574 121.170 120.570 0.044 0.000 2.863 256 I HA 0.665 4.837 4.170 0.003 0.000 0.311 256 I C -0.234 175.909 176.117 0.044 0.000 1.026 256 I CA -1.149 60.174 61.300 0.038 0.000 1.077 256 I CB 1.948 39.964 38.000 0.026 0.000 1.262 256 I HN 0.596 nan 8.210 nan 0.000 0.461 257 A N 3.893 126.737 122.820 0.040 0.000 2.332 257 A HA 0.562 4.884 4.320 0.003 0.000 0.258 257 A C -1.823 175.780 177.584 0.032 0.000 1.087 257 A CA -1.370 50.690 52.037 0.037 0.000 0.802 257 A CB -0.358 18.661 19.000 0.033 0.000 1.042 257 A HN 0.761 nan 8.150 nan 0.000 0.489 258 P HA 0.072 nan 4.420 nan 0.000 0.255 258 P C -0.321 176.992 177.300 0.021 0.000 1.248 258 P CA 0.580 63.695 63.100 0.026 0.000 0.807 258 P CB 0.326 32.041 31.700 0.025 0.000 1.150 259 D N -0.053 120.359 120.400 0.020 0.000 2.463 259 D HA 0.177 4.819 4.640 0.003 0.000 0.224 259 D C 0.662 176.971 176.300 0.015 0.000 1.174 259 D CA -0.047 53.963 54.000 0.016 0.000 0.829 259 D CB 0.463 41.271 40.800 0.014 0.000 0.993 259 D HN 0.239 nan 8.370 nan 0.000 0.497 260 L N 1.124 122.357 121.223 0.017 0.000 2.395 260 L HA 0.184 4.526 4.340 0.003 0.000 0.269 260 L C 1.439 178.317 176.870 0.014 0.000 1.133 260 L CA -0.390 54.460 54.840 0.016 0.000 0.812 260 L CB 0.835 42.904 42.059 0.018 0.000 1.125 260 L HN -0.034 nan 8.230 nan 0.000 0.452 261 T N -1.566 112.996 114.554 0.013 0.000 2.788 261 T HA 0.087 4.439 4.350 0.003 0.000 0.287 261 T C 1.202 175.909 174.700 0.013 0.000 1.007 261 T CA -0.539 61.568 62.100 0.012 0.000 1.005 261 T CB 1.154 70.028 68.868 0.010 0.000 1.012 261 T HN 0.561 nan 8.240 nan 0.000 0.530 262 S N 0.341 116.049 115.700 0.012 0.000 2.374 262 S HA -0.186 4.286 4.470 0.003 0.000 0.227 262 S C 2.070 176.677 174.600 0.011 0.000 1.037 262 S CA 1.650 59.858 58.200 0.013 0.000 1.024 262 S CB -0.615 62.592 63.200 0.012 0.000 0.861 262 S HN 0.870 nan 8.310 nan 0.000 0.456 263 Q N 1.515 121.321 119.800 0.010 0.000 2.084 263 Q HA -0.138 4.204 4.340 0.003 0.000 0.202 263 Q C 1.391 177.396 176.000 0.008 0.000 0.978 263 Q CA 1.688 57.496 55.803 0.008 0.000 0.844 263 Q CB -0.402 28.341 28.738 0.007 0.000 0.898 263 Q HN 0.348 nan 8.270 nan 0.000 0.426 264 D N 0.111 120.517 120.400 0.009 0.000 2.104 264 D HA -0.166 4.476 4.640 0.003 0.000 0.194 264 D C 1.669 177.974 176.300 0.009 0.000 0.994 264 D CA 1.431 55.437 54.000 0.010 0.000 0.830 264 D CB -0.065 40.742 40.800 0.012 0.000 0.959 264 D HN 0.337 nan 8.370 nan 0.000 0.452 265 K N 0.529 120.936 120.400 0.011 0.000 2.057 265 K HA -0.107 4.215 4.320 0.003 0.000 0.207 265 K C 2.170 178.775 176.600 0.008 0.000 1.049 265 K CA 0.860 57.154 56.287 0.012 0.000 0.931 265 K CB -0.032 32.479 32.500 0.018 0.000 0.714 265 K HN 0.195 nan 8.250 nan 0.000 0.440 266 E N 0.849 121.053 120.200 0.007 0.000 2.058 266 E HA -0.214 4.138 4.350 0.003 0.000 0.194 266 E C 1.685 178.285 176.600 -0.000 0.000 0.997 266 E CA 1.547 57.949 56.400 0.003 0.000 0.801 266 E CB -0.027 29.675 29.700 0.004 0.000 0.746 266 E HN 0.258 nan 8.360 nan 0.000 0.450 267 D N 0.442 120.843 120.400 0.001 0.000 2.097 267 D HA -0.151 4.491 4.640 0.003 0.000 0.195 267 D C 1.994 178.292 176.300 -0.004 0.000 0.989 267 D CA 0.887 54.887 54.000 -0.001 0.000 0.827 267 D CB -0.273 40.528 40.800 0.002 0.000 0.966 267 D HN 0.187 nan 8.370 nan 0.000 0.456 268 I N 1.164 121.733 120.570 -0.002 0.000 2.163 268 I HA -0.282 3.890 4.170 0.003 0.000 0.243 268 I C 2.468 178.578 176.117 -0.011 0.000 1.085 268 I CA 1.183 62.480 61.300 -0.006 0.000 1.347 268 I CB -0.209 37.789 38.000 -0.002 0.000 1.044 268 I HN -0.066 nan 8.210 nan 0.000 0.408 269 A N -0.307 122.506 122.820 -0.011 0.000 1.877 269 A HA -0.262 4.060 4.320 0.003 0.000 0.216 269 A C 2.485 180.056 177.584 -0.022 0.000 1.186 269 A CA 2.273 54.299 52.037 -0.019 0.000 0.620 269 A CB -0.930 18.059 19.000 -0.018 0.000 0.822 269 A HN 0.420 nan 8.150 nan 0.000 0.443 270 S N -0.607 115.084 115.700 -0.016 0.000 2.353 270 S HA -0.150 4.322 4.470 0.003 0.000 0.222 270 S C 1.931 176.522 174.600 -0.016 0.000 1.035 270 S CA 1.872 60.063 58.200 -0.016 0.000 1.025 270 S CB -0.588 62.606 63.200 -0.010 0.000 0.902 270 S HN 0.312 nan 8.310 nan 0.000 0.440 271 V N 1.460 121.365 119.914 -0.014 0.000 2.295 271 V HA -0.117 4.005 4.120 0.003 0.000 0.246 271 V C 2.549 178.633 176.094 -0.017 0.000 1.049 271 V CA 1.767 64.059 62.300 -0.014 0.000 1.024 271 V CB -0.806 31.009 31.823 -0.012 0.000 0.648 271 V HN 0.435 nan 8.190 nan 0.000 0.447 272 V N -0.250 119.651 119.914 -0.020 0.000 2.324 272 V HA -0.333 3.789 4.120 0.003 0.000 0.250 272 V C 2.466 178.544 176.094 -0.027 0.000 1.060 272 V CA 2.299 64.585 62.300 -0.024 0.000 1.042 272 V CB -0.639 31.168 31.823 -0.027 0.000 0.650 272 V HN 0.547 nan 8.190 nan 0.000 0.450 273 K N -0.620 119.763 120.400 -0.029 0.000 2.103 273 K HA -0.166 4.156 4.320 0.003 0.000 0.204 273 K C 2.249 178.834 176.600 -0.024 0.000 1.052 273 K CA 1.281 57.549 56.287 -0.031 0.000 0.945 273 K CB -0.171 32.308 32.500 -0.036 0.000 0.722 273 K HN 0.523 nan 8.250 nan 0.000 0.443 274 E N 1.052 121.241 120.200 -0.019 0.000 2.085 274 E HA -0.196 4.156 4.350 0.003 0.000 0.194 274 E C 1.579 178.171 176.600 -0.013 0.000 0.994 274 E CA 1.120 57.511 56.400 -0.015 0.000 0.801 274 E CB 0.102 29.795 29.700 -0.012 0.000 0.743 274 E HN 0.244 nan 8.360 nan 0.000 0.453 275 L N -0.862 120.353 121.223 -0.013 0.000 2.585 275 L HA 0.232 4.574 4.340 0.003 0.000 0.226 275 L C 1.294 178.158 176.870 -0.011 0.000 1.113 275 L CA 0.289 55.123 54.840 -0.010 0.000 0.876 275 L CB 0.313 42.367 42.059 -0.010 0.000 1.072 275 L HN 0.336 nan 8.230 nan 0.000 0.468 276 G N 1.449 110.240 108.800 -0.015 0.000 2.246 276 G HA2 -0.255 3.707 3.960 0.003 0.000 0.273 276 G HA3 -0.255 3.707 3.960 0.003 0.000 0.273 276 G C 0.357 175.250 174.900 -0.013 0.000 1.055 276 G CA -0.334 44.756 45.100 -0.016 0.000 0.851 276 G HN 0.166 nan 8.290 nan 0.000 0.500 277 I N 0.647 121.208 120.570 -0.015 0.000 2.919 277 I HA -0.038 4.134 4.170 0.003 0.000 0.303 277 I C 1.340 177.447 176.117 -0.017 0.000 1.221 277 I CA 0.563 61.855 61.300 -0.014 0.000 1.444 277 I CB 0.400 38.389 38.000 -0.019 0.000 1.331 277 I HN 0.201 nan 8.210 nan 0.000 0.572 278 D N 4.364 124.759 120.400 -0.009 0.000 2.277 278 D HA 0.085 4.727 4.640 0.003 0.000 0.208 278 D C 0.945 177.223 176.300 -0.036 0.000 0.962 278 D CA 0.744 54.736 54.000 -0.013 0.000 0.865 278 D CB 0.658 41.464 40.800 0.010 0.000 0.939 278 D HN 0.774 nan 8.370 nan 0.000 0.510 279 G N -0.577 108.197 108.800 -0.043 0.000 2.349 279 G HA2 0.487 4.449 3.960 0.003 0.000 0.294 279 G HA3 0.487 4.449 3.960 0.003 0.000 0.294 279 G C -1.955 172.913 174.900 -0.053 0.000 1.380 279 G CA -0.809 44.252 45.100 -0.065 0.000 0.811 279 G HN 0.026 nan 8.290 nan 0.000 0.519 280 L N -0.012 121.179 121.223 -0.054 0.000 2.370 280 L HA 0.653 4.995 4.340 0.003 0.000 0.266 280 L C -0.458 176.393 176.870 -0.031 0.000 1.002 280 L CA -0.963 53.859 54.840 -0.030 0.000 0.818 280 L CB 2.417 44.468 42.059 -0.013 0.000 1.325 280 L HN 0.371 nan 8.230 nan 0.000 0.418 281 I N 2.780 123.348 120.570 -0.003 0.000 2.362 281 I HA 0.444 4.616 4.170 0.003 0.000 0.289 281 I C -0.920 175.217 176.117 0.035 0.000 0.994 281 I CA -0.757 60.555 61.300 0.019 0.000 1.158 281 I CB 1.930 39.962 38.000 0.053 0.000 1.315 281 I HN 0.175 nan 8.210 nan 0.000 0.451 282 V N 4.914 124.849 119.914 0.036 0.000 2.445 282 V HA 0.439 4.561 4.120 0.003 0.000 0.283 282 V C -0.068 176.052 176.094 0.042 0.000 1.014 282 V CA -0.394 61.928 62.300 0.037 0.000 0.852 282 V CB 1.552 33.394 31.823 0.032 0.000 1.021 282 V HN 0.925 nan 8.190 nan 0.000 0.435 283 T N 0.235 114.817 114.554 0.048 0.000 2.838 283 T HA 0.528 4.880 4.350 0.003 0.000 0.292 283 T C -0.253 174.484 174.700 0.061 0.000 1.113 283 T CA -0.746 61.384 62.100 0.050 0.000 1.008 283 T CB 2.260 71.153 68.868 0.042 0.000 1.259 283 T HN 0.326 nan 8.240 nan 0.000 0.520 284 N N 0.604 119.342 118.700 0.064 0.000 2.290 284 N HA 0.248 4.990 4.740 0.003 0.000 0.269 284 N C 0.405 175.949 175.510 0.057 0.000 1.295 284 N CA 0.315 53.408 53.050 0.072 0.000 0.932 284 N CB 0.752 39.285 38.487 0.076 0.000 1.128 284 N HN 0.966 nan 8.380 nan 0.000 0.532 285 T N -2.378 112.209 114.554 0.054 0.000 2.813 285 T HA 0.139 4.491 4.350 0.003 0.000 0.297 285 T C 0.483 175.200 174.700 0.028 0.000 1.036 285 T CA -0.437 61.686 62.100 0.038 0.000 1.044 285 T CB 0.683 69.572 68.868 0.035 0.000 0.993 285 T HN 0.374 nan 8.240 nan 0.000 0.535 286 T N 0.245 114.811 114.554 0.020 0.000 2.867 286 T HA 0.384 4.736 4.350 0.003 0.000 0.282 286 T C 1.202 175.908 174.700 0.009 0.000 1.000 286 T CA -0.409 61.700 62.100 0.015 0.000 1.042 286 T CB 0.808 69.683 68.868 0.012 0.000 0.973 286 T HN 0.821 nan 8.240 nan 0.000 0.465 287 V N 2.608 122.525 119.914 0.006 0.000 3.623 287 V HA 0.250 4.372 4.120 0.003 0.000 0.271 287 V C 1.137 177.229 176.094 -0.003 0.000 1.248 287 V CA 0.461 62.761 62.300 -0.000 0.000 1.156 287 V CB -1.233 30.589 31.823 -0.001 0.000 0.870 287 V HN 0.828 nan 8.190 nan 0.000 0.453 288 S N 1.463 117.162 115.700 -0.001 0.000 2.600 288 S HA 0.486 4.958 4.470 0.003 0.000 0.265 288 S C 0.182 174.778 174.600 -0.007 0.000 1.325 288 S CA -0.604 57.593 58.200 -0.004 0.000 1.002 288 S CB 0.926 64.125 63.200 -0.001 0.000 0.921 288 S HN 0.508 nan 8.310 nan 0.000 0.554 289 R N 1.878 122.371 120.500 -0.010 0.000 2.513 289 R HA 0.399 4.741 4.340 0.003 0.000 0.283 289 R C -2.914 173.378 176.300 -0.012 0.000 1.535 289 R CA -1.766 54.326 56.100 -0.014 0.000 1.315 289 R CB 0.316 30.604 30.300 -0.020 0.000 1.163 289 R HN 0.577 nan 8.270 nan 0.000 0.573 290 P HA -0.014 nan 4.420 nan 0.000 0.265 290 P C -0.200 177.094 177.300 -0.011 0.000 1.187 290 P CA 0.048 63.143 63.100 -0.009 0.000 0.766 290 P CB 0.585 32.280 31.700 -0.008 0.000 0.820 291 A N 2.461 125.274 122.820 -0.011 0.000 2.540 291 A HA 0.407 4.729 4.320 0.003 0.000 0.239 291 A C 1.519 179.096 177.584 -0.012 0.000 1.061 291 A CA 0.792 52.822 52.037 -0.011 0.000 0.758 291 A CB -1.032 17.962 19.000 -0.010 0.000 0.991 291 A HN 0.934 nan 8.150 nan 0.000 0.502 292 G N 0.871 109.663 108.800 -0.013 0.000 2.195 292 G HA2 -0.177 3.785 3.960 0.003 0.000 0.224 292 G HA3 -0.177 3.785 3.960 0.003 0.000 0.224 292 G C 0.184 175.074 174.900 -0.016 0.000 0.990 292 G CA 0.002 45.093 45.100 -0.014 0.000 0.639 292 G HN 0.852 nan 8.290 nan 0.000 0.514 293 L N 0.856 122.069 121.223 -0.017 0.000 2.540 293 L HA 0.168 4.510 4.340 0.003 0.000 0.276 293 L C 1.628 178.487 176.870 -0.018 0.000 1.212 293 L CA 0.140 54.968 54.840 -0.019 0.000 0.893 293 L CB 0.690 42.737 42.059 -0.019 0.000 1.138 293 L HN 0.128 nan 8.230 nan 0.000 0.491 294 Q N 2.292 122.081 119.800 -0.018 0.000 2.378 294 Q HA 0.151 4.493 4.340 0.003 0.000 0.229 294 Q C 0.915 176.908 176.000 -0.012 0.000 0.882 294 Q CA 0.223 56.017 55.803 -0.015 0.000 0.936 294 Q CB 0.502 29.232 28.738 -0.014 0.000 1.092 294 Q HN 0.810 nan 8.270 nan 0.000 0.535 295 G N 0.660 109.454 108.800 -0.010 0.000 2.353 295 G HA2 0.194 4.156 3.960 0.003 0.000 0.239 295 G HA3 0.194 4.156 3.960 0.003 0.000 0.239 295 G C 0.982 175.874 174.900 -0.012 0.000 1.295 295 G CA 0.471 45.570 45.100 -0.002 0.000 0.884 295 G HN 0.237 nan 8.290 nan 0.000 0.537 296 A N 2.220 125.034 122.820 -0.009 0.000 2.024 296 A HA -0.027 4.295 4.320 0.003 0.000 0.220 296 A C 2.049 179.607 177.584 -0.045 0.000 1.164 296 A CA 0.938 52.962 52.037 -0.021 0.000 0.643 296 A CB -0.153 18.840 19.000 -0.012 0.000 0.806 296 A HN 0.614 nan 8.150 nan 0.000 0.451 297 L N -0.203 120.993 121.223 -0.045 0.000 2.653 297 L HA 0.064 4.406 4.340 0.003 0.000 0.231 297 L C 2.225 179.022 176.870 -0.122 0.000 1.153 297 L CA 0.262 55.038 54.840 -0.106 0.000 0.933 297 L CB -0.295 41.721 42.059 -0.073 0.000 1.175 297 L HN 0.539 nan 8.230 nan 0.000 0.473 298 R N -0.730 119.726 120.500 -0.073 0.000 2.159 298 R HA -0.094 4.248 4.340 0.003 0.000 0.237 298 R C 1.292 177.544 176.300 -0.081 0.000 1.131 298 R CA 1.483 57.546 56.100 -0.061 0.000 0.982 298 R CB -0.478 29.798 30.300 -0.040 0.000 0.868 298 R HN 0.106 nan 8.270 nan 0.000 0.453 299 S N 0.586 116.222 115.700 -0.105 0.000 2.597 299 S HA 0.108 4.580 4.470 0.003 0.000 0.224 299 S C -0.425 174.082 174.600 -0.155 0.000 0.955 299 S CA -0.376 57.761 58.200 -0.106 0.000 0.933 299 S CB 0.184 63.334 63.200 -0.083 0.000 0.788 299 S HN 0.267 nan 8.310 nan 0.000 0.488 300 E N 2.594 122.648 120.200 -0.243 0.000 2.413 300 E HA 0.045 4.397 4.350 0.003 0.000 0.263 300 E C 0.112 176.602 176.600 -0.184 0.000 1.015 300 E CA 0.377 56.568 56.400 -0.348 0.000 0.916 300 E CB 0.379 29.638 29.700 -0.735 0.000 0.947 300 E HN 0.078 nan 8.360 nan 0.000 0.440 301 T N 1.713 116.186 114.554 -0.135 0.000 2.928 301 T HA 0.436 4.788 4.350 0.003 0.000 0.305 301 T C 0.438 175.131 174.700 -0.011 0.000 1.035 301 T CA 0.671 62.737 62.100 -0.057 0.000 1.145 301 T CB 0.586 69.433 68.868 -0.036 0.000 0.963 301 T HN 0.661 nan 8.240 nan 0.000 0.545 302 G N 1.419 110.218 108.800 -0.002 0.000 2.357 302 G HA2 0.413 4.375 3.960 0.003 0.000 0.289 302 G HA3 0.413 4.375 3.960 0.003 0.000 0.289 302 G C -0.424 174.485 174.900 0.014 0.000 1.302 302 G CA -0.529 44.583 45.100 0.020 0.000 0.936 302 G HN 0.863 nan 8.290 nan 0.000 0.513 303 G N -0.772 108.041 108.800 0.021 0.000 2.338 303 G HA2 0.660 4.622 3.960 0.003 0.000 0.298 303 G HA3 0.660 4.622 3.960 0.003 0.000 0.298 303 G C -0.410 174.502 174.900 0.021 0.000 1.140 303 G CA -0.174 44.937 45.100 0.019 0.000 0.860 303 G HN 1.236 nan 8.290 nan 0.000 0.470 304 L N 3.232 124.464 121.223 0.015 0.000 2.292 304 L HA 0.678 5.020 4.340 0.003 0.000 0.284 304 L C 0.568 177.444 176.870 0.012 0.000 1.065 304 L CA -0.147 54.700 54.840 0.013 0.000 0.806 304 L CB 1.368 43.431 42.059 0.007 0.000 1.175 304 L HN 0.609 nan 8.230 nan 0.000 0.431 305 S N 2.978 118.681 115.700 0.006 0.000 2.745 305 S HA 1.032 5.504 4.470 0.003 0.000 0.306 305 S C 0.086 174.694 174.600 0.013 0.000 1.137 305 S CA -0.192 58.009 58.200 0.003 0.000 0.900 305 S CB 1.233 64.413 63.200 -0.033 0.000 1.176 305 S HN 1.764 nan 8.310 nan 0.000 0.520 306 G N 1.182 109.994 108.800 0.020 0.000 2.615 306 G HA2 -0.212 3.750 3.960 0.003 0.000 0.218 306 G HA3 -0.212 3.750 3.960 0.003 0.000 0.218 306 G C 0.348 175.252 174.900 0.006 0.000 1.339 306 G CA 0.220 45.336 45.100 0.027 0.000 0.884 306 G HN 0.909 nan 8.290 nan 0.000 0.559 307 K N 0.844 121.230 120.400 -0.023 0.000 2.074 307 K HA -0.099 4.223 4.320 0.003 0.000 0.209 307 K C -0.191 176.401 176.600 -0.014 0.000 1.048 307 K CA 2.217 58.493 56.287 -0.019 0.000 0.926 307 K CB -0.785 31.691 32.500 -0.040 0.000 0.713 307 K HN 0.317 nan 8.250 nan 0.000 0.444 308 P HA -0.121 nan 4.420 nan 0.000 0.225 308 P C 0.936 178.235 177.300 -0.002 0.000 1.148 308 P CA 0.703 63.796 63.100 -0.012 0.000 0.779 308 P CB 0.112 31.803 31.700 -0.014 0.000 0.780 309 L N -0.708 120.518 121.223 0.004 0.000 2.341 309 L HA 0.129 4.471 4.340 0.003 0.000 0.214 309 L C 2.383 179.261 176.870 0.013 0.000 1.115 309 L CA 1.156 56.003 54.840 0.011 0.000 0.820 309 L CB -0.739 41.330 42.059 0.017 0.000 0.944 309 L HN -0.258 nan 8.230 nan 0.000 0.452 310 R N -0.152 120.355 120.500 0.012 0.000 2.115 310 R HA -0.230 4.112 4.340 0.003 0.000 0.239 310 R C 1.606 177.913 176.300 0.011 0.000 1.133 310 R CA 2.507 58.616 56.100 0.015 0.000 0.935 310 R CB -0.350 29.958 30.300 0.013 0.000 0.853 310 R HN 0.369 nan 8.270 nan 0.000 0.433 311 D N 0.144 120.547 120.400 0.006 0.000 2.194 311 D HA -0.103 4.539 4.640 0.003 0.000 0.204 311 D C 1.746 178.050 176.300 0.006 0.000 0.964 311 D CA 0.478 54.480 54.000 0.004 0.000 0.846 311 D CB -0.185 40.615 40.800 -0.001 0.000 0.962 311 D HN 0.148 nan 8.370 nan 0.000 0.490 312 L N 0.636 121.864 121.223 0.008 0.000 2.043 312 L HA -0.183 4.159 4.340 0.003 0.000 0.212 312 L C 2.051 178.931 176.870 0.016 0.000 1.075 312 L CA 1.652 56.499 54.840 0.011 0.000 0.752 312 L CB -0.650 41.416 42.059 0.011 0.000 0.891 312 L HN -0.123 nan 8.230 nan 0.000 0.432 313 S N -1.314 114.397 115.700 0.019 0.000 2.355 313 S HA -0.175 4.297 4.470 0.003 0.000 0.222 313 S C 1.787 176.400 174.600 0.022 0.000 1.031 313 S CA 1.657 59.871 58.200 0.024 0.000 0.993 313 S CB -0.511 62.706 63.200 0.028 0.000 0.859 313 S HN 0.601 nan 8.310 nan 0.000 0.453 314 T N 2.526 117.090 114.554 0.015 0.000 2.665 314 T HA -0.142 4.210 4.350 0.003 0.000 0.268 314 T C 1.944 176.653 174.700 0.015 0.000 1.035 314 T CA 1.195 63.300 62.100 0.010 0.000 1.151 314 T CB -0.361 68.507 68.868 0.000 0.000 0.862 314 T HN 0.307 nan 8.240 nan 0.000 0.438 315 Q N 0.556 120.365 119.800 0.014 0.000 2.124 315 Q HA -0.074 4.268 4.340 0.003 0.000 0.202 315 Q C 2.597 178.618 176.000 0.035 0.000 0.977 315 Q CA 1.420 57.235 55.803 0.019 0.000 0.850 315 Q CB -0.866 27.880 28.738 0.012 0.000 0.901 315 Q HN 0.546 nan 8.270 nan 0.000 0.429 316 T N 1.518 116.093 114.554 0.034 0.000 2.777 316 T HA -0.059 4.293 4.350 0.003 0.000 0.266 316 T C 2.078 176.811 174.700 0.055 0.000 1.040 316 T CA 0.831 62.955 62.100 0.041 0.000 1.141 316 T CB -0.206 68.682 68.868 0.034 0.000 0.868 316 T HN 0.177 nan 8.240 nan 0.000 0.444 317 I N 0.793 121.394 120.570 0.052 0.000 2.163 317 I HA -0.226 3.946 4.170 0.003 0.000 0.243 317 I C 2.846 179.032 176.117 0.115 0.000 1.085 317 I CA 1.409 62.747 61.300 0.064 0.000 1.347 317 I CB -0.350 37.670 38.000 0.033 0.000 1.044 317 I HN 0.119 nan 8.210 nan 0.000 0.408 318 R N 0.801 121.371 120.500 0.116 0.000 2.083 318 R HA -0.255 4.087 4.340 0.003 0.000 0.237 318 R C 2.291 178.750 176.300 0.265 0.000 1.137 318 R CA 2.130 58.355 56.100 0.208 0.000 0.951 318 R CB -0.210 30.139 30.300 0.081 0.000 0.851 318 R HN 0.386 nan 8.270 nan 0.000 0.434 319 E N -0.383 119.908 120.200 0.151 0.000 2.051 319 E HA -0.199 4.153 4.350 0.003 0.000 0.192 319 E C 1.918 178.586 176.600 0.112 0.000 0.991 319 E CA 1.355 57.828 56.400 0.123 0.000 0.799 319 E CB 0.086 29.829 29.700 0.072 0.000 0.748 319 E HN 0.211 nan 8.360 nan 0.000 0.449 320 M N -0.275 119.384 119.600 0.098 0.000 2.159 320 M HA -0.139 4.343 4.480 0.003 0.000 0.263 320 M C 2.115 178.451 176.300 0.061 0.000 1.063 320 M CA 1.329 56.668 55.300 0.064 0.000 1.110 320 M CB -1.167 31.464 32.600 0.052 0.000 1.374 320 M HN 0.260 nan 8.290 nan 0.000 0.411 321 Y N 1.085 121.359 120.300 -0.043 0.000 2.145 321 Y HA -0.181 4.372 4.550 0.004 0.000 0.286 321 Y C 2.382 178.182 175.900 -0.166 0.000 1.145 321 Y CA 2.146 60.163 58.100 -0.138 0.000 1.148 321 Y CB -0.327 37.996 38.460 -0.229 0.000 0.981 321 Y HN 0.206 nan 8.280 nan 0.000 0.507 322 A N 0.161 123.013 122.820 0.053 0.000 1.877 322 A HA -0.165 4.157 4.320 0.003 0.000 0.216 322 A C 2.246 179.805 177.584 -0.041 0.000 1.186 322 A CA 1.853 53.906 52.037 0.027 0.000 0.620 322 A CB -1.182 17.936 19.000 0.195 0.000 0.822 322 A HN 0.542 nan 8.150 nan 0.000 0.443 323 L N -0.048 121.167 121.223 -0.015 0.000 2.201 323 L HA -0.110 4.232 4.340 0.003 0.000 0.212 323 L C 2.324 179.152 176.870 -0.069 0.000 1.105 323 L CA 1.599 56.422 54.840 -0.027 0.000 0.775 323 L CB -0.435 41.620 42.059 -0.006 0.000 0.913 323 L HN 0.648 nan 8.230 nan 0.000 0.440 324 T N -5.252 109.231 114.554 -0.119 0.000 3.105 324 T HA 0.155 4.507 4.350 0.003 0.000 0.253 324 T C 0.661 175.223 174.700 -0.229 0.000 1.047 324 T CA -0.309 61.702 62.100 -0.149 0.000 0.944 324 T CB 0.417 69.202 68.868 -0.139 0.000 1.016 324 T HN 0.158 nan 8.240 nan 0.000 0.544 325 Q N 0.308 119.947 119.800 -0.268 0.000 2.494 325 Q HA -0.139 4.203 4.340 0.003 0.000 0.266 325 Q C 1.272 176.987 176.000 -0.476 0.000 1.053 325 Q CA 1.137 56.763 55.803 -0.295 0.000 1.029 325 Q CB -2.267 26.369 28.738 -0.169 0.000 1.423 325 Q HN 1.121 nan 8.270 nan 0.000 0.516 326 G N -1.024 107.231 108.800 -0.909 0.000 2.168 326 G HA2 -0.421 3.541 3.960 0.003 0.000 0.263 326 G HA3 -0.421 3.541 3.960 0.003 0.000 0.263 326 G C 0.687 175.308 174.900 -0.465 0.000 0.977 326 G CA 0.680 45.062 45.100 -1.196 0.000 0.659 326 G HN 0.458 nan 8.290 nan 0.000 0.533 327 R N -1.004 119.304 120.500 -0.320 0.000 2.334 327 R HA 0.352 4.694 4.340 0.003 0.000 0.216 327 R C 0.241 176.466 176.300 -0.125 0.000 0.905 327 R CA 0.407 56.404 56.100 -0.170 0.000 1.064 327 R CB 0.891 31.111 30.300 -0.134 0.000 1.046 327 R HN 0.303 nan 8.270 nan 0.000 0.508 328 V N 2.987 122.818 119.914 -0.138 0.000 2.376 328 V HA 0.267 4.389 4.120 0.003 0.000 0.287 328 V C -2.329 173.727 176.094 -0.062 0.000 1.015 328 V CA -2.391 59.857 62.300 -0.088 0.000 0.834 328 V CB 1.670 33.445 31.823 -0.080 0.000 1.001 328 V HN -0.045 nan 8.190 nan 0.000 0.428 329 P HA 0.177 nan 4.420 nan 0.000 0.264 329 P C -0.621 176.640 177.300 -0.066 0.000 1.183 329 P CA 0.458 63.518 63.100 -0.065 0.000 0.763 329 P CB 0.444 32.081 31.700 -0.105 0.000 0.807 330 I N 3.797 124.338 120.570 -0.048 0.000 2.433 330 I HA 0.347 4.519 4.170 0.003 0.000 0.292 330 I C 0.130 176.196 176.117 -0.084 0.000 1.001 330 I CA -0.701 60.574 61.300 -0.041 0.000 1.119 330 I CB 1.504 39.518 38.000 0.023 0.000 1.289 330 I HN 0.118 nan 8.210 nan 0.000 0.438 331 I N 5.359 125.880 120.570 -0.083 0.000 2.304 331 I HA 0.337 4.509 4.170 0.003 0.000 0.291 331 I C 0.728 176.853 176.117 0.013 0.000 1.018 331 I CA -0.319 60.953 61.300 -0.048 0.000 1.260 331 I CB 1.107 39.085 38.000 -0.038 0.000 1.390 331 I HN 0.624 nan 8.210 nan 0.000 0.475 332 G N 6.069 114.882 108.800 0.022 0.000 2.338 332 G HA2 0.583 4.545 3.960 0.003 0.000 0.298 332 G HA3 0.583 4.545 3.960 0.003 0.000 0.298 332 G C -0.612 174.320 174.900 0.054 0.000 1.140 332 G CA -0.208 44.910 45.100 0.029 0.000 0.860 332 G HN 0.410 nan 8.290 nan 0.000 0.470 333 V N 0.492 120.438 119.914 0.053 0.000 2.932 333 V HA 0.950 5.072 4.120 0.003 0.000 0.307 333 V C 0.215 176.343 176.094 0.056 0.000 1.147 333 V CA -0.216 62.122 62.300 0.064 0.000 0.951 333 V CB 1.449 33.317 31.823 0.075 0.000 1.031 333 V HN 1.787 nan 8.190 nan 0.000 0.426 334 G N 1.393 110.227 108.800 0.057 0.000 2.897 334 G HA2 0.535 4.497 3.960 0.003 0.000 0.392 334 G HA3 0.535 4.497 3.960 0.003 0.000 0.392 334 G C 0.493 175.420 174.900 0.044 0.000 1.263 334 G CA -0.015 45.114 45.100 0.049 0.000 1.185 334 G HN 2.272 nan 8.290 nan 0.000 0.573 335 G N -0.583 108.246 108.800 0.048 0.000 2.160 335 G HA2 0.006 3.968 3.960 0.003 0.000 0.251 335 G HA3 0.006 3.968 3.960 0.003 0.000 0.251 335 G C 0.550 175.485 174.900 0.058 0.000 1.008 335 G CA 0.621 45.749 45.100 0.046 0.000 0.724 335 G HN 1.810 nan 8.290 nan 0.000 0.514 336 V N 1.000 120.956 119.914 0.070 0.000 2.427 336 V HA 0.487 4.609 4.120 0.003 0.000 0.268 336 V C 1.028 177.183 176.094 0.101 0.000 1.046 336 V CA 0.976 63.318 62.300 0.070 0.000 0.970 336 V CB 1.432 33.294 31.823 0.066 0.000 1.001 336 V HN 0.363 nan 8.190 nan 0.000 0.476 337 S N 2.213 117.973 115.700 0.099 0.000 2.733 337 S HA 0.224 4.696 4.470 0.003 0.000 0.247 337 S C 0.353 174.986 174.600 0.055 0.000 1.043 337 S CA 0.091 58.380 58.200 0.149 0.000 1.066 337 S CB 0.592 63.945 63.200 0.256 0.000 1.045 337 S HN 0.862 nan 8.310 nan 0.000 0.586 338 S N -0.503 115.206 115.700 0.015 0.000 2.625 338 S HA 0.682 5.154 4.470 0.003 0.000 0.271 338 S C 1.035 175.618 174.600 -0.029 0.000 1.161 338 S CA -0.173 58.008 58.200 -0.031 0.000 0.820 338 S CB 0.833 64.007 63.200 -0.044 0.000 1.137 338 S HN 0.083 nan 8.310 nan 0.000 0.470 339 G N 0.410 109.182 108.800 -0.046 0.000 2.440 339 G HA2 -0.222 3.740 3.960 0.003 0.000 0.218 339 G HA3 -0.222 3.740 3.960 0.003 0.000 0.218 339 G C 1.154 176.041 174.900 -0.022 0.000 1.154 339 G CA 1.224 46.300 45.100 -0.039 0.000 0.767 339 G HN 0.859 nan 8.290 nan 0.000 0.552 340 Q N 0.172 119.960 119.800 -0.019 0.000 2.050 340 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 340 Q C 2.022 178.016 176.000 -0.010 0.000 0.980 340 Q CA 1.760 57.556 55.803 -0.011 0.000 0.840 340 Q CB -0.161 28.570 28.738 -0.012 0.000 0.898 340 Q HN 0.368 nan 8.270 nan 0.000 0.424 341 D N 0.489 120.884 120.400 -0.007 0.000 2.116 341 D HA -0.192 4.450 4.640 0.003 0.000 0.193 341 D C 1.776 178.076 176.300 -0.002 0.000 0.998 341 D CA 1.566 55.567 54.000 0.001 0.000 0.836 341 D CB -0.458 40.352 40.800 0.015 0.000 0.951 341 D HN 0.435 nan 8.370 nan 0.000 0.449 342 A N 0.825 123.643 122.820 -0.003 0.000 1.865 342 A HA -0.168 4.154 4.320 0.003 0.000 0.217 342 A C 2.198 179.765 177.584 -0.028 0.000 1.191 342 A CA 1.308 53.342 52.037 -0.006 0.000 0.623 342 A CB -0.905 18.092 19.000 -0.005 0.000 0.826 342 A HN 0.241 nan 8.150 nan 0.000 0.444 343 L N 0.118 121.320 121.223 -0.034 0.000 2.083 343 L HA -0.146 4.196 4.340 0.003 0.000 0.209 343 L C 2.188 179.022 176.870 -0.060 0.000 1.083 343 L CA 2.248 57.053 54.840 -0.058 0.000 0.752 343 L CB -0.659 41.377 42.059 -0.037 0.000 0.899 343 L HN 0.536 nan 8.230 nan 0.000 0.433 344 E N -0.679 119.499 120.200 -0.035 0.000 2.077 344 E HA -0.255 4.097 4.350 0.003 0.000 0.193 344 E C 2.138 178.710 176.600 -0.047 0.000 0.989 344 E CA 1.394 57.773 56.400 -0.034 0.000 0.800 344 E CB -0.061 29.627 29.700 -0.020 0.000 0.746 344 E HN 0.502 nan 8.360 nan 0.000 0.452 345 K N 0.377 120.753 120.400 -0.040 0.000 2.057 345 K HA -0.091 4.231 4.320 0.003 0.000 0.206 345 K C 2.155 178.708 176.600 -0.079 0.000 1.050 345 K CA 0.850 57.112 56.287 -0.042 0.000 0.935 345 K CB -0.060 32.429 32.500 -0.018 0.000 0.715 345 K HN 0.087 nan 8.250 nan 0.000 0.439 346 I N 0.897 121.410 120.570 -0.095 0.000 2.127 346 I HA -0.315 3.857 4.170 0.003 0.000 0.241 346 I C 2.411 178.411 176.117 -0.195 0.000 1.075 346 I CA 1.366 62.579 61.300 -0.146 0.000 1.334 346 I CB -0.238 37.669 38.000 -0.155 0.000 1.040 346 I HN 0.119 nan 8.210 nan 0.000 0.405 347 R N 0.603 120.996 120.500 -0.178 0.000 2.117 347 R HA -0.182 4.160 4.340 0.003 0.000 0.243 347 R C 2.292 178.512 176.300 -0.133 0.000 1.143 347 R CA 1.563 57.570 56.100 -0.155 0.000 0.968 347 R CB -0.493 29.755 30.300 -0.086 0.000 0.863 347 R HN 0.412 nan 8.270 nan 0.000 0.444 348 A N -0.522 122.227 122.820 -0.118 0.000 2.119 348 A HA 0.071 4.393 4.320 0.003 0.000 0.217 348 A C 1.501 178.992 177.584 -0.154 0.000 1.153 348 A CA 1.444 53.441 52.037 -0.066 0.000 0.692 348 A CB 0.085 19.065 19.000 -0.034 0.000 0.799 348 A HN 0.514 nan 8.150 nan 0.000 0.458 349 G N -3.081 105.481 108.800 -0.398 0.000 2.559 349 G HA2 0.289 4.251 3.960 0.003 0.000 0.202 349 G HA3 0.289 4.251 3.960 0.003 0.000 0.202 349 G C 0.232 174.971 174.900 -0.268 0.000 0.992 349 G CA -0.002 44.612 45.100 -0.809 0.000 0.764 349 G HN 1.270 nan 8.290 nan 0.000 0.525 350 A N 0.657 123.380 122.820 -0.160 0.000 2.409 350 A HA 0.744 5.066 4.320 0.003 0.000 0.262 350 A C 1.359 178.876 177.584 -0.112 0.000 1.113 350 A CA 0.981 52.963 52.037 -0.092 0.000 0.790 350 A CB 0.777 19.741 19.000 -0.061 0.000 1.046 350 A HN 0.668 nan 8.150 nan 0.000 0.496 351 S N 1.209 116.839 115.700 -0.117 0.000 2.458 351 S HA 0.230 4.702 4.470 0.003 0.000 0.223 351 S C 0.417 174.897 174.600 -0.201 0.000 1.019 351 S CA 0.598 58.705 58.200 -0.155 0.000 0.937 351 S CB -0.330 62.763 63.200 -0.178 0.000 0.788 351 S HN 0.597 nan 8.310 nan 0.000 0.511 352 L N 0.618 121.726 121.223 -0.193 0.000 2.415 352 L HA 0.691 5.033 4.340 0.003 0.000 0.256 352 L C -0.905 175.984 176.870 0.031 0.000 1.010 352 L CA -1.073 53.685 54.840 -0.136 0.000 0.826 352 L CB 2.153 43.963 42.059 -0.415 0.000 1.405 352 L HN -0.043 nan 8.230 nan 0.000 0.410 353 V N -1.170 118.843 119.914 0.166 0.000 3.074 353 V HA 0.723 4.845 4.120 0.003 0.000 0.314 353 V C -1.104 175.113 176.094 0.206 0.000 1.117 353 V CA -0.499 61.892 62.300 0.152 0.000 1.014 353 V CB 2.066 33.940 31.823 0.084 0.000 1.057 353 V HN 0.883 nan 8.190 nan 0.000 0.438 354 Q N 1.589 121.457 119.800 0.114 0.000 2.456 354 Q HA 0.831 5.173 4.340 0.003 0.000 0.283 354 Q C -1.553 174.479 176.000 0.054 0.000 1.084 354 Q CA -0.863 54.953 55.803 0.022 0.000 0.801 354 Q CB 2.798 31.527 28.738 -0.015 0.000 1.434 354 Q HN 0.913 nan 8.270 nan 0.000 0.419 355 L N -2.297 118.956 121.223 0.050 0.000 2.393 355 L HA 0.585 4.927 4.340 0.003 0.000 0.260 355 L C -0.877 176.064 176.870 0.118 0.000 1.002 355 L CA -0.457 54.448 54.840 0.110 0.000 0.818 355 L CB 1.353 43.507 42.059 0.158 0.000 1.369 355 L HN 0.871 nan 8.230 nan 0.000 0.412 356 Y N -0.060 120.228 120.300 -0.021 0.000 3.199 356 Y HA 0.006 4.558 4.550 0.003 0.000 0.211 356 Y C 1.635 177.513 175.900 -0.037 0.000 0.959 356 Y CA 0.472 58.533 58.100 -0.065 0.000 1.528 356 Y CB 0.827 39.254 38.460 -0.055 0.000 1.487 356 Y HN 0.681 nan 8.280 nan 0.000 0.403 357 T N 1.921 116.475 114.554 -0.001 0.000 2.737 357 T HA -0.251 4.101 4.350 0.003 0.000 0.269 357 T C 1.822 176.561 174.700 0.065 0.000 1.040 357 T CA 1.595 63.636 62.100 -0.099 0.000 1.142 357 T CB -0.635 68.212 68.868 -0.035 0.000 0.861 357 T HN 0.513 nan 8.240 nan 0.000 0.456 358 A N 1.204 124.104 122.820 0.134 0.000 1.940 358 A HA -0.061 4.261 4.320 0.003 0.000 0.219 358 A C 2.234 179.875 177.584 0.095 0.000 1.176 358 A CA 1.449 53.588 52.037 0.169 0.000 0.631 358 A CB -0.813 18.354 19.000 0.278 0.000 0.814 358 A HN 0.446 nan 8.150 nan 0.000 0.446 359 L N 0.448 121.731 121.223 0.099 0.000 2.131 359 L HA -0.131 4.211 4.340 0.003 0.000 0.210 359 L C 2.654 179.497 176.870 -0.044 0.000 1.092 359 L CA 2.762 57.631 54.840 0.049 0.000 0.759 359 L CB -0.756 41.317 42.059 0.023 0.000 0.903 359 L HN 0.570 nan 8.230 nan 0.000 0.435 360 T N -3.989 110.483 114.554 -0.137 0.000 2.995 360 T HA -0.082 4.270 4.350 0.003 0.000 0.269 360 T C 1.542 175.889 174.700 -0.590 0.000 1.091 360 T CA 1.103 63.008 62.100 -0.326 0.000 1.128 360 T CB -0.604 67.993 68.868 -0.450 0.000 0.891 360 T HN 0.324 nan 8.240 nan 0.000 0.492 361 F N -0.684 118.986 119.950 -0.468 0.000 2.383 361 F HA 0.372 4.901 4.527 0.003 0.000 0.287 361 F C 1.752 177.123 175.800 -0.715 0.000 1.069 361 F CA -0.097 57.393 58.000 -0.849 0.000 1.402 361 F CB -0.004 38.096 39.000 -1.499 0.000 1.116 361 F HN 0.174 nan 8.300 nan 0.000 0.549 362 W N 0.143 121.550 121.300 0.179 0.000 3.013 362 W HA 0.471 5.136 4.660 0.007 0.000 0.280 362 W C 1.254 177.818 176.519 0.075 0.000 1.249 362 W CA 0.315 57.726 57.345 0.110 0.000 1.577 362 W CB -0.281 29.221 29.460 0.070 0.000 1.057 362 W HN 0.130 nan 8.180 nan 0.000 0.613 363 G N 1.246 110.152 108.800 0.177 0.000 2.796 363 G HA2 -0.288 3.674 3.960 0.003 0.000 0.226 363 G HA3 -0.288 3.674 3.960 0.003 0.000 0.226 363 G C -1.699 173.161 174.900 -0.066 0.000 1.381 363 G CA -0.412 44.739 45.100 0.085 0.000 0.867 363 G HN -0.066 nan 8.290 nan 0.000 0.552 364 P HA -0.044 nan 4.420 nan 0.000 0.217 364 P C -1.149 175.991 177.300 -0.267 0.000 1.148 364 P CA 2.383 65.344 63.100 -0.231 0.000 0.834 364 P CB -0.470 31.106 31.700 -0.208 0.000 0.783 365 P HA -0.112 nan 4.420 nan 0.000 0.221 365 P C 1.660 178.884 177.300 -0.127 0.000 1.145 365 P CA 0.766 63.745 63.100 -0.201 0.000 0.795 365 P CB -0.400 31.210 31.700 -0.150 0.000 0.775 366 V N -0.413 119.461 119.914 -0.068 0.000 2.469 366 V HA -0.215 3.907 4.120 0.003 0.000 0.251 366 V C 2.095 178.113 176.094 -0.127 0.000 1.064 366 V CA 1.758 64.044 62.300 -0.023 0.000 1.066 366 V CB -0.730 31.187 31.823 0.158 0.000 0.667 366 V HN -0.053 nan 8.190 nan 0.000 0.461 367 V N 0.543 120.313 119.914 -0.239 0.000 2.261 367 V HA -0.134 3.988 4.120 0.003 0.000 0.246 367 V C 2.701 178.593 176.094 -0.337 0.000 1.047 367 V CA 2.163 64.234 62.300 -0.381 0.000 1.015 367 V CB -1.571 29.824 31.823 -0.713 0.000 0.642 367 V HN 0.599 nan 8.190 nan 0.000 0.446 368 G N -0.562 108.062 108.800 -0.292 0.000 2.422 368 G HA2 -0.274 3.688 3.960 0.003 0.000 0.218 368 G HA3 -0.274 3.688 3.960 0.003 0.000 0.218 368 G C 1.641 176.311 174.900 -0.383 0.000 1.146 368 G CA 0.984 45.877 45.100 -0.344 0.000 0.769 368 G HN 0.478 nan 8.290 nan 0.000 0.547 369 K N 0.209 120.471 120.400 -0.230 0.000 2.009 369 K HA -0.083 4.239 4.320 0.003 0.000 0.210 369 K C 2.576 179.056 176.600 -0.201 0.000 1.049 369 K CA 1.531 57.709 56.287 -0.182 0.000 0.929 369 K CB -0.377 32.041 32.500 -0.136 0.000 0.714 369 K HN 0.173 nan 8.250 nan 0.000 0.440 370 V N 1.963 121.765 119.914 -0.188 0.000 2.252 370 V HA -0.295 3.827 4.120 0.003 0.000 0.249 370 V C 2.308 178.279 176.094 -0.205 0.000 1.056 370 V CA 2.081 64.291 62.300 -0.150 0.000 1.022 370 V CB -0.442 31.324 31.823 -0.095 0.000 0.641 370 V HN 0.393 nan 8.190 nan 0.000 0.445 371 K N -0.313 119.874 120.400 -0.354 0.000 2.026 371 K HA -0.215 4.107 4.320 0.003 0.000 0.208 371 K C 2.396 178.700 176.600 -0.493 0.000 1.048 371 K CA 1.714 57.715 56.287 -0.476 0.000 0.929 371 K CB -0.318 31.708 32.500 -0.789 0.000 0.713 371 K HN 0.333 nan 8.250 nan 0.000 0.439 372 R N 1.747 121.861 120.500 -0.644 0.000 2.083 372 R HA -0.184 4.158 4.340 0.003 0.000 0.237 372 R C 1.840 178.113 176.300 -0.043 0.000 1.137 372 R CA 1.821 57.816 56.100 -0.175 0.000 0.951 372 R CB -0.016 30.248 30.300 -0.061 0.000 0.851 372 R HN 0.247 nan 8.270 nan 0.000 0.434 373 E N 0.269 120.415 120.200 -0.089 0.000 2.072 373 E HA -0.197 4.155 4.350 0.003 0.000 0.191 373 E C 1.960 178.548 176.600 -0.019 0.000 0.985 373 E CA 1.107 57.482 56.400 -0.043 0.000 0.801 373 E CB -0.118 29.546 29.700 -0.060 0.000 0.750 373 E HN 0.219 nan 8.360 nan 0.000 0.452 374 L N 1.607 122.807 121.223 -0.038 0.000 2.017 374 L HA -0.182 4.160 4.340 0.003 0.000 0.208 374 L C 2.126 179.014 176.870 0.030 0.000 1.073 374 L CA 1.905 56.739 54.840 -0.010 0.000 0.745 374 L CB -0.383 41.661 42.059 -0.026 0.000 0.894 374 L HN 0.051 nan 8.230 nan 0.000 0.432 375 E N -0.588 119.644 120.200 0.053 0.000 2.058 375 E HA -0.274 4.078 4.350 0.003 0.000 0.194 375 E C 2.115 178.769 176.600 0.091 0.000 0.997 375 E CA 1.386 57.848 56.400 0.103 0.000 0.801 375 E CB -0.238 29.573 29.700 0.185 0.000 0.746 375 E HN 0.655 nan 8.360 nan 0.000 0.450 376 A N 0.745 123.610 122.820 0.075 0.000 1.902 376 A HA -0.175 4.147 4.320 0.003 0.000 0.217 376 A C 2.185 179.805 177.584 0.061 0.000 1.181 376 A CA 1.207 53.281 52.037 0.062 0.000 0.623 376 A CB -0.665 18.363 19.000 0.046 0.000 0.818 376 A HN 0.272 nan 8.150 nan 0.000 0.443 377 L N -0.730 120.529 121.223 0.059 0.000 2.046 377 L HA -0.175 4.167 4.340 0.003 0.000 0.208 377 L C 2.570 179.520 176.870 0.133 0.000 1.077 377 L CA 0.963 55.848 54.840 0.075 0.000 0.747 377 L CB -0.556 41.537 42.059 0.057 0.000 0.896 377 L HN 0.377 nan 8.230 nan 0.000 0.432 378 L N -0.278 121.032 121.223 0.144 0.000 2.012 378 L HA -0.274 4.068 4.340 0.003 0.000 0.210 378 L C 2.676 179.670 176.870 0.206 0.000 1.073 378 L CA 1.589 56.572 54.840 0.238 0.000 0.748 378 L CB -0.506 41.650 42.059 0.162 0.000 0.891 378 L HN 0.217 nan 8.230 nan 0.000 0.431 379 K N -0.252 120.219 120.400 0.119 0.000 2.026 379 K HA -0.238 4.084 4.320 0.003 0.000 0.208 379 K C 2.081 178.706 176.600 0.042 0.000 1.048 379 K CA 1.591 57.922 56.287 0.073 0.000 0.929 379 K CB -0.181 32.353 32.500 0.057 0.000 0.713 379 K HN 0.286 nan 8.250 nan 0.000 0.439 380 E N 1.197 121.425 120.200 0.046 0.000 2.118 380 E HA -0.226 4.126 4.350 0.003 0.000 0.195 380 E C 1.400 177.996 176.600 -0.006 0.000 0.992 380 E CA 1.264 57.676 56.400 0.021 0.000 0.804 380 E CB 0.193 29.910 29.700 0.029 0.000 0.741 380 E HN 0.315 nan 8.360 nan 0.000 0.458 381 Q N -1.190 118.616 119.800 0.009 0.000 2.320 381 Q HA 0.144 4.486 4.340 0.003 0.000 0.201 381 Q C 0.667 176.441 176.000 -0.376 0.000 0.910 381 Q CA 0.340 56.081 55.803 -0.104 0.000 0.946 381 Q CB 1.065 29.839 28.738 0.060 0.000 1.062 381 Q HN 0.445 nan 8.270 nan 0.000 0.503 382 G N 0.950 109.616 108.800 -0.224 0.000 2.147 382 G HA2 -0.279 3.683 3.960 0.003 0.000 0.244 382 G HA3 -0.279 3.683 3.960 0.003 0.000 0.244 382 G C -0.234 174.495 174.900 -0.285 0.000 1.005 382 G CA -0.257 44.698 45.100 -0.242 0.000 0.713 382 G HN 0.311 nan 8.290 nan 0.000 0.515 383 F N 0.352 120.307 119.950 0.010 0.000 2.410 383 F HA 0.502 5.030 4.527 0.002 0.000 0.348 383 F C 1.817 177.627 175.800 0.016 0.000 1.106 383 F CA 0.213 58.220 58.000 0.012 0.000 1.163 383 F CB 1.450 40.457 39.000 0.011 0.000 1.129 383 F HN -0.006 nan 8.300 nan 0.000 0.516 384 G N 1.826 110.746 108.800 0.199 0.000 2.443 384 G HA2 0.332 4.294 3.960 0.003 0.000 0.219 384 G HA3 0.332 4.294 3.960 0.003 0.000 0.219 384 G C 0.538 175.509 174.900 0.118 0.000 1.131 384 G CA 0.738 45.911 45.100 0.122 0.000 0.775 384 G HN 1.004 nan 8.290 nan 0.000 0.547 385 G N -2.152 106.730 108.800 0.136 0.000 2.430 385 G HA2 0.318 4.280 3.960 0.003 0.000 0.300 385 G HA3 0.318 4.280 3.960 0.003 0.000 0.300 385 G C 0.491 175.411 174.900 0.034 0.000 1.330 385 G CA 0.149 45.301 45.100 0.087 0.000 0.813 385 G HN 0.139 nan 8.290 nan 0.000 0.487 386 V N 0.441 120.356 119.914 0.002 0.000 2.278 386 V HA -0.222 3.900 4.120 0.003 0.000 0.251 386 V C 3.164 179.203 176.094 -0.091 0.000 1.062 386 V CA 3.166 65.428 62.300 -0.063 0.000 1.038 386 V CB -1.052 30.754 31.823 -0.028 0.000 0.646 386 V HN 0.878 nan 8.190 nan 0.000 0.447 387 T N -0.570 113.964 114.554 -0.033 0.000 2.699 387 T HA -0.226 4.126 4.350 0.003 0.000 0.268 387 T C 1.612 176.296 174.700 -0.027 0.000 1.036 387 T CA 1.724 63.808 62.100 -0.026 0.000 1.147 387 T CB -0.435 68.438 68.868 0.008 0.000 0.862 387 T HN 0.548 nan 8.240 nan 0.000 0.446 388 D N 1.308 121.712 120.400 0.007 0.000 2.178 388 D HA -0.003 4.639 4.640 0.003 0.000 0.201 388 D C 2.230 178.514 176.300 -0.026 0.000 0.980 388 D CA 1.115 55.166 54.000 0.085 0.000 0.842 388 D CB -0.196 40.750 40.800 0.243 0.000 0.948 388 D HN 0.467 nan 8.370 nan 0.000 0.472 389 A N 0.635 123.219 122.820 -0.395 0.000 2.123 389 A HA 0.057 4.379 4.320 0.003 0.000 0.214 389 A C 1.309 178.647 177.584 -0.410 0.000 1.152 389 A CA -0.165 51.336 52.037 -0.893 0.000 0.728 389 A CB -0.280 17.977 19.000 -1.238 0.000 0.814 389 A HN 0.129 nan 8.150 nan 0.000 0.464 390 I N 0.730 121.158 120.570 -0.236 0.000 2.752 390 I HA 0.185 4.357 4.170 0.003 0.000 0.286 390 I C 1.549 177.556 176.117 -0.183 0.000 1.180 390 I CA 1.198 62.386 61.300 -0.186 0.000 1.404 390 I CB -0.195 37.743 38.000 -0.104 0.000 1.389 390 I HN 0.444 nan 8.210 nan 0.000 0.549 391 G N 4.501 113.099 108.800 -0.337 0.000 2.162 391 G HA2 -0.355 3.607 3.960 0.003 0.000 0.260 391 G HA3 -0.355 3.607 3.960 0.003 0.000 0.260 391 G C 1.143 176.021 174.900 -0.037 0.000 0.976 391 G CA 0.485 45.318 45.100 -0.445 0.000 0.655 391 G HN 0.873 nan 8.290 nan 0.000 0.533 392 A N 0.247 123.051 122.820 -0.027 0.000 1.986 392 A HA -0.057 4.265 4.320 0.003 0.000 0.220 392 A C 2.024 179.670 177.584 0.102 0.000 1.171 392 A CA 2.378 54.473 52.037 0.096 0.000 0.640 392 A CB -0.368 18.747 19.000 0.192 0.000 0.811 392 A HN 0.442 nan 8.150 nan 0.000 0.451 393 D N -0.777 119.647 120.400 0.040 0.000 2.178 393 D HA -0.121 4.521 4.640 0.003 0.000 0.201 393 D C 1.507 177.771 176.300 -0.060 0.000 0.980 393 D CA 1.099 55.077 54.000 -0.036 0.000 0.842 393 D CB -0.512 40.200 40.800 -0.147 0.000 0.948 393 D HN 0.681 nan 8.370 nan 0.000 0.472 394 H N -0.144 118.935 119.070 0.015 0.000 2.547 394 H HA 0.154 4.712 4.556 0.003 0.000 0.272 394 H C 1.354 176.727 175.328 0.076 0.000 0.989 394 H CA 0.486 56.578 56.048 0.072 0.000 1.214 394 H CB 0.552 30.417 29.762 0.171 0.000 1.389 394 H HN 0.137 nan 8.280 nan 0.000 0.577 395 R N 1.115 121.715 120.500 0.166 0.000 2.397 395 R HA 0.096 4.438 4.340 0.003 0.000 0.241 395 R C 0.916 177.263 176.300 0.078 0.000 0.914 395 R CA -0.162 56.011 56.100 0.122 0.000 1.071 395 R CB 0.748 31.122 30.300 0.124 0.000 1.116 395 R HN 0.293 nan 8.270 nan 0.000 0.524 396 R N 0.000 120.536 120.500 0.060 0.000 2.786 396 R HA 0.000 4.342 4.340 0.003 0.000 0.208 396 R CA 0.000 56.121 56.100 0.036 0.000 0.921 396 R CB 0.000 30.316 30.300 0.027 0.000 0.687 396 R HN 0.000 nan 8.270 nan 0.000 0.535